Conference Program | ECC 2018 | July

Program Schedule

Keynote Speaker
Time:	Title Title: Carbon-Based Catalytic Materials for Energy Conversion Jiesheng Chen Shanghai Jiao Tong University, China	Biography χ Biography Jiesheng Chen Shanghai Jiao Tong University, China Professor Jie-Sheng Chen received his PhD degree from Jilin University in 1989 and worked as a postdoctoral fellow in the Royal Institution of Great Britain, the United Kingdom, from 1990 to 1994, and as a professor in the Department of Chemistry, Jilin University from 1994 to 2008. Since 2008, he has been a professor in the School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University. His research interest is the synthesis of solid compounds and composite materials with new structures and functions. Abstract χ Abstract Jiesheng Chen Shanghai Jiao Tong University, China Carbon-based materials have great potential in application for energy storage and conversion because of their low cost, high stability and rich microstructure features. A series of carbon-based materials, represented by g-C3N4 and graphene composites, have been prepared and employed as catalysts for hydrogen abstraction from organic molecules and for electrocatalytic splitting of water. Metal nanoparticles and semiconductor supports have been integrated to form efficient catalysts for hydrogenevolution reactions.We have investigated in detail the microscopic structures, the active sites and the transport efficiencies for matter and electrons of the carbon-based materials.
Keynote Speaker
Time:	Title Title: Tuning Photocatalytic Semiconducting Materials for Environmental and Greenchemistry Hyoyoung Lee Sungkyunkwan University, South Korea	Biography χ Biography Hyoyoung Lee Sungkyunkwan University, South Korea Prof. Hyoyoung Lee has completed his PhD at Department of Chemistry, University of Mississippi, USA in 1997. He did his postdoctoral studies at North Carolina State University. He worked at Electronics and Telecommunications Research Institute and then moved to Dept. of chemistry, Sungkyunkwan University as a full professor. He served as a director of National Creative Research Initiatives. Currently, he has served as an associate director of Centre for Integrated Nanostructure Physics, Institute of Basic Science. His current research area is low energy bandgap 0-2D semiconducting materials. He has written more than 141 journal articles with top-tier journals. Abstract χ Abstract Hyoyoung Lee Sungkyunkwan University, South Korea A tuning of the energy bandgap of semicondunding metarials including transtion metal chalcogenides (TMCs) including TiO2, MoS2, and CoS2have been paid attention for energy conversion and environmental issues. Herein, we like to introduce new findings about the visible-light driven blue TiO2 materials for photo-catalytic hydrogen evolving reaction (HER) and for a removal of algae from water. In addition, we like to report new layered ternary transition metal chalcogenides (TTMCs) material to overcome to the limitation of active sites which is challenging in binary transition metal chalcogenides (BTMC) such as MoS2 towards electrochemical hydrogen production. We carefully designed the TTMC materials that contain two transition metals Cu and Mo with chalcogen S. The TTMC, Cu2MoS4 has been successfully synthesized by a facile solution-processed method. Moreover, by anion doping such as Se in as the synthesized Cu2MoS4, it has been found that TTMC can be exfoliated into single layer nanosheets. Furthermore, by controlling the number of layers, single layers TTMC exhibit the highest electrocatalytic activity towards HER because the single layers can provide more catalytic active sites than multilayers and bulk. As a result, our TTMC work can guide new strategy for the developments of applications of TMCs in HER. Finally, we like to demonstrate new strategy to satisfy all requirements for the development of a highly active and remarkably durable HER electrocatalyst in both acidic and alkaline media via anion-cation double substitution into a CoS2 moiety for preparing 3D mesoporous pyrite-metal vanadium-cobalt phosphorsulphide (Co1-xVxSP).
Keynote Speaker
Time:	Title Title: Catalytic Peptide Synthesis Hisashi Yamamoto Chubu University, Japan	Biography χ Biography Hisashi Yamamoto Chubu University, Japan Yamamoto received his Ph.D. from Harvard (Professor E. J. Corey). His first academic position was as Assistant Professor at Kyoto University, and in 1977 he was appointed Associate Professor of Chemistry at the University of Hawaii. In 1980 he moved to Nagoya University where he became Professor in 1983. In 2002, he moved to United States as Professor at the University of Chicago. In 2012, he moved back to Nagoya as Professor and Director of Chubu University. He has received the Prelog Medal (1993), the Chemical Society of Japan Award (1995), the National Prize of Purple Medal (Japan) (2002), and Tetrahedron Prize in 2006, and ACS Award for Creative Work in Synthetic Organic Chemistry (2009), Roger Adams Prize (2017) (h-index 104). Abstract χ Abstract Hisashi Yamamoto Chubu University, Japan Catalytic peptide synthesis is the long-standing problems for chemical synthesis. One of the most difficult problems for previous synthesis is that the required activated carboxylic acid which caused 1) The racemization of the product and 2) the equimolar usage of the activated ester unit results significant amounts of side products. These issues results difficult to purify the product from by-products. Generally, Lewis acid catalyst interacts the basic site of molecule and activates another functional group nearby the activated site. Because of the activation by Lewis acid catalyst, even simple methyl ester is able to be used for the reaction. This activation process will avoid any racemization path since the coordination of Lewis acid to the methyl ester may not be attacked by the amide oxygen intramoleculaly. For the basic site (anchor) of the molecules, we are able to use hydroxyl group or equivalents, such as hydroxyl amine and oxime. Lewis acid catalyst can be used various metal alkoxides such as Ta or Nb alkoxides with 1-10 mol% loading. Generally, the amidation proceeds without using any solvent from room temperature up to 80oC in quantitative yields. The necessary reduction proceeds diastereoselctively in quantitative yields using palladium catalyst with atmospheric pressure of H2. With this simple procedure in hand, we are able to introduce the new amino acid unit to the polypeptide chain in two steps with high yields. The proposed process has huge potential for future drug industry.

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Sessions: Analytical Chemistry & Biochemistry and Agricultural Chemistry & Biological and Physical Chemistry
Time:	Title: Chromophoric Interaction in Truepera Radiovictrix-2 Mihir Ghosh Weizmann Institute of Science, Israel	Biography χ Biography Mihir Ghosh Weizmann Institute of Science, Israel Dr. Mihir Ghosh started his Ph.D. in 2013 and received degree in 2015 from Visva-Bharati University (India), working on photophysics and non-radiative emissions of porphyrins. He was a Visiting researcher at Indian Institute of Technology, Kanpur, in 2015. Then he joined Indian Institute of Technology, Mandi, in 2015 as a postdoctoral fellow. Since 2016 he is a postdoctoral fellow in Weizmann Institute of Science, Rehovot, Israel. His research focus is molecular mechanism for the function of retinal protein. Abstract χ Abstract Mihir Ghosh Weizmann Institute of Science, Israel Understanding the formation and structure of the light harvesting complex systems is the key for the conversion and storage of solar energy. Rhodopsin is a light sensitive protein which is used in visual photo-transduction. Microbial rhodopsins is a family of membrane proteinsconsist of seven trans-membrane alpha helixes with a retinal chromophore covalently bound to the protein. Xanthorhodopsin (XR), a retinal based proton pump membrane protein from Salinibacter ruber which in addition to the retinal chromophore it contains also a salinixanthin carotenoid. Salinixanthin acts as a light-harvesting antenna and transfers approximately 40% absorbed quanta to the retinal. Therefore, salinixanthin plays an important role in the maximization of energy transfer efficiency. Here we report a new functional class of a microbial rhodopsin,derived from hot springs, a light-driven sodium ion pump, Trueperaradiovictrix-2 (TR2). TR2 is a retinal based membrane protein, which use retinal molecule to harvest the solar energy.Reconstitution of TR2 with the salinixanthin is accompanied by characteristic changes in absorption spectra and the appearance of CD bands similar to those observed for XR, which is an indication of immobilization and twist of the carotenoid in the binding site. The results indicates that salinixanthinbinds to TR2 in a conformation similar to that in XR.
Time:	Title: COGRIMEN – Coarse-Grained Method for Modeling of Biological Systems in Implicit Environments Przemyslaw Miszta University of Warsaw, Poland	Biography χ Biography Przemyslaw Miszta University of Warsaw, Poland Abstract χ Abstract Przemyslaw Miszta University of Warsaw, Poland The COGRIMEN (COarse-GRainedIMplicit Environments) method combines coarse-grained (CG) representations of proteins with dynamics in implicit environments including water and membrane.In COGRIMEN we implemented the most frequently used the coarse-grained force fields MARTINI and RB-CG as well as the membrane potential employed in IMM1 method.Usage of CG representations in implicit environments allows to increase time of molecular dynamics simulations of membrane protein system by at least one order of magnitude or to increase number of proteins in the system by one order of magnitude, depending on size of protein. The method may be used for study of formation of protein oligomers and their dynamics in cell membranes. The COGRIMEN method facilitates using of large number of proteins in a single simulation which enables estimation of kinetic parameters of processes linked to protein-protein interactions and binding of peptide ligands by proteins. This method may be used to study processes of cellular signaling and formation of large protein complexes in cell membranes.
Time:	Title: The Mechanism of Ligand Binding to CB1 Cannabinoid Receptor Jakub Jakowiecki University of Warsaw, Poland	Biography χ Biography Jakub Jakowiecki University of Warsaw, Poland In 2002 Jakub Jakowiecki graduated from a high school with natural profile. Afterwards he studied at the Interfaculty Individual Studies in Mathematics and Natural Sciences (MISMaP) at University of Warsaw. In 2008 he received his Masters degree in Chemistry (specialization: organic chemistry) and started his PhD studies in organic chemistry at University of Missouri (Columbia, Missouri in United States) which he has not finished because of health problems. In 2013 Jakub changed his specialization to theoretical chemistry and started a PhD research in BIOmodeling group directed by prof. Sławomir Filipek at the University of Warsaw. He has been studying G protein coupled receptors (GPCRs) and other membrane proteins ever since. His scientific interests focus on GPCRs binding hydrophobic ligands, especially cannabinoid and sphingosine 1 phopshate receptors, which are the topic of his PhD thesis. He also works in the project which aims to find a cure for Alzheimers disease and participates in a development of GPCRM modeling service (a non-profit web service for GPCRs modeling). In his research Jakub uses techniques such as: Homology modeling, ab initio modeling, docking, interaction fingerprints (IFPs) and molecular dynamics simulations (MD) plus various modifications of this method, such as steered molecular dynamics (SMD), supervised molecular dynamics (SuMD) and replica exchange molecular dynamics (REMD). Abstract χ Abstract Jakub Jakowiecki University of Warsaw, Poland Although most ligandsenter G-protein-coupled receptors (GPCRs) from extracellular site, it has been reported, that some hydrophobic ligands access the receptor’s binding site from the membrane rather than from bulk water. In order to identify the most probable ligand entrance pathway into CB1 receptor orthosteric binding site we performed several Steered Molecular Dynamics (SMD) simulations of various CB1 ligands, pulling them from the receptor’s binding site with constant velocity andthe smallest forces were measured during pulling between TM7-TM1/TM2 helices. We have also performed Supervised Molecular Dynamics (SuMD) simulations for two CB1 agonists, anandamide and THC, entering CB1 receptor’s binding site and found the same pathway as in pulling simulations. Using SuMD we were also able to reproduce the THC binding pose predicted by docking to CB1 receptor crystal structure [1]. The results of similar simulations performed for S1P1 receptor, together with the mutagenesis studies results for rhodopsin [2] suggest that theligand entrance between TM7 and TM1 is a quite common scenario forhydrophobic ligands binding GPCR's.
Time:	Title: A Novel Approach to Assess the Total Antioxidant Capacity (TAC) by Flow Injection Analysis Sirirat Panich Rajamangala University of Technology, Thailand	Biography χ Biography Sirirat Panich Rajamangala University of Technology, Thailand Dr. Sirirat Panich received her PhD degree from Imperial College London in 2017. She is a lecturer in the Sub division of Chemistry, Division of Science, Faculty of Science and Technology, Rajamangala University of Technology PhraNakhon, Bangkok, Thailand from 2010 to now. Her research interest is the development of analytical method to be a sensor by using flow injection analysis techniqueespecially in pharmaceutical and environmental chemistry. Abstract χ Abstract Sirirat Panich Rajamangala University of Technology, Thailand Imipramine has widely used as an antidepressant. The oxidation of imipramine can produce a deep blue free radical. A novel method for measuring total antioxidant capacity (TAC) has been developed. The principle is based on generating blue radical with the aim of eliminating the interference colorfrom fruit samples as the blue fruit is rare. The intense blue imipramine radical can be easily scavenged by antioxidant compounds presentingin the samples. The decreasing in the absorption spectrum at 620 nmis related to antioxidant capacity andcan be detected byspectrophotometer technique. Rapid throughputs and reproducibility were improved by cooperating with flow injection analysis (FIA) technique. The variables affecting the signal such as pH, reagent concentrations, flow rate and sample loop were optimized.The linearity was found to be up to 50 mg ascorbic equivalent/L and the relative standard deviation(RSD) was less than 1%. The method was applied for the determination of 22 fruit extracts. The results revealed the different antioxidant capacity in Thai fruits which Terminalia chebula Retz. has the most TAC following by PhyllanthusemblicaLinn. and Syzygiumcumini (L.) Skeels, respectively. A good correlation of the present method was observed in good agreement with the traditional method, DPPH at 98%. The developed method was simple, stable, inexpensive, environmental friendly and automated for TAC evaluation.
Time:	Title: Mechanism and Regulation of a Membrane Protein Chaperone Shu Ou Shan California Institute of Technology, USA	Biography χ Biography Shu Ou Shan California Institute of Technology, USA Work in the Shan lab aims to understand the mechanism of cellular machines in protein biogenesis and homeostasis, by integrating quantitative approaches in biochemistry, biophysics and mechanistic enzymology with structural and molecular cell biology. Unique to Dr. Shan's research is an attempt to understand complex cellular processes at the level of quantitative models that provide accurate predictive power. Her current work focuses on the mechanism of co- and post-translational protein targeting pathways, the roles and mechanisms of molecular chaperones dedicated to membrane proteins, and the principles of molecular recognition and regulation by a large, growing class of dimerization-activated nucleotide hydrolases. Abstract χ Abstract Shu Ou Shan California Institute of Technology, USA Molecular chaperones play key roles in maintaining protein homeostasis within cells. Membrane protein chaperones face particular challenges, as they not only protect highly aggregation-prone membrane protein substrates, but also need to achieve tight spatiotemporal coordination of their chaperone cycle. I will describe our biochemical and biophysical work that define the chaperone cycle for cpSRP43, which protects the largest family of membrane proteins, the Light Harvesting Chlorophyll a/b-binding Proteins (LHCPs), during their delivery to the thylakoid. Our study revealed that cpSRP43’s substrate binding domain samples at least three distinct conformations. This enables it to be readily switched ‘on’ by positive regulators in the soluble phase to ensure tight substrate binding, and be switched ‘off’ by the translocase at the membrane to ensure facile and productive substrate release. Our work demonstrates how the intrinsic conformational dynamics of a chaperone enables spatially coordinated substrate capture and release, and suggests how leveraging the activitiesand properties of cpSRP43 provides opportunities for bioengineering efforts.
Time:	Title: The Unpaired Electron Spin Density Distribution in Reduced [2Fe-2S] Clusters by 13C-Cysteine Labeling Alexander Tomoaki Taguchi MIT School of Science, USA	Biography χ Biography Alexander Tomoaki Taguchi MIT School of Science, USA Alexander Tomoaki Taguchi career as a magnetic resonance spectroscopist began at the University of Illinois at Urbana-Champaign(USA) Biophysics graduate program. He studied photosynthetic reaction centers using pulsed Electron Paramagnetic Resonance to obtain high-resolution insight into the structure-function relationships of the electron transport processes. He then transitioned into the field of iron-sulfur clusters as a postdoctoral fellow at the Nippon Medical School in Tokyo, Japan. Currently he is working as an NIH postdoctoral fellow on solid-state Nuclear Magnetic Resonance fast magic angle spinning on membrane proteins at the Massachusetts Institute of Technology. Abstract χ Abstract Alexander Tomoaki Taguchi MIT School of Science, USA Iron-sulfur clusters are some of the most versatile classes of electron transport mediators in biology. The roles of these metal centers are predominantly determined by the coordinating ligands (typically cysteine and histidine) that modify the electronic structure of the cluster. Here we determine the spin density distribution onto the cysteine ligands for the three major classes of the reduced [2Fe-2S](His)n(Cys)4-n (n=0,1,2) cluster by site-specific 13C isotope labeling of the cysteine-carbons. The spin distribution is asymmetric and delocalizes further along the reducible Fe2+ ligands than the Fe3+ ligands. The preferential spin transfer onto the chemically reactive Fe2+ ligands supports that the orientation of the cluster in proteins is not arbitrarily decided, but rather is optimized for better electronic coupling with redox partners. Finally, the resolution of all cysteine-carbon 13C hyperfine couplings provides a measure of the relative covalencies of the metal-thiolate bonds not available from other techniques.
Time:	Title: The Biomineral Analysis of Some Polyherbal Formulations from India by Instrumental Neutron Activation Analysis (INAA) and Atomic Absorption Spectroscopy (AAS) Bharati Pardeshi University of Pune, India	Biography χ Biography Bharati Pardeshi University of Pune, India Abstract χ Abstract Bharati Pardeshi University of Pune, India Like vitamins, minerals are needed to facilitate normal body functions including food metabolism, energy production and cell repair. They also make up important structures in your body such as your bones and are found in tissues and hormones. Different types of minerals are needed in varying amounts to keep your body healthy. Our body needs large amounts of major minerals viz. include calcium, magnesium, phosphorus, potassium, chloride and sulfur and only very small amounts of trace minerals viz. include iron, copper, zinc, manganese, fluoride, selenium and cobalt. For normal body function,without minerals our body would not be able to build new tissue, flex and contract muscles, transmit nerve impulses, clot blood, maintain a neutral pH and keep heart beating. Medicinal plants are essential natural resource of major,minor ,trace and new bioactive products for drug development. Present study was investigated to the elemental analysis of polyherbal Medicinal formulations by Instrumental Neutron activation Analysis and Atomic Absorption Spectroscopy. Medicinal herbals formulations from India, prescribed for specific treatment purposes were analyzed by Instrumental Neutron Activation Analysis using 252Cf, Californium spontaneous fission neutron source(flux *109 n s-1) and the induced activities were counted by γ-ray spectrometry and Atomic Absorption Spectroscopy techniques (Perkin Elmer 3100 Model) available at University of Pune, India was used for the measurement of major, minor and trace elements from five polyherbal Ayurvedic formulations. 15 elements viz.Al, K, Cl, Na, Mn by Instrumental neutron activation analysis and Cu, Co, Pb Ni, Cr, Ca, Fe, Zn, Hg and Cd by Atomic Absorption Spectroscopy were analyzed from different Ayurvedic herbal formulations. A critical examination of the data shows that the elements Ca, K, Cl, Al and Fe are found to be present at major levels in most of the samples while the other elements are present in minor or trace levels. The elemental concentration in different medicinal formulations is discussed. A deficiency in a major or trace mineral can lead to poor health and serious illness that affects numerous body systems. Human body does not prepare minerals by our own. So if deficiency occurs then adjusting dose as per requirement medicinal formulation provides the required quantity of minerals.
Time:	Title: In Silico Design and Experimental Characterization of an Oligopeptide Targeting the Ebola Virus Vp24 Protein Stefano Pieraccini University of Milan, Italy	Biography χ Biography Stefano Pieraccini University of Milan, Italy Dr. Stefano Pieraccini is Assistant professor at the Chemistry department of Universita degliStudiStudi di Milano. His research activity is focused on molecular modeling of biomolecules.In particular he is interested in the computational study of protein-protein interactions, using molecular dynamics and free energy calculations. In recent years, his group focused on the design and optimization of peptides and small molecules acting as protein-protein interactions inhibitors. Abstract χ Abstract Stefano Pieraccini University of Milan, Italy Ebola virus is the etiologic agent of a hemorrhagic fever with a very high human fatality rate, ranging from 50% to near 90%. The virulence and high lethality of this virus are due to different factors, in particular to its ability to inhibit both the innate immune response in the early stages of infection and the subsequent adaptive specific immune responses of the host organism. The Ebola viral Protein 24 (VP24) inhibits interferon signaling through its interaction with the human protein Karyopherin, thus impairing the immune response of the host against the infection and increasing its rate of diffusion into the organism and its lethality. This makes VP24 a potential pharmacological target, as the inhibition of its interaction with Karyopherin could reduce Ebola virulence. We carried out an atomic level study of the network of interactions between VP24 and Karyopherin using molecular dynamics and computational alanine scanning. Modeling the VP24–Karyopherin complex allowed us to identify the amino acid residues responsible for protein–protein binding and led to the identification of a nonapeptide with VP24 binding potential. Subsequently, the ability of this peptide to actually bind VP24 in solution has been assayed using Saturation Transfer Difference NMR and Circular Dichroism. Experimental and molecular modeling data concerning the VP24–peptide complex have been compared and putative peptide binding sites and modes will be discussed.
Time:	Title: Non-Aqueous Solvent Based on Protein- Polymer Surfactant Conjugates Kamendra Sharma Indian Institute of Technology, India	Biography χ Biography Kamendra Sharma Indian Institute of Technology, India Abstract χ Abstract Kamendra Sharma Indian Institute of Technology, India Non-aqueous solvents particularly those having low-volatility are of great interest for the bio-catalytic synthesis of utility chemicals and fuels. In this context, ionic liquids, and deep eutectic solvents have been identified as green and environmental friendly solvents for various organic transformations. In spite of finding usage in variety of applications the ionic liquids have several limitations in terms of toxicity, preparation, high cost, and most importantly their inability to disperse proteins with the structure of the later intact. Here we show novel solvent- like properties of a water-less bio-conjugate system (WL-BC) formed via electrostatic binding of anionic polymer surfactant on to the surface of positively charged globular protein. This highly viscous, low volatility material containing <1 wt. % water, above its solid-liquid transition temperature of ≈27°C can be used to dissolve, and disperse variety of solutes of different sizes (ranging from few angstroms to microns) and surface chemistries. Using a combination of bright field optical microscopy and fluorescence spectroscopy we show that dry and powdered protease enzyme can be solubilized and dispersed at 30°C in the WL-BC solvent. This solubilisation is accompanied by a a decrease in the tryptophan emission from WL-BC possibly as a result of protease mediated change in environment around tryptophan residues on the bio-molecular solvent. Time-correlated single photon counting experiments for a relatively smaller dye molecule (Coumarin 153; C153) dispersed in the WL-BC shows a single lifetime of 5.4 ns which is different from the two lifetimes of 1.93 ns and 5.32 ns observed for native biomolecule in the aqueous solution. The lifetime data also shows that the C153 binds similarly irrespective of its sequence of addition in the steps related to the synthesis of the WL-BC. Interestingly, experiments performed by mixing of 1 μm polystyrene beads dry powder (diffusion coefficient approximately 3 orders of magnitude slower than C153 and protease) in WL-BC liquid shows complete dispersion of the former within 24 hrs, thus highlighting the widespread prospective utility of these materials as media and catalysts.
Time:	Title: Methods Differentiating Agonists and Non-Agonists Binding to GPCRS (G-Protein-Coupledreceptors) Slawomir Filipek University of Warsaw, Poland	Biography χ Biography Slawomir Filipek University of Warsaw, Poland Prof. Sławomir Filipek is a leader of Biomodeling Laboratory. His research interests are molecular dynamics simulations of biological systems mainly the membranous proteins and their complexes with small ligands and with other proteins. His research group investigates how the activation processes are going on in proteins, especially in G-protein-coupled receptors (GPCRs), and how the allosteric factors (lipids, ions) are influencing their functions. His group also performs ligand docking to proteins and employ a range of methods for drug design. In the material science area his group investigates how graphene, carbon nanotubes as well as lipid cubic phases interact with proteins. Abstract χ Abstract Slawomir Filipek University of Warsaw, Poland G-protein-coupled receptors (GPCRs) represent the largest family of surface receptors, with approximately 800 members in human genome. The participation of GPCRs in numerous physiological and pathological processes entails a potential role for their modulation by ligands of various functions: agonists (increase receptor activity), antagonists (block the receptor not changing the activity), and inverse agonists (decrease activity). GPCRs are extremely important as molecular targets for drugs in medicine since their ligands are used in the treatment of many diseases, including cardiovascular and mental disorders, cancer, and viral infections. There is also well documented direct and indirect involvement of GPCRs on neurological disorders like Parkinson’s and Alzheimer’s diseases.Currently, approximately 30%-50% of drugs in clinical use exert their effects by acting on GPCR-mediated signaling pathways. It is estimated that global market for GPCRs reached over $100 billion,therefore, the pharmaceutical industry is greatly interested in reliable methods to assess the function of GPCR ligands with their multi-dimensional spectrum of actions.The approaches used for GPCR agonist/non-agonist differentiation involve: the molecular fingerprints; ligand docking to active and inactive receptor structures; molecular dynamics and metadynamicssimulations, network correlation analysis, methods using specific parameters of the ligand binding site, and others
Time:	Title: Cooperative Catalysis in C-Glycosidation of Unprotected Di- and Trisaccharide Aldopyranoses with Ketones Avik Kumar Bagdi TDB College, India	Biography χ Biography Avik Kumar Bagdi TDB College, India Avik Kumar Bagdi received his B.Sc. (2007) and M.Sc. (2009) in chemistry from Visva-Bharati (India). He received his Ph.D. degree (2014) in organic chemistry from the same university, under the supervision of Dr. Alakananda Hajra. He received “2014 Lilly Outstanding Thesis Awards”. Dr. Bagdi carried out his post doctoral research with Prof. Fujie Tanaka in Okinawa Institute of Science and Technology Graduate University (OIST), Okinawa, Japan. Currently, Dr. Bagdi is an assistant professor in Trivenidevi Bhalotia College, Raniganj and he is also a visiting researcher in OIST, Okinawa, Japan. His current research interest is focused on the development of copper-catalyzed novel methodologies for the synthesis of heterocyclic compounds. Abstract χ Abstract Avik Kumar Bagdi TDB College, India Carbohydrates have gained much interest due to its wide applications in biochemistry, medicinal chemistry, and drug discovery. As a consequence synthesis of carbohydrate derivatives is of great importance over the years. C-Glycosidation of carbohydrates is one of the important reactions for the synthesis of carbohydrate-derived pharmaceuticals, glycoconjugates, and other functional carbohydrate derivatives. However direct C-glycosidation reactions of unprotected carbohydrates are often difficult due to the interaction between the catalyst/reagents and the hydroxyl groups in carbohydrates. Thus, glycosidations are generally carried out by protecting the hydroxyl groups. In addition, C-glycosidation reactions have often been performed on pre-activated forms of carbohydrates or on specific precursors bearing functional groups for the bond formation at the anomeric carbons. From the point of view of green chemistry it is highly desirable to develop an efficient and direct methodology for the C-glycosidations of unprotected carbohydrates avoiding the steps for protection/deprotections and generation of activated anomeric carbon. Although there are few methodologies for C-glycosidations of unprotected monosacharides; C-glycosidations of unprotected disaccharides/trisacharides are scarce. We have developed a cooperative catalytic system for the direct C-glycosidation of unprotected di- and trisaccharide aldopyranoses with ketones under room temperature (Figure 1). Insights obtained from our investigation on cooperative catalysis for the C-glycosidation will be useful for the development of related reactions.
Time:	Title: Drug-DNA Interaction on Combed DNA Fibres Hemendra Yadav University of Rajasthan, India	Biography χ Biography Hemendra Yadav University of Rajasthan, India Dr Hemendra Yadav is a Dr DS Kothari Post Doctoral Fellow. He has also been awarded with SERB-National Post Doctoral Fellowship. He has been awarded PhD from University of Rajasthan, Jaipur. He has worked at Birla Institute of Scientific Research as a Research Associate for seven years in multiple projects related with DNA combing, bioactivation of rock phosphate. He has got diverse multidisciplinary research experience in bioinformatics, DNA combing technology and microbiology. Abstract χ Abstract Hemendra Yadav University of Rajasthan, India DNA combing is a technique by which single DNA molecules are combed over coated glass surfaces. Combed DNA fibres can be used for studying drug-DNA interaction but no study has taken place where drug-DNA interactions were observed by fluorescent microscope rather than atomic force microscope. We optimized several combing solutions over different coating surfaces for its use in several different applications. Platinum cancer drugs form adducts with DNA molecules, such interactions can be studied by using cancer drug in solution form on combed DNA fibers. Combing solution optimized by us was having high retention, higher fluorescent intensity, and lower background on coated glass surfaces. While optimizing the combing solution it was taken into consideration that the combing solution constituents don’t hinder adduct formation by anticancerous drugs to bound combed DNA fibres. Observing adducts of DNA on combed DNA fibres is easier as compared to previous studies where such studies were performed on DNA combed over mica surfaces. In this study DNA adducts with anticancerous drugs such as Cisplatin was observed by fluorescent microscope and is the first report where adducts were visible without the help of atomic force microscope. We can thus use DNA combing technology to study effect of anti-cancerous drugs on DNA, also effect of different drugs on DNA can be studied by using our combing solution optimized especially for such purposes.
Sessions: Computational Chemistry & Data Science and Chemistry & Environmental Chemistry and Green Chemistry
Time:	Title: Biofuel Cells Based on Glucose Electrooxidation at Conducting Polymer Modified Electrodes with Palladium and Platinum Nanoparticles Ziad Khalifa British University in Egypt, Egypt	Biography χ Biography Ziad Khalifa British University in Egypt, Egypt Abstract χ Abstract Ziad Khalifa British University in Egypt, Egypt Glucose fuel cells are considered a promising power supply with a competent long-term stability and power density. In this respect, new modified electrodeswerefabricatedfor biofuel cell basedonelectrochemical polymerization of organic monomer on glassy carbon electrodes. Aninvestigation was carried out on the catalytic electrooxidation of glucose in basic solution utilizing conducting polymer electrodes modified by incorporation of palladium-nanoparticles (PdNPs) and/or platinum-nanoparticles (PtNPs) dispersed inthe poly(1,8-aminonaphthalene) (p1,8-DAN) film.The prepared Pd/p1,8-DAN/GC, Pt/p1,8-DAN/GC, Pd/Pt/p1,8-DAN/GCandPt/Pd/p1,8-DAN/GC catalysts showed excellent electroanalytical performance with excellent operation/storage stability. Higher activity and stability of Pt/Pd/p1,8-DAN/GC catalyst were observed.These versatile kind of modified electrodesrenderthe potential candidates for developing a new generation of glucose biofuel cells.
Time:	Title: Theoretical Vibrational Spectroscopy of Hydrogen-Bonded Complexes, Liquids and Solids Marek J. Wojcik Jagiellonian University, Poland	Biography χ Biography Marek J. Wojcik Jagiellonian University, Poland Professor Marek Janusz Wójcik received his Ph. D. and habilitation from Jagiellonian University. He has been a research associate at National Research Council, Canada and University of Chicago, and has been a visiting professor at numerous universities and institutes in Japan, USA, Canada, Sweden, France, Germany, Malaysia and South Africa. He is a professor of Jagiellonian University.His important contributions include Quantum-Mechanical Models for Spectra of Hydrogen-Bonded Systems, Theoretical Modeling of Vibrational Spectra of Water, Aqueous Ionic Solutions and Ices, Theoretical Studies of Multidimensional Proton Tunneling and Car-Parrinello Simulations of Spectra of Hydrogen-Bonded Crystals. He received Chevalier Cross of the Order of Rebirth of Poland. Abstract χ Abstract Marek J. Wojcik Jagiellonian University, Poland Theoretical model is presented for the X-H(D) stretching vibrations in hydrogen-bonded systems. The model takes into account an adiabatic coupling between the high-frequency X-H(D) stretching and the low-frequency intermolecular X...Y stretching modes, linear and quadratic distortions of the potential energy for the low-frequency vibrations in the excited state of the X-H(D) stretching vibration, resonance interactions between hydrogen bonds, Fermi resonance between the X-H(D) stretching and the overtone of the X-H(D) bending vibrations, and mechanical and electrical anharmonicities. The effects of deuteration and temperature on spectra are successfully reproduced by the model. Comparison between experimental and theoretical spectra is presented for different hydrogen-bonded systems, including ices. We present also the method of Car-Parrinello molecular dynamics used to calculate infrared spectra of crystals. Proton tunneling in tropolone is described by two-dimensional model potentials. The potentials have been fitted to quantum-mechanicaly calculated two-dimensional grid of energies, and used to analyze proton dynamics. The model PES well reproduces experimentally observed promotion of the tunneling by the excitation of the planar modes and suppression by the excitation of the out-of-plane modes.
Time:	Title: An Extended Electron Approach to the General Many-Body Problem Thomas Pope Newcastle University, United Kingdom	Biography χ Biography Thomas Pope Newcastle University, United Kingdom Thomas Pope Studied for a PhD in condensed matter theory at Lancaster University with CJ. Lambert, working on DFT and transport theory. Afterwards, worked at the University of Catania with G. Falci on Monte-Carlo simulations of quantum networks with noise-enhanced transport. Currently working at Newcastle University with WA. Abstract χ Abstract Thomas Pope Newcastle University, United Kingdom An extended electron model has been shown to fully recover many of the experimental results of quantum mechanics while avoiding many of the pitfalls and paradoxes [1, 2]. The formulation for many body electronic structure calculations in this context resembles to Kohn-Sham formulation of standard density function theory, but rather than referring to a large set of single electron orbitals, the extended electron model is formulated using only mass density and field components, leading to a substantial increase in computational efficiency. We present a proof-of-concept all-electron implementation of this method for a set of atomic systems and show that the model works in practice for atomic systems.
Time:	Title: Evaluation of the levels of heavy metals, Dissolved Organic Phosphorus (DOP) and Nitrogen (DON) in three Wetlands of Northern Nigerian Shaibu Yusuf Federal University, Nigeria	Biography χ Biography Shaibu Yusuf Federal University, Nigeria Abstract χ Abstract Shaibu Yusuf Federal University, Nigeria The levels of some heavy metals (copper, Cu; lead, Pb; zinc, Zn; cadmium, Cd; chromium, Cr and nickel, Ni), dissolved organic phosphorus (DOP) and dissolved organic nitrogen (DON) were seasonally determined in water samples from 35 sites which include Jebba, Baturiya, Lokoja, Matara-Uku and Nguru wetlands. The water samples were digested with concentrated trioxonitrate (V) acid at 85 0C for 2 hours on a hot plate and the metal levels were measured using atomic absorption spectrophotometer; the phosphorus and nitrogen levels were determined using the persulphate wet-oxidation method. The following range of values were obtained for the heavy metals; Cu (0.00349±0.001 to 0.0750± 0.04 mg/l), Pb (0.194±0.074 to 0.870±0.001 mg/l), Cd (0.00448±0.0033 to 0.0198±0.0001 mg/l), Cr (0.000 to 0.0469±0.001 mg/l), Zn (0.00849±0.009 to 0.144±0.296 mg/l) and Ni (0.0042±0.0056 to 0.0454±0.015 mg/l). Pearson correlation coefficient, analysis of variance, Tukey±s test, principal component analysis (PCA) and cluster analysis (CA) were used to assess the data and it was observed that lead has the highest mean concentration out of the six heavy metals measured. When the metals levels were graduated, they were found to be in the order of Pb> Cr > Zn > Cu > Cd > Ni in the wet season but the order changed drastically in the dry season as Pb>Cu > Zn > Ni >Cd > Cr. The Pb and Cd concentrations in all the sites of the wetland were higher than the WHO and NAFDAC guidelines, indicating that they wetlands water samples are unsafe for human consumption, thus relying on these wetlands as sources of food would have serious public health implications. Generally, the metal concentrations increased in the dry but decreased in wet season. The average values for DON and DOP obtained ranged from 10.7±22.8 to 71.1±14.9 mg/l and 0.464±0.229 to 1.84±1.39 mg/l respectively in the wetlands. The values obtained for DON during the dry and wet seasons are 71.1±14.9, 10.7±22.8, 26.7±9.40, 10.8±7.20, 17.4±7.10 and 46.8±11.3, 36.6±4.50, 46.1±11.0, 39.7±3.40, 38.2±1.80 mg/l respectively for J, BR, LA, M and N wetlands. While 0.464±0.229, 0.917±0.120, 0.782±0.251, 1.84±1.39, 0.601±0.603 and 1.60±0.422, 1.80±0.368, 1.82±0.771, 1.07±0.307, 1.45±1.45 mg/l were recorded for DOP in the dry and wet seasons respectively for J, BR, LA, M and N wetlands. There is no significant difference in DON and DOP concentration in both the dry and the wet seasons. Principal Component analysis and Cluster analysis were used to analyse the relevance of different heavy metals and identify their major sources. The results showed three factors for the heavy metals variability (72.5% of the total variance) that Zn, were dominated by PC1, Cd and Pb were associated with high values in the second component whereas Cr and Ni are higher in the third component. Cluster Analysis, (CA), for the sampling sites showed that industrial wastewater and atmospheric deposition were the major sources of heavy metals particularly Pb, Cd, Cr, Zn and Cu in these wetlands. High concentrations of DOP and DON in wetlands have been implicated for high yield of agricultural produce of the farmlands around the wetlands.

Sessions: Nanochemistry & Materials Chemistry and Polymers Chemistry
Time:	Title: Nano-Coating of Silicon Oxynitride on Titania Nanotubes and its Use in Sensors at Ambient Temperature Indu B Mishra Arizona State University, USA	Biography χ Biography Indu B Mishra Arizona State University, USA Dr. Indu B Mishra has a Ph. D. in Chemistry and Engineering from the University of Southern California. His graduate dissertation was Chemistry of Pentaborane under the guidance of late Professor Anton B Burg. Over the years he has worked on separation of uranium from vanadium, organotin compounds, and metallocarboranes as combustion catalysts, polymers as fuels for solid propellants, azides and tetrazoles as inflators for airbags culminating in study of metal oxide nanotubes. Dr. Mishra has been a professor in India, Brazil and Howard & Johns Hopkins universities in the U.S.A. He has worked in private industry as a research scientist for Talley industries of Arizona and Olin Corporation. Abstract χ Abstract Indu B Mishra Arizona State University, USA Our work is centered on metal oxide nanotubes and I will present our work on Titania nanotubes, TiNT, synthesized by the anodic oxidation of Titanium. We have made several metal ions derivatives by reacting freshly prepared TiNT with up to 60% hydroxyl groups with differing amount of metal acetates. Zinc ion substituted TiNT, TiNT-Zn, for example complexes with peroxide explosives such as Triacetone triperoxide, TATP resulting in a drastic change in electric conductance of the nanotube s, which has been utilized in designing a solid state nanotube sensor. To overcome the reaction of water and saline vapor, we developed Nano coating of silicon oxynitride on TiNT-Zn. We have also studied the depth profile of Zn in the nanotube by Nano-SIM.
Time:	Title: Optically Thin (< 15 Nm) Silver and Copper Films with a Dense Array of Tiny Holes Ross Hatton University of Warwick, United Kingdom	Biography χ Biography Ross Hatton University of Warwick, United Kingdom Ross Hatton is an Associate Professor of Chemistry at the University of Warwick in the United Kingdom (UK) and holder of a UK Engineering and Physical Science Early Career fellowship (2016-2020). He was awarded his PhD in 2003 from the University of Nottingham (UK) and a five-year Royal Academy of Engineering Research Fellowship in 2007. He has published over 50 papers in peer reviewed international journals and has a long-standing interest in exploring the utility of nanomaterials in emerging thin film photovoltaics, including carbon nanotubes, metal nanoparticles and nano-structured metal films. Abstract χ Abstract Ross Hatton University of Warwick, United Kingdom Optically thin (< 15 nm) films of silver and copper patterned with a dense array of tiny apertures have numerous potential applications in sensors, displays and the emerging generation of thin film photovoltaic devices. The key to unlockingthis potential is two-fold: (1) The development of sustainable processes that enable the formation of hundreds of millions ofmicron (and sub-micron) sized holesper square centimetre in said films, that are both low cost and scalable to large area.;(ii) The realisation of effective ways to slow air-oxidation of these very high surface/volumeratio metal films without electrically isolating the metal from its surroundings. This talk will describe recent developments in both areas by the Hatton group, motivated by the increasingly urgent needfor a class of window electrodematched to the challenging requirements organic and perovskite photovoltaics.
Time:	Title: Subcellular Organelle Targeting Photosensitizer Joon Myong Song Seoul National University, South Korea	Biography χ Biography Joon Myong Song Seoul National University, South Korea Prof. Joon Myong Song received his Ph.D. in 1997 at Kyushu University, in Japan. He worked as a postdoctoral research fellow from 1998 to 2004 at Iowa State University, Brookhaven National Laboratory, and Oak Ridge National Laboratory in United States. At present he is a professor and head of Department of Pharmacy at College of Pharmacy, Seoul National University in South Korea. His research area includes multifunctional nanoparticle for diagnosis and therapy and high-content cell-based drug screening and diagnosis using hyper-multicolor cellular imaging. He has published 110 peer reviewed papers in the top journals, 12 book chapters, and 11 patents. Abstract χ Abstract Joon Myong Song Seoul National University, South Korea 5,10,15,20-tetrakis(benzo[b]thiophene) porphyrin (BTP) is a newly synthesized hydrophobic photosensitizer. Various compositions of liposomes were used to alter the solubility of BTP. The photocytotoxicity, reactive oxygen species (ROS) generation capabilities, and subcellular localization of the various liposomal-BTPs were identified. DNA fragmentation assays and high content screening (HCS) assays were performed in order to shed light on the tumoricidal mechanisms of the liposomal-BTPs. The subcellular localization assays revealed that the localization of liposomal-BTP was dependent on not only the chemical properties of the photosensitizer, but also the properties of the delivery vehicle encapsulating the photosensitizer. The lipid composition of the liposomes seems to be the major contributing factor in determining its subcellular localization.2 Significant DNA fragmentation was observed in MCF-7 cells treated with a nucleus-localizing liposomal-BTP (DOPC-BTP and DOPE-BTP). Liposomal-BTPs were successful in inducing mitochondrial permeability transition (MPT), increasing cytosolic calcium concentrations, and activating caspase-3/7.
Time:	Title: Surfactant Free Synthesis of Platinum Nanoparticles for (Electro) Catalysis Jonathan Quinson University of Copenhagen, Denmark	Biography χ Biography Jonathan Quinson University of Copenhagen, Denmark Dr Jonathan Quinson is a Marie-Curie Individual Fellow at the University of Copenhagen, Denmark. He works on the surfactant free synthesis of nanoparticles for improved (electro) catalysis. He holds aMScifrom ESPCI ParisTech, Paris, France and a MRes in Green Chemistry from Imperial College, London, UK. He did his PhD at the University of Oxford, UK in materials science and bio-electrochemistry before joining the group of Prof Matthias Arenz in Copenhagen. His research interests are (nano) materials science (e.g. ‘green’ synthesis and characterisation) and energy (e.g. electrochemical processes). Abstract χ Abstract Jonathan Quinson University of Copenhagen, Denmark A toolbox for systematic studies of (electro) catalysts has been developed. The synthesis of colloidal suspensions of platinum nanoparticles (Pt NPs)is controlled separately fromtheir immobilisation on support materials. The influence of properties like size, nature of support, loading, distribution of the Pt NPs on a support material etc.can then be optimised independently. The resulting benefits for heterogeneous catalysis can then be assessed in a systematic manner. In this talk, the latest developments of this toolbox are highlighted. First, various ways to control the synthesis of Pt NPs using the surfactant free ethylene glycol processare presented. A specific focus is given to the size control of the NPs.Second, the NPs areshown to be suitable catalysts for electrochemical reactions like the oxygen evolution reaction after immobilisation on carbon supports or chemical transformationslike the hydrogenation of 2-butanone to 2-butanol after immobilisation on alumina. Finally, further promising development of the toolbox foroptimisation of supported catalysts are discussed.
Time:	Title: Synthesis and Applications of Fluorescent Poly (Coumarin-Triazole) for Metal Ion Sensing Neliswa Mama Nelson Mandela University, South Africa	Biography χ Biography Neliswa Mama Nelson Mandela University, South Africa Dr Neliswa Mama is a Senior Lecturer in the Department of Organic Chemistry at Nelson Mandela University, South Africa. She received her PhD in Chemistry from Nelson Mandela Metropolitan University in 2007. She completed her postdoctoral fellowship at the University of Stellenbosch under Professor Bert Klumperman. Her research interests include, asymmetric synthesis, synthesis of fluorescent polymers and applications of chemosensors for metal ions. Abstract χ Abstract Neliswa Mama Nelson Mandela University, South Africa Over the past few years, several analytical techniques for the determination of metal ions have been developed. These include, spectrophotometry, inductively coupled plasma mass spectrometry (ICP-MS), inductively coupled plasma atomic emission spectrometry (ICP-AES), voltammetric, atomic fluorescence spectrometry (AFS), cold vapor atomic absorption spectroscopy (CV-AAS) and neutron activation analysis. The disadvantages of these methods is that, they require expensive instruments, well-controlled experimental conditions, time consuming and complicated sample preparations.1 On the other hand, the use of chemosensors has attracted a great deal of attention due to their simplicity and selective for the detection of metal ions. The application of fluorescent conjugated polymers as chemosensors for metal ions has been a powerful tool in the recent years2. The use of these chemosensors have attracted considerable attention due to their ability to detect metal ions at very low concentrations3 In this study, fluorescent poly (coumarin-triazole) A and B in figure 1 were prepared in excellent yields by a well-established Cu(I)-catalysed click polymerization. The application of these novel polymers as chemosensors was investigated using a range of metal ions.
Time:	Title: Enantio Seperation of Chiral Molecules using Magnetic Substrates Yossi Paltiel Hebrew University, Israel	Biography χ Biography Yossi Paltiel Hebrew University, Israel Professor Yossi Paltiel is now in the Applied Physics Department in the Hebrew University of Jerusalem Israel. Prof. Paltiel has worked for both leading high-tech industry groups and in the academic world. Since July 2009, He is the leading the Quantum Nano Engineering group at the Hebrew University, Israel. Paltiel's group’s goal is to establish a way to incorporate quantum mechanics into room temperature "classical" computation and reading schemes. Professor Paltiel has published more than 100 papers in leading journals as well as issued 13 patents. Paltiel has a startup company named Valentis Nanotech founded in 2013. Abstract χ Abstract Yossi Paltiel Hebrew University, Israel Enantio-selectivity is an imperativein nature and many molecules in living organisms possess specific enantiomeric properties. It is commonly assumed that recognition of chirality and enantio-selection, both in nature and in artificial systems, are solely related to spatial effects, with the recognition process typically described using a “lock and key”-type model. We present a new quantum spin interaction which enables enantio-selection. In recent years, it has been suggested that charge redistribution in chiral molecules induces, enantio-specific electron preferred spin orientation (The Chiral-Induced Spin Selectivity (CISS) effect). These results led to the proposal that the spin polarization may affect enantio-recognition as well as other processes in Biology. In the talk I will give a short introduction about the CISS effect and why it is important for spin based devices. Then we show experimentally and explain that the interaction of chiral molecules with a perpendicularly magnetized magnetic substrate is enantio-specific. Thus, one enantiomer adsorbs preferentially when the magnetic dipole is pointing up, whereas the other is adsorbed faster for the opposite alignment of the magnetization direction. This allows for a generic enantiomeric separation technique. The interaction is not controlled by the magnetic field, but rather by the electron spin orientation. These results are important for chemists and biologists, and are highly relevant for both basic and applied studies
Time:	Title: Optimizing the Structural and Morphological Parameters of Copper and Copper Oxide Nanostructures for Electrochemical Reduction of CO2 Pravin Popinand Ingole Indian Institute of Technology Delhi, India	Biography χ Biography Pravin Popinand Ingole Indian Institute of Technology Delhi, India Dr. Pravin P. Ingole has been trained in electrochemistry and has been working in this domain for more than 10 years. His research interests include electrochemical investigations of nanophase materials for energy and environmental applications. This has included developing electro-catalytic materials for carbon dioxide reduction, oxygen reduction reactions which is one of the most important components of alkaline fuel cells and photo-electrochemical water splitting for the generation of hydrogen and oxygen. Recently, his research group has started working on super-capacitor applications where different metal oxide nanoparticles have been coupled with carbon nanostructures to enhance their capacitance values. Abstract χ Abstract Pravin Popinand Ingole Indian Institute of Technology Delhi, India The electrochemical reduction of CO2 into valuable compounds that can be used as the starting material for the production of fine chemicals can be the potential strategy to utilize this molecule of high environmental impact. Amongst the reported electro-catalytic materials for the reduction of CO2, copper/copper oxide (Cu/Cu2O) electrodes have been special in its catalytic conversion activities but yet their use at an industrial scale is far from the practice. However, understanding its unique ability to catalyze the hydrocarbon formation would be highly encouraging for the design of new active catalysts with better product selectivity and thus, deserve further investigation for its optimization through shape, composition and morphology. Here, we report our successful strategy for the optimization of an electro-catalyst based on dendritic shaped Cu nanoparticles (NPs) and Cu2O-rGO composite prepared by rudimentary simple and green electrochemical dissolution method. The morphology, crystallinity and composition of the dendrites are found to be strongly correlated with their electro-catalytic CO2 conversion activity. Moreover, the growth pattern of the Cu and Cu2O-rGO NPs was studied rigorously and an evolution of dendritic shapes have been optimized with respect to several electrolysis parameters viz. applied bias voltage, additives concentration (i.e. L-ascorbic acid and tri-sodium citrate) and electrolysis time and temperature.
Sessions: Nuclear Chemistry and Electrochemistry & Organic Chemistry and Inorganic Chemistry
Time:	Title: Immobilization of Electroactive Species into Polyaniline/Metal Oxide Composite Films Abdul-Rahman Al-Betar King Fahd University of Petrolum and Minerals, Saudi Arabia	Biography χ Biography Abdul-Rahman Al-Betar King Fahd University of Petrolum and Minerals, Saudi Arabia Dr. Al-Betar is an assistant professor in the Chemistry Department at King Fahd University of Petroleum and Minerals in Dhahran, Saudi Arabia. He obtained his B.S. degree and M.S. degree in kinetic chemistry from King Fahd University of Petroleum and Minerals. He graduated in 2012 from Memorial University in Canada with a Ph.D. degree in physical chemistry. His research is concerned with electrochemistry of conducting polymers at composite electrodes. He is also interested in teaching chemistry for youth using exciting approaches, as well as, training instructors to deliver exciting science to youth. He led the talented program for gifted students at King Fahd University of Petroleum and Minerals during summer sessions. Abstract χ Abstract Abdul-Rahman Al-Betar King Fahd University of Petrolum and Minerals, Saudi Arabia Conducting polymers have been the subject for the past decades in order to be used in many potential applications, such as sensors, electrocatalysis, displays, supercapacitors and batteries. The properties of the conducting polymers vary based on the employed synthesis parameters, and thus can be controlled and optimized for a certain application. Composite electrodes of conducting polymers/metals oxides can improve the stability and conductivity of the polymers. Ferrocyanide with its negative charge has been immobilized into polyaniline films which have been electrochemically synthesized by oxidative coupling carrying positive charges. The immobilization process occurs via coulombic attraction between the positive charge of the polymer chains and the negative charge of the electroactive species. The composite polymer films were characterized by using cyclic voltammetry, impedance spectroscopy, and scanning electron microscopy. Such novel way of immobilization enhances the sensitivity of the conducting polymer films toward various potential applications such as sensors.
Time:	Title: Synthesis of Isophthalates from Methyl Coumalate George Kraus Iowa State University, USA	Biography χ Biography George Kraus Iowa State University, USA Dr. George Kraus received a B.S. degree in chemistry from the University of Rochester in 1972 and a Ph.D. degree in chemistry from Columbia University in 1976. He went to Iowa State University where he is now a University Professor of Chemistry. Dr. Kraus has authored over 320 publications. He became an AAAS Fellow in 2009 and was elected as a Fellow of the Royal Society of Chemistry in 2013. His research interests include the development of green chemistry methods and the chemistry of biobased products. He is active in the NSF Engineering Research Center for Biorenewable Chemicals. Abstract χ Abstract George Kraus Iowa State University, USA We recently reported the preparation of substituted carbazoles via the reaction of 3-chloroindoles and methyl coumalate at 200 °C. This reaction involved an inverse electron demand Diels-Alder reaction followed by elimination of hydrochloric acid and carbon dioxide. With enol ethers the bicyclic lactone from methyl coumalate can be isolated if the reaction temperature is kept below 100 °C. A number of researchers have generated adducts of vinyl ethers with coumalates and have transformed them into substituted cyclohexenes.The ready availability of these bicyclic lactones offered the opportunity to open the lactone under acidic or basic conditions to produce isophthalates. This strategy utilizes all of the carbons of methyl coumalate, increasing the atom economy of the transformation. The reaction of the bicyclic lactone intermediates with para-toluenesulfonic acid in boiling methanol afforded very good to excellent yields of the diesters of isophthalic acids. Both cyclic and acyclic vinyl ethers react readily with methyl coumalate. Aromatization with PTSA in methanol gives good yields of isophthalates. The corresponding enol silyl ethers also formed stable adducts with methyl coumalate; however, the adducts do not undergo high-yield aromatization to afford the isophthalates. The two-step Diels-Alder/aromatization pathway to substituted isophthalates proceeds in high overall yields and is operationally convenient. A variety of alkyl, aryl and heteroaryl isophthalates can be prepared.
Time:	Title: Catalysis of Reactions of Allyltin Compounds and Organotin Phenoxides Wojciech Kinart University of Lodz, Poland	Biography χ Biography Wojciech Kinart University of Lodz, Poland Wojciech Kinart was born on the 17th of May 1953 in Lodz. He graduated from the University of Lodz in 1977. On the 17th of April, 1980, he was awarded the Ph.D Degree in Chemistry. In 1996 he was awarded the habilitation degree in Chemistry at the University of Lodz. He was the author of 120 papers, two chapters in Comprehensive Heterocyclic Chemistry III, Oxford, 2008; and one chapter in Tin Chemistry: Fundamentals, Frontiers and Applications, Wiley, 2008. Abstract χ Abstract Wojciech Kinart University of Lodz, Poland We have studied reactions of different allyltin compounds with 4-phenyl-1,2,4-triazoline-3,5-dione, diethyl azodicarboxylate and singlet oxygen in diethyl ether in the absence and presence of LiClO4. A strong catalytic effect of lithium perchlorate has been observed. We have also carried out the analogous studies with organotin phenoxides. The use of stannylation of phenols enhances their reactivity towards electrophiles such as DEAD, bis(trichloroethyl) azodicarboxylate and ethyl propiolate. The tri-n-butyltin phenoxides can be easily prepared by azeotropic dehydration of a mixture of phenol and bis(tri-n-butyltin oxide) in toluene. They react at room temperature with both azodicarboxylates to produce para-subsituted phenolic hydrazides in high yields. Whereas, their reaction at room temperature with ethyl propiolate gives either the derivatives of 3-phenoxyacrylic acid ethyl ester or 3-(2-hydroxyphenyl)acrylic acid ethyl ester. We have carried out the comparative studies of amination and vinylation of different phenols catalysed by LiClO4, SnCl4 and Et3N. We have also studied the mechanisms of these reactions.
Time:	Title: Electronic Properties of Various B-Doped Diamond (111)/Dye Molecule Interfaces Karin Larsson Uppsala University, Sweden	Biography χ Biography Karin Larsson Uppsala University, Sweden Karin Larsson is a Professor in Inorganic Chemistry at the Department of Materials Chemistry, Uppsala University, Sweden. She received a PhD in Chemistry in 1988. The research was directed towards investigation of molecular dynamic processes in solid hydrates by using solid state NMR spectroscopy. The scientific focus is on interpretation, understanding and prediction of the following processes/properties for both solid/gas interfaces, as well as for solid/liquid interfaces; i) CVD growth, iii) interfacial processes for renewable energy applications , and iv) interfacial processes for e.g. bone regeneration (incl. biofunctionalisation of surfaces). Abstract χ Abstract Karin Larsson Uppsala University, Sweden Diamond is a widely known material for its many excellent properties. A B-doped diamondis an excellent p-type material for solar cell usage. It is considered as one of the strongest candidates for photovoltic electric generation. In the present investigation, the adsorption of different dye molecules onto H-terminated diamond (111) surfaces, have been theoretically studied using Density Functional Theory (DFT) calculations.. The diamond surfaces were B-doped in order to make them p-type semi-conducting. The choice of dyes was based on the match between the electronic structures of these H-terminated B-doped diamond surfaces, and the respective dye molecules. The dye molecules in the presentstudy include C26H13NO3S4 (A), C35H37NO2S3 (B), C34H38OS2 (C), C32H36OS2 (D), and C31H35S3Br (E).The main goal with the present study was thereby to investigate and compare the photo-voltaic efficiency of the various dyes when attached to B-doped and H-terminated diamond surfaces. The calculated absortion spectra for in principle all of the different dyes were shown to be located in the most intense part of the sunlight spectrum. The usage of a combination of these different dyes would, hence, be an optimal choice in order to improve the light harvesting in a photovoltaic process.
Time:	Title: Electrodeposition of Neodymium in Room Temperature Ionic Liquid Electrolyte Batric Pesic University of Idaho, USA	Biography χ Biography Batric Pesic University of Idaho, USA Batric Pesic is a Distiguished Professor (teaching) at the University of Idaho. He has received BS degree in metallurgical engineering from University of Belgrade-Campus Bor; MS (1976) and PhD (1982) from University of Utah, USA. Upon graduation, Dr. Pesic moved to Canada and worked for H.B.M.S., Flin Flon, Manitoba. In 1983, he returned to the USA to join the University of Idaho. His research interests have been, initially in extractive metallurgy, followed by environmental subjects. Most current research is in electrochemistry in molten salts. He has extensive consulting experience with major chemical and metallurgical corporations in North America, Europe, and Africa. Abstract χ Abstract Batric Pesic University of Idaho, USA Electrodeposition of electronegative metals, such as those from lanthanide series of elements, requires the use of hydrogen ion free (non-aqueous) electrolyte solutions. This precondition is met by using the so called room temperature ionic liquids, as the relatively new class of electrolytes. In this research, the electrodeposition of neodymium was studied in 1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide(BMP-TFSI). The electrochemistry was studied by using the rotating disk technique, in which the working electrode was Pt, and respective counter and reference electrodes were graphite and silver/silver chloride. Cyclic voltammetry and chronoamperometry were the primary electrochemical techniques. The parameters studied were the effect of scanning potential range, scanning rate, cathodic and anodic vertex potentials. The role of absorbed water, and the presence of alcohols (ethanol), was also examined. The rotation speed parameter was of importance for calculation of reaction rate and mass transfer rate constants. The electrode surface characterization was performed by using optical and scanning electron microscopy.
Time:	Title: Molecular Catalysts for Water Splitting Marcelino Maneiro University of Santiago de Compostela, Spain	Biography χ Biography Marcelino Maneiro University of Santiago de Compostela, Spain Dr. Maneiro received his Ph.D. degree in 1998 at University of Santiago de CompostelaUSC (Spain), working on the field of artificial photosynthesis. From 1998 to 2000, Maneiro was a Postdoctoral Fellow at Princeton University, USA; in 2004, he was a Visiting Researcher at the RCSI, Ireland. Since 2000, Maneiro has occupied different researcher and academic positions at USC, and he became a Professor of inorganic chemistry in 2007. Maneiro has authored more than 55 scientific publications. His research topics focus on biomimetic catalysts studying their capacity to oxidize water or their antioxidant activity. Abstract χ Abstract Marcelino Maneiro University of Santiago de Compostela, Spain Decomposing water is the more direct way to produce hydrogen, which can be stored and utilized as a transportable fuel or converted into energy-rich organic molecules, to cope with the intermittent character of the solar radiation.The Oxygen Evolving Complex (OEC) is the native enzyme that catalyzes the oxidation of water in natural photosynthesis to release oxygen. This constitutes one of the half reactions of water splitting. The creation of biomimetic systems to reproduce the basic chemistry of this process gives us more insight into better understanding this crucial natural reaction which is responsible of the atmospheric oxygen that we breathe. In this communication we report the ability of a number of manganese complexes to split water, that has been studied by means of water photolysis experiments. The synthetic models to be presented show different structural features: monomers, m-aquo dimers, m-phenoxo dimers, dimer-of-dimers and tetrameric complexes. The discussion concerning the photolytic behaviour encompasses the advances made in the new insights on the structural features ascertained through the development of characterization techniques. Supramolecular interactions arise as a key factor to enhance the ability of these systems to split water. A dimer-of-dimers manganese complex, described in this work, appears as a precursor of an extremely active photolytic catalyst.
Time:	Title: Haloenol Phosphates: Their Preparation and Application in Organic Synthesis Tomas Tobrman UCT Prague, Czech Republic	Biography χ Biography Tomas Tobrman UCT Prague, Czech Republic Tomas Tobrman was born in 1977 in Plzeň, Czech Republic. He received his Ph.D. (2005) in organic chemistry from the University of Chemistry and Technology, Prague (UCT Prague). In 2004-2005 he was a visiting student in the group of Prof. Tobias Rein (KTH, Sweden). In 2008 he joined the group of Prof. Ei-ichiNegishi (Purdue University, USA) as postdoc. In 2009 he returned to the UCT Prague where he became an associate professor in 2015. His current research interest covers transition-metalcatalysed reactions, stereoselective synthesis of tetrasubstituted alkenes, synthesis of π-conjugated molecules as materials for organic electronics, and heterocyclic chemistry. Abstract χ Abstract Tomas Tobrman UCT Prague, Czech Republic The construction of C-C single bond still represents a desirable target of current organic synthesis. Traditionally, halogen atom containing substrates are used to achieve designed transformations. On the contrary to the halogen templates,molecules with activated C-O bond is attractive tool en route to functionalized molecules due to their low toxicity and good availability compared to halogens containing building blocks. In our research we are combining advantages of both building blocks emerging haloenol phosphates as powerful tool for the synthetic transformations. The presence of halide and phosphate moiety which significantly differin reactivity during cross-coupling reactions opens new possibilities for the synthesis of functionalized molecules. Thus, the topic of my talk will cover the most recent results devoted to applications of haloenol phosphate templates for the stereoselective synthesis of tetrasubstituted alkene and heterocycles.
Time:	Title: Bite-Angle-Regulated Coordination Geometries:Tetrahedral and Trigonal Bipyramidalin M(II) (M = Ni, Co, Cu)Complexes with Biphenyl Appended N,N-Bidentate Ligands Narasimha N. Murthy Indian Institute of Technology, India	Biography χ Biography Narasimha N. Murthy Indian Institute of Technology, India Prof. Murthy earned a Ph.D. degree in Inorganic Chemistry from Indian Institute of Science, Bangalore, India, in 1990. He was awarded J.C. Ghosh medal for best Ph.D. thesis work on multinuclear copper complexes with heteroallenes. He pursued postdoctoral researchwith Prof. Kenneth D. Karlin at the Johns Hopkins University, Baltimore, U.S.A. from 1990-92 and worked on in bioinorganic chemistry of copper.He continued there as a staff Research Scientist from 1992-96. In 1997, he joined Indian Institute of Technology, Madras, India, as Assistant Professor of Chemistry. He has been Professor since 2010. He was a visiting faculty at Johns Hopkins from 2003-04. He has taught and guided several Ph.D., Master's and undergraduate Engineering students. Abstract χ Abstract Narasimha N. Murthy Indian Institute of Technology, India Control of low coordinate and low-valentmononuclear transition metal-ion (Fe, Mn, Ni and Cu) complexes with modified classical bidentateand tridentate nitrogen ligandshas attracted tremendous recent attention. Theymodelthe active-sites of metalloproteins involved in activation and catalysis ofsmall molecules, O2, H2and NO and aid in design ofmoleculeswith large magnetic anisotropy, assingle molecule magnets (SMM).Previously, we reported that copper complexes with simple biphenyl-appended (2-pyridylmethyl)amine N,N-bidentate ligand, activate O2, facilitate P-O bond cleavage of phosphodiester andassemblepyrophosphate-bridged Cu(II)-hexamer, Cu6.2 In arecent report,3 we demonstrated thatanalogous bidentate ligandshavingethyl (Le) and methyl (Lm) alkyl spacers between the two donor atoms, control coordination geometries of MII-halide (M = Ni, Co) complexes. Le, withwidebite-angle (100o) stabilized four-coordinate, [LeMX2] complexes with tetrahedral geometry; while,Lm with narrow bite-angle (80o) providedfive-coordinate complexes, [(Lm)2MX](ClO4-) with trigonal bipyramidal geometry. Results of these investigations,including X-ray crystal structure, spectroscopy (Uv-Vis-NIR, paramagnetic 1H NMR)and magnetismof high-spin Ni(II) and Co(II) are described.

Sessions: Pharmaceutical Chemistry & Surface Chemistry & Medicinal and Clinical Chemistry
Time:	Title: Development of Potent Inhibitors of the DNA-Dependent Protein Kinase Celine Cano Newcastle University, United Kingdom	Biography χ Biography Celine Cano Newcastle University, United Kingdom Celine Cano is Assistant Professor (Reader) in Medicinal Chemistry at Newcastle University. She graduated from the University of Poitiers, receiving her Ph.D. in 2004 for her work on the synthesis of biomolecules by 1,3-dipolar cycloadditions with carbohydrates. In 2004, she carried out post-doctoral work in the group of Professor John A. Joule at the University of Manchester working on the synthesis of analogues of cofactors of oxomolybdoenzymes. In 2005 she joined the Northern Institute for Cancer Research at Newcastle University as a research fellow, working on the synthesis of inhibitors of the DNA-dependent protein kinase (DNA-PK). She was appointed to a lectureship in Medicinal Chemistry at Newcastle University in 2008 and has since played a key role in helping to establish Newcastle as an internationally recognisedcentre for anti-cancer drug discovery. Celine was awarded the Elsevier Reaxys 2016 Prize for Medicinal Chemistry in recognition of her research into anticancer drug discovery. She is the academic lead for the Medicinal Chemistry and Chemical Biology Group within the School of Natural and Environmental Sciences. Abstract χ Abstract Celine Cano Newcastle University, United Kingdom The cellular response to DNA double-strand break (DSB) formation is an essential component of normal cell survival, following exposure to DNA-damaging chemicals and ionising radiation.The serine/threonine kinase DNA-dependent protein kinase (DNA-PK) plays an important role in DNA DSB repair via the non-homologous end-joining (NHEJ) pathway. DNA-PK inhibitors may, therefore, be useful as agents to improve the activity of radio- and chemo-therapy in the treatment of cancer. Identification of the lead benzo[h]chromen-4-one DNA-PK inhibitor NU7026 (IC50 = 0.23 uM), guided the subsequent development of the potent and selective ATP-competitive chromenone NU7441 (DNA-PK IC50 = 30 nM). Although proof-of-principle studies with NU7441 confirmed promising activity in vitro as a chemo- and radio-potentiator in a range of human tumour cell lines, further biological studies with NU7441 were hampered by sub-optimal pharmaceutical properties. In collaboration with AstraZeneca, structure-activity relationship studies were conducted in conjunction with homology modelling. This approach predicted several positions on the pendant dibenzothiophen-4-yl substituent of NU7441 as tolerant to substitution, without detriment to DNA-PK inhibitory activity. We will describe the rational design and syntheses of analogues that optimised the physicochemical and pharmacokinetic properties of NU7441. We identified compounds that combined potent DNA-PK inhibition with good solubility (20-40 mg/mL as acid salts), without compromising cellular activity. Prominent amongst these derivatives is KU-0060648 (DNA-PK IC50 = 8.6 nM), which exhibits 20-1000 fold selectivity for DNA-PK over related PIKK enzymes and PI3K family members. The discovery and further development of KU-0060648 will be described, including in vivo efficacy and combination studies.
Time:	Title: Antiprotozoal Activity against Trypanosoma Cruzi (Chagas Disease) of Constituents of Lippia Graveolens Kunth (Mexican Oregano) Ramiro Quintanilla Licea Autonomous University of Nuevo Leon, Mexico	Biography χ Biography Ramiro Quintanilla Licea Autonomous University of Nuevo Leon, Mexico Dr. Ramiro Quintanilla-Licea wasborn in Cerralvo, Nuevo León, Mexico. He has got a degree in Industrial Chemistry (1977) and a master's degree in organic chemistry (1979), both degrees from the Universidad Autónoma de Nuevo León (Mexico). He made his Ph.D. in organic chemistry at the University of Frankfurt am Main, in the German Federal Republic (1988). He is currently involved in research projects regarding Mexican plants with anticancer, antiprotozoal and antidiabetic activity. Abstract χ Abstract Ramiro Quintanilla Licea Autonomous University of Nuevo Leon, Mexico Chagas disease is caused by the protozoan parasite Trypanosoma cruzi. This disease is also known as American trypanosomiasis, and approximately 6-7 million people are currently infected(WHO, http://www.who.int/mediacentre/factsheets/fs340/en/). Due to the side-effects and the resistance that pathogenic protozoa show against common antiparasitic drugs (e.g., Nifurtimox), growing attention has been paid to plants used in traditional medicine around the world to find new antiprotozoal agents. We reported shortly about the antiprotozoal activity in vitro against T. cruzi of the methanolic extract of Lippia graveolens Kunth(Molina-Garza et al., 2014, Acta Tropica, 136, 14-18).In this study, we are reporting the structure elucidation of three compounds isolated from this plant with significant antiprotozoal activity in vitro against T. cruzi. The following work-up of the methanol extract of L. graveolens afforded carvacrol (1),sakuranetin (2)and naringenin (3)using several chromatographic techniques. Structural elucidation of the isolated compounds was based on spectroscopic/spectrometric analyses (IR; 1H- and 13C-NMR; MS) and comparison with literature data.Cultured T. cruzi epimastigotes were incubated for 96 h with different concentrations of the compounds. The inhibitory concentration (IC50) was determined for each compound via a colorimetric method. The compounds showed significant antiprotozoal activity against T cruzi epimastigotes: carvacrol (100 % inhibition, IC50 24.91 µg/mL), sakuranetin (96 % inhibition, IC50 39.56 µg/mL) and naringenin (98 % inhibition, IC50 50.34 µg/mL). The IC50 values of the compounds are less effective than Nifurtimox (IC50 10 µg/mL), but they may represent new bioactive compounds for the treatment of trypanosomiasis.
Time:	Title: The Role of Chiral of Essential Oils in Medicinal Chemistry Khaled Sekkoum University of Bechar, Algeria	Biography χ Biography Khaled Sekkoum University of Bechar, Algeria Associate Professor Khaled Sekkoum is a Team Supervisor in Bioactive Molecules and Chiral Separation Laboratory University UTM Bechar, Algeria. He is member of many academic and scientific societies and founder of Algerian young chemist’s biochemists society. Currently, he is active as Supervisor of many PhD Thesis in chemistry of natural products and Author of three books and chapters and about of forty scientific papers with impact factor. His interested skills are natural products and nutrition (isolation, characterization and bioactivity). Abstract χ Abstract Khaled Sekkoum University of Bechar, Algeria The vast majority of essential oils are produced from plant material in which they occur by different kinds of distillation or by cold pressing in the case of the peel oils from citrus fruits. Most of the methods applied in the analysis of essential oils rely on chromatographicprocedures, which enable component separation and identification. However, additional confirmatory evidence is required for reliable identification, avoiding equivocated characterizations.In the early stages of research in the essential oil field, attention was devoted to the development of methods in order to acquire deeper knowledge on the profiles of volatiles; however, this analyticaltask was made troublesome due to the complexity of these real-world samples. Over the last decades, the aforementioned research area has benefited from the improvements in instrumental analyticalchemistry, especially in the chromatographic area, and, nowadays, the number of known constituents has drastically increased. A good knowledge of chromatographictheory is, indeed, of great support for the method optimization process, as well as for the development of innovative techniques.
Time:	Title: Investigation of the Host-Guest Complexation between 4-Sulfocalix[4]Arene and Nedaplatin for Potential Use in Drug Delivery Tamer Shoeib American University in Cairo, Egypt	Biography χ Biography Tamer Shoeib American University in Cairo, Egypt Dr. Tamer Shoeib is a professor of chemistry at the American University in Cairo. He obtained his chemistry BSc with honors and PhD both from York University (Toronto, Canada). In 2004 he was awarded a prestigious Natural Sciences and Engineering Research Council of Canada post-doctoral fellowship to join the National Research Council of Canada at the Institute for National Measurement Standards. His research interest lie in the areas of analytical chemistry, biophysical chemistry and molecular structure with a keen interest in examining the structure, reactivity, and function of metal-containing bio-molecules, the complexes formed by these interactions and their uses in medicinal and pharmaceutical chemistry. Abstract χ Abstract Tamer Shoeib American University in Cairo, Egypt Macromolecules including macrocyclic species have been reported to have the potential to encapsulate biologically active compounds such as drugs through host-guest complexation to increase their solubility, stability and bioavailability. In this paper an experimental and theoretical investigation of the complexation between nedaplatin, a second generation antineoplastic drug, and p-4-sulfocalix[4]arene, a macromolecule possessing a bipolar amphiphilic structure with good biocompatibility and relatively low haemolytic toxicity is examined. Data from 1H NMR, UV, Job’s plot analysis, HPLC and DFT calculations are presented and suggest the formation of a 1:1 complex. The stability constant of the complex was estimated to be 3.6 x 104 M-1 and 2.1 x 104 M-1 which correspond to values of -6.2and -5.9 kcal mol-1, respectively for the free energy of complexation while the interaction free energy is calculated to be-4.9 kcal mol-1. The formed species is shown to be mainly stabilised due hydrogen bonding between the host and the guest not involving endo complexation where nadaplatin penetrates the cavity of the p-4-sulfocalix[4]arene. The low binding constant of the complex will most likely lead to its dissociation in biological media.
Time:	Title: Bulk, Surface and Catalytic Properties of Metal Carbides: A Systematic DFT Study Matthew George Quesne Cardiff University, United Kingdom	Biography χ Biography Matthew George Quesne Cardiff University, United Kingdom Matthew George Quesne completed his undergraduate at the University of Lancaster (United Kingdom) with specialization in Biochemistry. He then moved to the University of Manchester to pursue his PhD studies under the supervision of Dr Samuel de Visser in the field of enzyme catalysis. He was awarded his PhD in 2014 and joined the research group headed by Dr Tomasz Borowski at the Institute of Catalysis and Surface Chemistry, Polish Academy of Science Krakow (Poland). In April 2016, he moved to Cardiff University to work in the group of Prof. Richard Catlow, where he is investigating CO2 activation on transition metal carbides. Abstract χ Abstract Matthew George Quesne Cardiff University, United Kingdom For this presentation, I will discuss the results of a comprehensive study into the bulk and surface properties of all available transition metal carbides, with rock-salt structures. I will explain how the bonding character of the materials is dependent on the periodic position of the transition metal and the direction of the surface termination, which in turn tunes the density of states and surface properties. Special consideration will be given to the possible catalytic implications of these surface properties on CO2 hydrogenation. The development of chemical processes that utilize CO2 as a cheap feedstock, in the production of valuable chemical, is considered by many as a very importance precursor to the future development of a low-carbon economy. Therefore, a primer focus of this current study is to compare those aspects of transition metal carbides that impact on their future usefulness as catalysts in the conversion of CO2. To this end, the work that I will present in this conference severs as a comprehensive screening of the electronic and catalytic properties of many different carbides. The knowledge gained from this study is forming the basis for our current work into the conversion of CO2 using photo-generated hydrogen.
Time:	Title: Solar-Driven Wastewater Treatment Using Silver-Titanium Dioxide Ghorab Mohammed Fouzi University Badji Mokhtar of Annaba, Algeria	Biography χ Biography Ghorab Mohammed Fouzi University Badji Mokhtar of Annaba, Algeria Ghorab Mohammed Fouzi was PhD holder from Glasgow University (1988) in the field of Inorganic and surface chemistry. He was Professor of Chemistry at the University of Annaba since 2002. He was Author of several papers dealing with the preparation characterization and use of TiO2 in the environmental chemistry. He Hold several scientific and academic positions at Annaba University and Qatar University where he held the position of Associate Professor in Chemistry. Abstract χ Abstract Ghorab Mohammed Fouzi University Badji Mokhtar of Annaba, Algeria Solar-driven photocatalysis using doped semiconductors and particularly TiO2 has been the subject of increasing works over the past decades. This is mainly due to economical reason using free solar energy. Several researches have recently been made to prepare solar –driven photocatalyts by doping TiO2, either with metal or nonmetal with the aim of lowering the excitation energy.A great deal of effort has shown that doping with noble metals improves the capability of TiO2 for visible-light absorption.Many researchers have studied the photocatalytic degradation of various organic contaminants using silver doped TiO2 becauseits high stability, excellent electrical and thermal conductivity, and lower cost. It has been shown that the particles of silver deposited on the surface of the titanium dioxide constituted of sites where the electrons accumulate.The modification with silver can be done by methods Doping has been done by, photodeposition or microwave and laser-assisted methods, liquid impregnation.Anatase has higher photocatalytic activity and has been studied more thanthe other two forms of TiO2. Some studies reported that decorating TiO2 with silver nanoparticles (Ag) can enhance the photocatalytic activity of TiO2 significantly due to increasing the lifetime of e-/h+ pairs and reducing energy band gap from UV to visible-light region. To the best of our knowledge, among the various types of commercial TiO2used for doping studies the Millenium TiO2-PC500 has attracted little attention despite its high surface area (›250 m2/g) and 100% anatasestructure.In this study, the photocatalytic degradation and adsorption of two dyes namely Red Congo and Cristal Violet was studiedin the aqueous suspensions of TiO2 PC500 and Ag-deposited TiO2 PC500 nanoparticles under visible and UV light irradiations. The as prepared photocatalyst (Ag-TiO2 PC500)was characterized by DRX, SEM and EDXRF. Prior to the study of the degradation of these two model molecules their adsorption onto Ag-TiO2-PC500. The results show that their adsorption is consistent with L-H mechanism. The photocatalytic degradation of these two dyes using TiO2-PC500 and Ag-TiO2-PC500 was studied under UV and solar light by varying several experimental parameters such as pH, concentrations of substrate and photocatalyst. The results obtained show a significant increase in the Ag-TiO2-PC500.
Sessions: Poster Presentations
Time:	Title: Exploration of Polyfunctional Flavonoids Based Compounds in Alzheimer’s disease: Design, Synthesis and Biological Evaluations Manjinder Singh Chitkara University, India	Biography χ Biography Manjinder Singh Chitkara University, India Abstract χ Abstract Manjinder Singh Chitkara University, India Polyfunctional compounds comprise a novel class of therapeutic agents for the treatment of multi-factorial diseases like Alzheimer’s disease (AD). Following this approach, a new series of flavonoids were designed, synthesized and biologically evaluated against acetylcholinesterase (AChE), advanced glycation end products formation (AGEs) with additional free radical scavenging activity. The in vitro studies showed that the majority of synthesized derivatives inhibited acetylcholinesterase (AChE) with IC50 values in the nanomolar range. Among them, inhibitors FLV-16 and FLV-32, strongly inhibited AChE, and were more potent than the reference compound donepezil. Moreover, the molecular docking study displayed that most potent compounds simultaneously bind to catalytic active site (CAS) and peripheral anionic site (PAS) of AChE. Besides, these compounds also exhibited greater ability to inhibit advanced glycation end products formation with additional radical scavenging property. Thus, flavonoids might be the promising lead compound as potential poly-functional anti-Alzheimer’s agents.
Time:	Title: Small CaF2 Nanocrystals as Nano-Sized Tracers for in vivo 19F-MRI Idan Ashur Bar Ilan University, Israel	Biography χ Biography Idan Ashur Bar Ilan University, Israel Dr. Idan Ashur has completed his PhD at 2006 from The Weizmann Institute of Scienceand postdoctoral studies from Arizona State University. He served as researcher the Technion, Israel Institute of Technology, and as a senior intern with the Weizmann Institute of Science. During that period, he was engaged in the development of new tools for in-vivo MRI under the supervision of Dr. Amnon Bar-Shir. He is now working as a senior researcher in the Department of Physics at the Bar-Ilan University at Ramat-Gan, Israel. His research involves the study and development nanosensors in brain research under the supervision of prof. Shimon Weiss. Abstract χ Abstract Idan Ashur Bar Ilan University, Israel In this study we present a novel class of 19F-nanoformulations based on small (<10 nm) fluoride-nanocrystals (specifically CaF2nanofluorides) for MRI applications. We show that homonuclear dipolar interactions can be averaged out by the fast tumbling of the PEG-coated nanocrystals thus enabling the acquisition of high-resolution 19F-NMR. Using this feature, we demonstrate that our newly developed nanofluorides could be used as 19FMRI tracers and present a “hot-spot” mapping in an animal model inflammation. The proposed nanofluorides combine the advantages of using nanocrystals (small, high 19F-equivalency, maximal 19F-density, and surface modifiability) with the merits of 19F-MRI tracers.
Time:	Title: Mixed Inorganic Hydrate Salts as Sustainable Thermal Energy Storage Technology: Synthesis and Thermal Behavior Investigation. HananeAit Ousaleh University Hassan II of Casablanca, Morocco	Biography χ Biography HananeAit Ousaleh University Hassan II of Casablanca, Morocco Abstract χ Abstract HananeAit Ousaleh University Hassan II of Casablanca, Morocco Thermochemical energy storage is a qualified indirect storage. In contrast to sensible or latent heat storage, energy is stored through a physico-chemical process that consumes energy during the charging (dehydration) phase and releases it during the discharging (hydration) phase. It is not directly accessible, which has the advantage of not causing significant losses. Hydrate salts used for thermal energy storage have been always attracting topic within the research community thanks to their good performance on energy conservation applied for energy efficiency in buildings, such applications as solar domestic hot water systems. Thermochemical storage materials (TCMs) should have a high-energy storage density, multiple sources, rational price and relatively good thermal conductivity. This characteristics make of hydrate salts a worthy candidate used for heat storage. This study is focused on development of new mixed hydrated salts in order to explore new temperature range by means of salts incorporated. For the present work, structural and thermal investigations of blödite-type structure Na2M (SO4)2.4H2O (M=Zn, Mg) and Kröhnkite compounds Na2Cu (SO4)2.2H2O are reported. The preliminary results show a complete reversibility of mixed salts confirmed by XRD, FTIR and RAMAN spectroscopy. On other hand, the thermal analyses show different dehydration temperatures for each material. The mechanism and kinetics of dehydration/hydration reactions under water vapor sorption measurements were studied as well as the thermal efficiency to evaluate the promising salt for solar domestic hot water systems application.
Time:	Title: Modeling of the Effective Thermal Conductivity of Natural Composite Materials Said Sair University Hassan II of Casablanca, Morocco	Biography χ Biography Said Sair University Hassan II of Casablanca, Morocco Said Sair is a PhD candidate in Chemistry research and development at HASSAN II university of Casablanca Morocco. His research interest is in the field of the use of natural resources in the reinforcement of composite materials for different applications including thermal insulation, the modelling of physical behavior of composite materials is one of those interests. His other projects include the uses of fibers treatments rejects in inhibiting the corrosion of metals and alloys. Abstract χ Abstract Said Sair University Hassan II of Casablanca, Morocco Insulation is considered one of the effective solutions to achieve energy savings in building and thermal energy storage systems. Better insulation having low thermal conductivity contributes significantly to new construction and retrofitting existing buildings. Numerous analytical expressions for estimation of effective thermal conductivity of composite materials have been proposed by several authors. Basic expressions apply to spherical filler particles but later models were developed to allow the inclusion of other particle shapes, the presence of particle coating and the interfacial thermal resistance. Models belonging to the class of effective medium approximations usually fail to predict the properties of a multiphase material close to and above the percolation threshold. In the present paper, a novel and efficient model was developed for predicting the effective thermal conductivity of the composite materials based of polymers matrix and natural fibers at different filler percentages. By introducing the relative radius as a parameter, the effective thermal conductivity can be predicted precisely when the thermal properties of filler and matrix are prescribed. The model employed the resistor network strategy to achieve a highly efficient prediction during the overall conductivity calculation. To verify this model, a wide range of composites were analyzed using lambda meter apparatus. The model-based simulation values showed good agreement with the experimental results. Moreover, a discussion on the effects of the newly-introduced parameter was given. Finally, the relationship between the fibers content percentage and the thermal conductivity of the composite was studied.
Time:	Title: N,N'-Bis(9-Phenyl-9-Thioxanthenyl)Ethylenediamine: Highly Selective Host Behaviour in the Presence of Xylene and Ethylbenzene Guest Mixtures Lize De Jager Nelson Mandela Metropolitan University, South Africa	Biography χ Biography Lize De Jager Nelson Mandela Metropolitan University, South Africa Lize De Jager was born on 12 November 1994 in Port Elizabeth, South Africa. She completed her three-yearBSc(Biochemistry, Chemistry and Microbiology) degree in 2015 at Nelson Mandela Metropolitan University (NMMU) in Port Elizabeth. In 2016, she graduated for her Chemistry Honours degree at NMMU. She is currently in her second year of studying towards her MSc degree in Organic Chemistry at Nelson Mandela University, South Africa. She is specializing in the field known as host-guest chemistry that is a branch of supramolecular chemistry. Abstract χ Abstract Lize De Jager Nelson Mandela Metropolitan University, South Africa Host compound N,N'-bis(9-phenyl-9-thioxanthenyl)ethylenediamine formed 1:1 host:guest complexes with o- and p- xylene,and ethylbenzene, when recrystallized from them. The meta-isomer was not included. Competition experiments using equimolar binary and ternary mixtures of the three xylenes demonstrated that this host is markedly selective for p-xylene (≥94% on both a milligram and gram scale), while 68% of this guest was extracted from an equimolar quaternary mixture of the three xylenes and ethylbenzene. This selectivity was also evident when guest ratios in binary mixtures containing p-xylene were varied. The observed high affinity for the para-isomer was explained using SCXRD, Hirshfeld surfaces and thermal experiments. Furthermore, the host was subjected to gas phase guests to establish whether the ability existed for complexation of these guests from the solid state.
Time:	Title: The Ligand Binding to the Gamma-Secretase Complex Jakub Jakowiecki University of Warsaw, Poland	Biography χ Biography Jakub Jakowiecki University of Warsaw, Poland In 2002 Jakub Jakowiecki graduated from a high school with natural profile. Afterwards he studied at the Interfaculty Individual Studies in Mathematics and Natural Sciences (MISMaP) at University of Warsaw. In 2008 he received his Masters degree in Chemistry (specialization: organic chemistry) and started his PhD studies in organic chemistry at University of Missouri (Columbia, Missouri in United States) which he has not finished because of health problems. In 2013 Jakub changed his specialization to theoretical chemistry and started a PhD research in BIOmodeling group directed by prof. Sławomir Filipek at the University of Warsaw. He has been studying G protein coupled receptors (GPCRs) and other membrane proteins ever since. His scientific interests focus on GPCRs binding hydrophobic ligands, especially cannabinoid and sphingosine 1 phopshate receptors, which are the topic of his PhD thesis. He also works in the project which aims to find a cure for Alzheimers disease and participates in a development of GPCRM modeling service (a non-profit web service for GPCRs modeling). In his research Jakub uses techniques such as: Homology modeling, ab initio modeling, docking, interaction fingerprints (IFPs) and molecular dynamics simulations (MD) plus various modifications of this method, such as steered molecular dynamics (SMD), supervised molecular dynamics (SuMD) and replica exchange molecular dynamics (REMD). Abstract χ Abstract Jakub Jakowiecki University of Warsaw, Poland Alzheimer's disease is the most common progressive neurodegenerative disorder and is characterized by the presence of amyloid β (Aβ) plaques and neurofibrillary tangles in the brain. No treatments are yet available to cure Alzheimer's disease, however, soluble Aβ oligomers are believed to play a crucial role in the neuroinflammation that is observed in this disease.The γ-secretase complex, which produces Aβ, consists of the catalytic subunit presenilin which is associated in a 1:1:1:1 stoichiometry with three subunits: PEN-2, APH-1, and nicastrin (NCT). Recently, the cryo-electron microscopy (cryo-EM) structures of the apo form of this complex [1], as well as with an inhibitor [2], were obtained. The γ secretase is an intramembrane-cleaving protease involved in Alzheimer's disease, cancer, and other disorders. The clinical trials with the γ-secretase inhibitors have, however, demonstrated that unselective inhibition of γ-secretase causes serious toxicity. Evolving insights suggest that more subtle modulations of γ-secretase proteolysis are potentially valuable approaches. Usingthe refined 3.4 Å cryo-EMstructure of γ-secretase we investigated unfolding and binding of substrate C99 (C-terminal fragment of amyloid precursor protein) as well as inhibitors to the membranous part of γ-secretaseexploring primary and secondary binding sites. We also uncovered conformational dynamics of C99 and inhibitors which can have a great influence on mechanism of substrate cleavage by this enzymatic complex.
Time:	Title: The Homology Modeling Service GPCRM for Construction of GPCR Models Przemyslaw Miszta University of Warsaw, Poland	Biography χ Biography Przemyslaw Miszta University of Warsaw, Poland Abstract χ Abstract Przemyslaw Miszta University of Warsaw, Poland G protein-coupled receptors (GPCRs) belong to a superfamily of cell surface signaling proteins, which are embedded in the membrane. About 800 of them is present in the human genome comprising of about 4% of the human genes. Currently, there are over 200 structures of GPCRs in Protein Data Bank (PDB). GPCRs are sensitive to variety of signals: photons, odorants, nucleotides, lipids, peptides and even small proteins. It is estimated that 30%-50% of modern drugs act by binding to GPCRs. GPCRs play a pivotal role in many physiological processes and in multiple diseases including cardiovascular and mental disorders, cancer, and viral infections.Therefore, there is a need for new, high quality models of GPCRs. The updated homology modeling service GPCRM (http://gpcrm.biomodellab.eu/) meets those expectations by greatly reduced time of execution of submissions (from days to hours/minutes) with nearly the same average quality of obtained models. GPCRM is continually upgraded in semi-automatic way and the number of template structures increased from 20 in 2013 to over 90. Additionally, due to three different scoring functions (Rosetta, Rosetta-MP, BCL::Score) it is possible to select accurate models for the required purposes: the structure of the binding site, the transmembrane domain, or the overall shape of the receptor.
Time:	Title: One-Pot Synthesis Of Secondary Aromatic Amines Over Supported Copper Catalysts In A Flow Reactor Ekaterina A. Artiukha Boreskov Institute of Catalysis, Russia	Biography χ Biography Ekaterina A. Artiukha Boreskov Institute of Catalysis, Russia E. A. Artiukha is graduate student at Boreskov Institute of Catalysis, Novosibirsk, Russia. Her research focuses on the design of supported Au, Ag and Cu metal catalysts for one-pot synthesis of secondary amines by reductive amination of aldehydes with nitroarenes in a continuous flow reactor. Abstract χ Abstract Ekaterina A. Artiukha Boreskov Institute of Catalysis, Russia One-pot reductive amination of aldehydes with nitroarenes over heterogeneous catalysts using “green” reducing agents is an atom-economical and environmentally attractive method for the synthesis of secondary aromatic amines. Generally, the reaction is realized in the presence of noble metal-based catalysts. However, the high price and limited availability of these precious metals have spurred interest in heterogeneous catalysis utilizing more earth-abundant metal alternatives. Herein, we report the synthesis of functionalized secondary aromatic amines by one-pot reductive amination of aldehydes with nitroarenes over supported copper catalysts using molecular hydrogen as a reducing agent in a continuous flow reactor. Supported copper catalysts were prepared by impregnatonthe support (γ-Al2O3, SiO2, SiO2 modified by TiO2) with an aqueous solution of copper(II) nitrate. The investigation of the catalytic properties was performed in an H-Cube Pro™ setup. Before each catalytic run, the catalyst was reduced in a mixture of hydrogen with toluene at T = 120 °C and P =50 bar [1]. Cu/γ-Al2O3 catalyst is effective for one-pot reductive aminationof aliphatic aldehydes with nitroarenes under continuous-flow conditions. Various secondary amines were synthesized with a yield up to 91%. At the same time, copper catalysts supported on SiO2 and SiO2-TiO2 are not capable of securing a high yield of secondary amines. We found that selective adsorption of nitroarene takes place at the catalysts active sites and the hydrogenation of the aldehyde to corresponding alcohol in the presence of nitroarene occurs only after the conversion of the greater part (more than 80%) of nitroarene.
Time:	Title: Practical Aerobic Oxidation of Alcohols: Ligand Enhanced TEMPO/Mn(NO3)2 Catalyst System Kalle Lagerblom University of Helsinki, Finland	Biography χ Biography Kalle Lagerblom University of Helsinki, Finland Abstract χ Abstract Kalle Lagerblom University of Helsinki, Finland A highly efficient, ligand enhanced TEMPO/Mn(NO3)2 catalyst system for the aerobic oxidation of alcohols is described. From the series of coordinating ligands studied, 2-picolinic acid (PyCOOH) remarkably improves the catalytic activity of TEMPO/Mn(NO3)2. Under ambient air, at room temperature and in acetic acid, the ligand-enhanced catalyst converts various functional group-bearing aliphatic and benzylic primary alcohols to their respective aldehydes with near quantitative conversions (Scheme 1). A change of TEMPO to sterically less demanding 9-azabicyclo[3.3.1]nonane N-oxyl (ABNO) turns the Mn-catalyst also capable for oxidation of secondary alcohols to ketones. Mechanistic studies show that alcohols are oxidized by the oxoammonium cation derived from the nitroxyl radical. The active oxidant is re-generated by Mn(NO3)2 and this process is greatly promoted by the coordination of PyCOOH to Mn.
Time:	Title: Studies on Thorium Ions Adsorption Characteristics upon Activated Titanium Hydroxide Prepared from Rosetta Ilmenite Concentrate Salah Afifi	Biography χ Biography Salah Afifi Abstract χ Abstract Salah Afifi The titanium hydroxide prepared from Rosetta ilmenite concentrate was first characterized by both Fourier transform infrared (FT-IR) spectrum and thermogravimetric analysis. The activated hydroxide was then applied for Th(IV) adsorption from its acid aqueous solutions and the relevant factors thereupon have been studied; namely the pH, the adsorbent dose, the Th(IV) concentration as well as the contact time. The obtained equilibrium data were found to better fitting with the Langmuir isotherm than with that of Freundlich. While the adsorption kinetic data were found to follow the pseudo-second order model. The different thermodynamic parameters have also been calculated and it was indicated that the adsorption process is spontaneous.
Time:	Title: Analysis of Mineral Oil in Food: An Analytical Challenge Annelies Van Heyst Scientific Institute of Public Health, Belgium	Biography χ Biography Annelies Van Heyst Scientific Institute of Public Health, Belgium Annelies Van Heyst obtained her master degree in biomedical sciences in 2015 at the University of Antwerp. After her studies, she started a PhD at the Scientific Institute of Public Health (WIV-ISP) in collaboration with the Vrije Universitiet Brussel (VUB). As PhD student, she specializes in the complex matter of mineral oils and associated analytical methods and regulation. Abstract χ Abstract Annelies Van Heyst Scientific Institute of Public Health, Belgium Mineral oil can enter the food chain in many different ways. The analysis of mineral oil in food is further complicated since it consists of MOSH (saturated hydrocarbons) comprising a complex mixture of linear, branched and cyclic compounds and variable amounts of MOAH (aromatic hydrocarbons), mainly alkylated. Both MOSH and MOAH form “humps” of unresolved peaks in the chromatograms with the same range of volatility. Since these two fractions have a different toxicological relevance, it is important to quantify them separately. Commonly, an on-line technique existing of a combination of Liquid Chromatography with Gas Ghromatography (LC-GC) with Flame Ionization Detection (FID) is used for quantification of MOSH and MOAH [1]. However, due to the limited availability and applications of this instrumentation, another technique (off-line) can be implemented. The off-line technique exists of separation of both fractions by Solid Phase Extraction (SPE) using silver nitrate/silica followed by evaporation and quantitative determination of both fractions by GC-FID with large-volume injection [2]. An overview of both techniques with their advantages and disadvantages will be presented. Besides the different techniques, the tested matrix has also an important impact, not only on data integration and interpretation but also on the sample preparation. Due to the presence of olefins and natural alkanes, some matrices require auxiliary methods such as epoxidation and aluminum oxide. The on-line technique was used to perform analyses of a wide variety of different food samples such as dry food, vegetables, fish and meat products,…. An overview of the results will be presented.
Time:	Title: Synthesis and Characterization of Chitosan Nanoparticles in the Pharmaceutical Application Fouad Damiri University of Hassan II-Casablanca, Morroco	Biography χ Biography Fouad Damiri University of Hassan II-Casablanca, Morroco Fouad Damiri is currently a two year PhD student in polymers and science pharmaceutical at the University of Hassan II-Casablanca; Morroco, studying under Dr. Mohammed Berrada. The working title of his thesis is “synthesis and characterization of nanoparticles based on polysaccharides for medical applications.” Abstract χ Abstract Fouad Damiri University of Hassan II-Casablanca, Morroco Nanoparticles have been widely studied for applications in drug release systems. To prevent a drug from rapid release, the use of biodegradable polymers, which serve as protective drug coatings, has been developed. Chitosan, as a biodegradable and biocompatible polymer, is extensively used as a carrier for encapsulation of drugs and biological substances in the pharmaceutical industry due to: its ability in a drug controlled-release system, its solubility in aqueous acidic solution which avoids the use of hazardous organic solvents while fabricating particles, its cationic nature that allows ionic to crosslink with multivalent anions, the capacity of chemical crosslink applied by its amino groups and its mucoadhesive character of increasing residual time at the site of absorption. Emulsion crosslinking, coacervation/precipitation, ionic gelation methods are usually used in preparing chitosan nanoparticles. Water-soluble drugs can be loaded by using the emulsion crosslinking technique with high encapsulation efficiency. In this method, a water/oil (W/O) emulsion was prepared by emulsifying the chitosan aqueous solution in the oil phase and aqueous droplets are stabilized by using a suitable surfactant. Then the stable emulsion is solidified by an appropriate crosslinking agent.
Time:	Title: Metal-Organic Frameworks for Luminescent Sensing and White LED Yuanjing Cui Zhejiang University, China	Biography χ Biography Yuanjing Cui Zhejiang University, China Abstract χ Abstract Yuanjing Cui Zhejiang University, China Metal-organic frameworks (MOFs) are a new family of organic-inorganic hybrid materials and have received tremendous attention in the past decades due to their exceptional tunability and structural diversity. The luminescent properties of MOF materials can not only be generated from the metal ions/clusters and organic linkers (two basic components for MOFs) but can also be tuned by guest molecules/ions and the interplay/interactions among these different components. Such unique characteristics enable the luminescent MOFs to be very promising multifunctional materials for light-emitting devices. By encapsulating the organic dyes with different emitting color into pore spaces of luminescent MOFs to form MOFdye composites, the combination of the emissions from MOFs and the dyes can be elaborately tuned and thus realize the efficient white emission with high color quality. Furthermore, the resultant MOFdye composite exhibits a high quantum yield because that the confinement and isolation of the MOFs efficiently restrict the aggregation-caused quenching of the dyes. Such a strategy can be easily expanded to other luminescent MOFs and dyes, thus opening a new perspective for the development of white light emitting materials.
Time:	Title: Synthesis and Characterization of Polymeric Membrane for the Removal of Selected Heavy Metal ions from Aqueous Media Mohammad Abu Jafar Mazumder King Fahd University, Saudi Arabia	Biography χ Biography Mohammad Abu Jafar Mazumder King Fahd University, Saudi Arabia Abstract χ Abstract Mohammad Abu Jafar Mazumder King Fahd University, Saudi Arabia A series of new specialty sulfonated diamine monomers containing oxygen, amine and sulfonate (having chelating properties) were synthesized from inexpensive and commercially available diamine. Sulfonated polyimides containing sulfonated diamine monomers, 1,4,5,8-naphthalenetetracarboxylic dianhydride and readily available nonsulfonated diamines were synthesized and characterized with tremendous scientific and technological interest. Sulfonated polyimides were characterized by various spectroscopic techniques such as Fourier transform infrared spectroscopy (FTIR), Nuclear magnetic resonance spectroscopy (NMR) and thermal gravimetric analysis (TGA). The physicochemical and mechanical properties of the sulfonated polyimides based composite membranes were studied in great details. Pore generating agent, polyvinylpyrrolidone of different molecular weights were added during composite membrane preparation to control the pore size. The selected composite membrane was explored to study their efficiencies for the removal of metal ions from the aqueous solutions. Effect of commercially available complexing agent, like, functionalized chitosan on the membrane performance will also be discussed.
Time:	Title: NMR and Electron Microscopy Structural Studies of the E. coli Class Ia Ribonucleotide Reductase Alexander Tomoaki Taguchi MIT School of Science, USA	Biography χ Biography Alexander Tomoaki Taguchi MIT School of Science, USA Abstract χ Abstract Alexander Tomoaki Taguchi MIT School of Science, USA Ribonucleotide reductase (RNR) catalyzes the conversion of ribonucleotides into deoxyribonucleotides. RNR is thus an essential component of life in all organisms, and serves asa drug target for a wide range of diseases including cancer. Despite its medical relevance, an atomic resolution structure of the active complex has yet to be achieved. Here a dual NMR (Nuclear Magnetic Resonance) and electron microscopy approach is undertaken to investigate the molecular structures of the active (α2β2) and inactive (α4β4) forms of the E. coli class Ia RNR. A special double mutant E52Q/F3Y122 is shown to stabilize α2β2 for at least 2 hours. The E52Q/F3Y122construct allows for a negative stain electron microscopy map to be obtained at sub-20 � resolution for the first time. The α2β2 active complex is found to have an asymmetric mode of binding, contrary to the previously proposed symmetric docking model. DNP (Dynamic Nuclear Polarization) enhanced solid-state NMR measurements on mixed labeled samples reveal atomic resolution distance constraints at the α/β interface. The assignment of these NMR resonances requires MD (Molecular Dynamics) simulations constrained to the electron microscopy map.
Time:	Title: Lipase Immobilization on Facile Synthesized Polyaniline-Coated Silver-Functionalized Graphene Oxide Nanocomposites as Novel Biocatalysts Mohd Shamoon Asmat Aligarh Muslim University, India	Biography χ Biography Mohd Shamoon Asmat Aligarh Muslim University, India Abstract χ Abstract Mohd Shamoon Asmat Aligarh Muslim University, India Enzymes perform an essential role in catalysing extensive reactions. Yet, their instability upon repetitive use, as well as their activity inhibition by different solvent remains a cumbersome task of concern. We present here a simple method to immobilize Aspergillus niger lipase (ANL) onto polyaniline-coated silver-functionalized graphene oxide nanocomposites (PANI/Ag/GO), involving the facile synthesis of PANI/Ag/GO and the formation of ANL@PANI/Ag/GO nanocomposites. Covalent bonding was achieved via glutaraldehyde as a cross linking agent onto these nanocomposites. The resulting ANL@PANI/Ag/GO with a nanoscale dimension has a remarkably high enzymatic activity recovery yield of 88.5% and immobilization yield upto 94%. The apparent optimum temperature and pH for ANL@PANI/Ag/GO were higher than those of free ANL. ANL@PANI/Ag/GO exhibited comparatively higher catalytic efficiency and enzyme-substrate affinity. The binding of ANL on PANI/Ag/GO-NCs was confirmed by Fourier transform infrared spectroscopy, transmission electron microscopy, scanning electron microscopy, dynamic light scattering and atomic force microscopy. The metal content was examined by energy-dispersive X-ray spectroscopy. ANL@PANI/Ag/GO biocatalyst retained over 86% of its initial enzyme activity after 11 repeated uses. ANL@PANI/Ag/GO displayed significantly enhanced solvent tolerance and high thermal stability compared to the free enzyme, it might be due to the increase in enzyme structure rigidity. Remarkably, the as-prepared nanobiocatalyst ANL@PANI/Ag/GO will have a deep impact on practical industrial scale uses of enzymes for the transformation of lipids into fuels.
Time:	Title: Relationship Between Sweetness and Structure of Sweet-Tasting Protein, Brazzein Kwang Hoon Kong Chung Ang University, South Korea	Biography χ Biography Kwang Hoon Kong Chung Ang University, South Korea Abstract χ Abstract Kwang Hoon Kong Chung Ang University, South Korea To date, only eight sweet-tasting proteins have been known to elicit sweetness. Among them, brazzein (molecular mass of 6.4 kDa) is the smallest sweet-tasting protein isolated from the fruit of the West African plant Pentadiplandra brazzeana Baillon. Brazzein has attracted attention as a candidate for sweeteners for the control of obesity, oral health and diabetic management, because of its potential sweetness, sugar-like taste and good stability at high temperature and wide pH ranges. To elucidate the relationship between the structure and sweetness of highly sweet-tasting proteinwe have constructed several brazzein variants of residues in the flexible loops and the N- and C-termini of brazzein by site-directed mutagenesis. The brazzein variants were expressed in E. coli BL21and purified the same method as pET26b(+)-brazzein.The variants of the residues that located in the loop between β-strand III and β-strand II showed similar sweetness to the wild-type brazzein. On the other hand, the variants of the residues that located in the β-strand III, in loop between α-helix and β-strand, and the residues in N- &C- termini increased sweetness. Particularly, His31 and Glu41 residues in the flexible loops and Glu36 residue in the β-strand IIIof the brazzein were the critical residues of the moleculefor eliciting sweetness. We have also made multiple mutations of three residues. All double mutations made the molecules sweeter than wild-type brazzein and three single mutants. The increasing order of their sweetness weretriple variants> double variants > single variants. These results strongly support the hypotheses that brazzein binds to a non-continuous and multi-sites of the sweet taste receptor. We also found that mutations of Lys5 to Asp or Glu at position 5 of the N-terminal significantly decreased sweetness and mutation of the Glu53 to Arg at position 53 of the C-terminal made the molecules significantly sweeter than brazzein. From these results, we suggest that the positive charge at the Lys5 in the N-terminal was necessary for structural integrity, whereas the charge and length of side chain at position 53 in the C-terminal play an important role in the interaction between brazzein and the sweet taste receptor.Taken together, our findings also support the previous results that mutations increasing the positive charge favor sweet-tasting protein potency.
Time:	Title: Direct Hydroxylation of Benzene over Cu-Exchanged Hydroxy-Sodalite Samia Kosa King Abdulaziz University, Saudi Arabia	Biography χ Biography Samia Kosa King Abdulaziz University, Saudi Arabia Samia A. Kosa is an Associate Professor of Physical Chemistry in the Chemistry Department, King Abdulaziz University (KAU), Jeddah, Saudi Arabia. She graduated from KAU with a BSc in Chemistry and a Ph.D. in Chemical Engineering and Advanced Materials, 2004, from University of Newcastle upon Tyne, United Kingdom. Presently her research is focused on the synthesis of catalyst and designed Photocatalytic and photoelectrocatalytic systems for the destruction of aqueous pollutants and water disinfection; investigation of photo-degradation of organic dyes and polymers. Abstract χ Abstract Samia Kosa King Abdulaziz University, Saudi Arabia Hydoxysodalite was prepared by two different methods using normal hydrothermal heating, and using a microwave assisted the other method. Some heavy medals were selected and their removed capacity was as a probe indicator for the properties of both methods. X-ray diffraction (XRD) was used for follow-up for the crystallinity and the degree of crystal destruction upon copper ion exchange. The copper ion exchanged zeolite was used in hydroxylation of benzene as probe reaction. The results showed that the microwave assisted prepared zeolite had lower crystallinity. Also, it showed a higher stability toward the ion exchange and higher catalytic activity per active center.
Time:	Title: Quantitative Determination of Heavy Metals in Some Commonly Consumed Herbal Medicines in Kano State, Nigeria Aliyu Umar Kano State Polytechnic, Nigeria	Biography χ Biography Aliyu Umar Kano State Polytechnic, Nigeria Abstract χ Abstract Aliyu Umar Kano State Polytechnic, Nigeria Evaluation of heavy metals in twelve commonly consumed herbal medicines/preparations in Kano State Nigeriawas carried out. The samples comprised of five unregistered powdered medicines, namely, Zuwo (ZW); Rai Dorai, (RD); Miyar Tsanya, (MTS); Bagaruwar Makka, (BM); and Madobiya, (M); five unregistered liquid herbal medicines concussions for pile (MB), yellow fever (MS), typhoid (MT), stomach pain (MC), sexually transmitted diseases (STDs) and two registered herbal medicines; Alif powder (AP) and Champion Leaf (CL). The heavy metals evaluation was carried out using Atomic Absorption Spectrometry (AAS) and the result revealed the concentration (ppm) ranges of the heavy metals as follows: Cadmium (0.0045 – 0.1601), Chromium (0.0418 – 0.2092), Cobalt (0.0038 – 0.0760), Copper (0.0547 – 0.2465), Iron (o.1197 – 0.3952), Manganese (0.0123 – 1.4462), Nickel (0.0073 – 0.0960), Lead (0.185 - 0.0927) and Zinc (0.0244 - 0.2444). Comparing the results in this work with the standards of the World Health Organization (WHO), the food and Agricultural Organization (FAO) and the permissible limits of other countries, the concentration of heavy metals in the herbal medicine/preparations are within the allowed permissible limits range in herbal medicines and their use could be safe.
Time:	Title: Synthesis and Application of Novel Coumarin-Triazole-Based Polymeric Sensors towards Metal Ion Sensing Aidan Battison Nelson Mandela University, South Africa	Biography χ Biography Aidan Battison Nelson Mandela University, South Africa Abstract χ Abstract Aidan Battison Nelson Mandela University, South Africa One of the greatest challenges in South Africa are the pollutants which we are exposed to within our environment.1 The mismanagement and release of toxic analytes via different chemical, agricultural and industrial processes has led to a critical need for advanced monitoring systems for environmental protection, remediation and restoration.2,3 Industrial processes release a plethora of different pollutants into the earth, atmosphere, and aquatic ecosystems.4 Most pollutant causing activities are due to mining, agriculture, industry and chemical storage. Contaminants released by these processes are not biodegradable and may be able to exude into water systems where they present an immense threat to environmental and human health.5 The diversity of analytes released into the environment is greater than the number of sensors able to detect these species. Clearly, there is a need for a rapid and low-cost means of detection, recognition, and monitoring of these analytes. Fluorescent coumarin-triazole-based polymeric materials were designed and investigated as potential sensors for metal ions. The Cu(I)-catalyzed 1,3-dipolar cycloaddition of azides and alkynes was the focus method of polymerization to form the triazole moiety. The coumarin-triazole units formed the backbone of these polymeric systems connected by ether chains of various lengths (Figure 1). The photophysical properties of the starting monomers and polymers were investigated. The polymers were tested for their chemosensing potential towards various metal ions using emission properties. The results of these chemosensing properties will be discussed in the poster
Time:	Title: Carbohydrate Based Molecular Transporters for Drug Delivery Jungkyun Im Soon Chun Hyang University, South Korea	Biography χ Biography Jungkyun Im Soon Chun Hyang University, South Korea Dr. Jungkyun Im has obtained his Ph.D. degree in 2010 from Pohang university of science and technology in the field of bioorganic medicinal chemistry. During the Ph.D. course he has synthesized glycodendrimer, molecular transporter, stereoisomers of kinase inhibitor, and etc. In particular, to overcome the problems in the drug delivery across biological barriers, he prepared a series of novel molecular transporters based on carbohydrate as a scaffold. The G8 (containing eight guanidine units) sorbitol-based molecular transporter was found to be highly effective in cellular uptake as well as crossing the BBB. Abstract χ Abstract Jungkyun Im Soon Chun Hyang University, South Korea The blood brain barrier (BBB) is composed of densely packed endothelial cells which surrounds the vessels of the brain. Endothelial cells of brain capillaries are tightly joined through tight junctions. Thus most molecules in blood plasma such as chemicals as well as pathogens are excluded from the brain. Due to this unique barrier property, brain can be effectively protected from common infectious and inflammatory processes. On the other hand, when the brain is in trouble by a certain disease, the BBB becomes the major hurdle for drug delivery to the brain. In addition, many kinds of efflux pumps are present in the endothelial cells in the brain. For these reasons, the development of CNS (central nervous drug) drugs with the BBB permeability is the major issue in pharmaceutical research. Employing the G8(guanidine eight) sorbitol-based molecular transporter, we have prepared AZT and 5-FU conjugates to examine their delivery to the mouse brain. The transporter has two selectively protected-primary hydroxyl groups. One hydroxyl group was conjugated to the drug of interest, while the other was used to attach a fluorophore via suitable linkers. For AZT and 5-FU conjugation, we utilized the succinate ester linker, which can be enzymatically cleaved to release the drug after successful delivery to tissues.
Time:	Title: Design, Synthesis and Biological Evaluation of 2-Anilinopyrimidine-Based Selective Inhibitors Againsttriple Negative Breast Cancer Cell Line Hwayoung Yun Pusan National University, South Korea	Biography χ Biography Hwayoung Yun Pusan National University, South Korea Abstract χ Abstract Hwayoung Yun Pusan National University, South Korea Triple negative breast cancer (TNBC) is a subtype of breast cancer that is phenotypically defined by the absence of estrogen receptor (ER), progesterone receptor (PR), and human epidermal growth factor receptor 2 (HER2). This subtype accounts for about 15% to 20% of all diagnosed breast cancers. TNBC is characterized by highly aggressive and intractable subtype due to its unique molecular profile, high cell proliferation, and distinct metastatic patterns. Although TNBC currently can be treated with chemotherapy, approximately 20% of patient with TNBC responds to standard chemotherapy. Until now, no approved targeted therapy is available for TNBC. In connection with development of novel anticancer agents for TNBC, an in-house chemical library was screened in a luminal type breast cancer and an EGFR over-expressed TNBC cell lines using a dose dependent MTT assay. A hit compound was identified that exhibited anticancer activity in both cell lines equal to that of gefitinib, representative EGFR tyrosine kinase inhibitor. On the structural basis of a hit compound, a novel series of 2-anilinopyrimidines was designed and synthesized. Cell viability of newly prepared analogs was intensively evaluated and then selective and potent inhibitors against TNBC cell line were developed.
Time:	Title: Hierarchical Supramolecular Cross-Linking of Polymers for Biomimetic Fracture Energy Dissipating Sacrificial Bonds and Defect Tolerance under Mechanical Loading Teemu T. T. Myllymaki	Biography χ Biography Teemu T. T. Myllymaki Teemu T. T. Myllymäki had his M.Sc. in organic chemistry from University of Helsinki in 2014, after which he started working as a Ph.D. student at Aalto University Department of Applied Physics. In his research he takes innovation from nature to develop materials with better properties than ever before. Biomimetics aims to copy the properties of the naturally occurring materials into synthetic ones. Areas of expertise include chemical analysis, supramolecular chemistry, self-assembly, nanomaterials and material characterization. Also, a co-founder & CEO of Measur. Abstract χ Abstract Teemu T. T. Myllymaki Biological structural materials offer fascinating models how to synergistically increase the solid-state defect tolerance, toughness, and strength using nanocomposite structures by incorporating different levels of supramolecular sacrificial bonds to dissipate fracture energy. Inspired thereof, we show how to turn a commodity acrylate polymer, characteristically showing a brittle solid-state fracture, to become defect tolerant manifesting noncatastrophic crack propagation by incorporation of different levels of fracture energy dissipating supramolecular interactions. Therein poly(2-hydroxyethyl methacrylate) (pHEMA) is a feasible model polymer showing brittle solid state fracture in spite of a high maximum strain and clear yielding, where the weak hydroxyl group mediated hydrogen bonds do not suffice to dissipate fracture energy. We provide the next level stronger supramolecular interactions towards solid-state networks by post-functionalizing a minor part of the HEMA repeat units using 2-ureido-4[1H]-pyrimidone (UPy), capable of forming four strong parallel hydrogen bonds. Interestingly, such a polymer, denoted here as p(HEMA-co-UPyMA), shows toughening by suppressed catastrophic crack propagation even if the strength and stiffness are synergistically increased. At the still higher hierarchical level, colloidal level crosslinking using oxidized carbon nanotubes with hydrogen bonding surface decorations, including UPy, COOH and OH groups, leads to further increased stiffness and ultimate strength, still leading to suppressed catastrophic crack propagation. The findings suggest to incorporate a hierarchy of supramolecular groups of different interactions strengthens materials upon pursuing towards biomimetic toughening.

Program Schedule

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Title: Carbon-Based Catalytic Materials for Energy Conversion

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Title: Tuning Photocatalytic Semiconducting Materials for Environmental and Greenchemistry

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Title: Catalytic Peptide Synthesis