1California Institute of Technology, USA
2The Scripps Research Institute, 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 cpSRP43ʼs substrate binding domain samples at least three distinct conformations. This enables it to be readily switched ‘onʼ by positive regulators in the soluble phase to ensure tight substrate binding, and be switched ‘offʼ 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.
Biography:
Shu Ou 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. Shanʼs 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 posttranslational protein targeting pathways, the roles and mechanisms of molecular chaperones dedicated to membrane the principles of molecular recognition and regulation by a large, growing class of dimerization-activated nucleotide hydrolases.
1Dipartimento di Chimica, Università degli Studi di Milano, Italy
2Università degli Studi di Milano, 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.
Biography:
Dr. Stefano Pieraccini is Assistant professor at the Chemistry department of Universita degli Studi 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.
Faculty of Chemistry, 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, mental disorders, cancer and viral infections. There is also well documented direct and indirect involvement of GPCRs on neurological disorders like Parkinsonʼs and Alzheimerʼs 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 meta dynamics simulations, network correlation analysis, methods using specific parameters of the ligand binding site.
Biography:
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.
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 color from fruit samples as the blue fruit is rare. The intense blue imipramine radical can be easily scavenged by antioxidant compounds presenting in the samples. The decreasing in the absorption spectrum at 620nm is related to antioxidant capacity and can be detected by spectrophotometer technique. Rapid through puts 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 Phyllanthusemblica Linn. 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.
Biography:
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 technique especially in pharmaceutical and environmental chemistry.
School of Chemistry, 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.
Biography:
Dr. 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. Hofer on Kondo physics in collaboration with HJ. Gaoʼs group in Beijing. Also developing an implementation of an Extended Electron model to simulate many-body systems.
1Nippon Medical School, Japan
2Massachusetts Institute of Technology, USA
3University of Illinois at Urbana-Champaign, USA
4Japan Synchrotron Radiation Research Institute, Japan
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 b-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 b-carbon 13C hyperfine couplings provides a measure of the relative covalencies of the metal-thiolate bonds not available from other techniques.
Biography:
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.
Faculty of Chemistry, University of Warsaw, Poland
The COGRIMEN (Coarse-Grained Implicit 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.
Faculty of Chemistry, University of Warsaw, Poland
Although most ligands enter G-protein-coupled receptors (GPCRs) from extracellular site, it has been reported, that some hydrophobic ligands access the receptorʼs 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 receptorʼs binding site with constant velocity and the smallest forces were measured during pulling between TM7-TM1/TM2 helices. We have also performed Supervised Molecular Dynamics (SuMD) simulations for two CB1 agonists, an and amide and THC, entering CB1 receptorʼs 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 the ligand entrance between TM7 and TM1 is a quite common scenario for hydrophobic ligands binding GPCRʼs.
Biography:
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 Gprotein coupled receptors (GPCRs) and other membrane proteins ever since. His scientific interests focus on GPCRs binding hydrophobic ligands, especially cannabinoid and sphingosine1phopshate receptors, which are the topic of his PhD thesis. He also works in the project which aims to find a cure for Alzheimerʼs 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).
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 proteins consist 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, Donghaeanadokdonensis rhodopsin (DDR2). DDR2 is a retinal based membrane protein, which use retinal molecule to harvest the solar energy. Reconstitution of DDR2 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 salinixanthin binds to DDR2 in a conformation similar to that in XR.
Biography:
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.
Department of Chemistry, 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 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.
Department of Botany, 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 donʼt 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.
Biography:
Dr Hemendra Yadav is a 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.
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. 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.
Biography:
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.
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 differ in 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.
Biography:
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 Ichi Negishi (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.
Department of Chemistry, 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 unlocking this potential is two-fold: (1) The development of sustainable processes that enable the formation of hundreds of millions of micron (and sub-micron) sized holes per square centimetre in said films, that are both low cost and scalable to large area. (2) The realisation of effective ways to slow air-oxidation of these very high surface/volume ratio 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 need for a class of window electro dematched to the challenging requirements organic and perovskite photovoltaics.
Biography:
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.
1Nano-science Centre, University of Copenhagen, Denmark
2Niels Bohr Institute, University of Copenhagen, Denmark
3Technical University of Denmark, Denmark
4School of Mathematics and Science, Germany
5Institute of Applied and Physical Chemistry, University of Bremen, Germany
6University of Bern, Switzerland
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 are shown to be suitable catalysts for electrochemical reactions like the oxygen evolution reaction after immobilisation on carbon supports or chemical transformations like the hydrogenation of 2-butanone to 2-butanol after immobilisation on alumina. Finally, further promising development of the toolbox for optimization of supported catalysts are discussed.
Biography:
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 a M Sci from ESPCI ParisTech, Paris, France and a M Res 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. ‘greenʼ synthesis and characterisation) and energy (e.g. electrochemical processes).
La Sapienza University of Rome, Italy
Spent coffee grounds (SGC) hydro-alcoholic phenolic extracts were employed to synthesize spherical silver nanoparticles (AgNPs) through a novel green method. The reduction of AgNPs was performed employing an aqueous solution of silver nitrate as a precursor and the phenolic compounds recovered from SCG as reducing and capping agents. The formation of AgNPs was monitored spectrophotometrically, measuring the intensity of surface plasm on resonance (SPR) band at 405-430 nm. The synthesis of AgNPs was achieved in 5 hours. A central composite design coupled with response surface methodology was used to evaluate the effect of process variables, such as temperature (10-70 °C), pH (7-13), ethanol titer in the hydro-alcoholic extracts (10-90%) and silver to polyphenols ratio (1-9 mol/mol) on the SPR peak intensity and wavelength. A good agreement between experimental and predicted data was observed. Transmission Electron Microscopy (TEM) observations showed that the AgNPs obtained were spherical. X-Ray Diffraction (XRD) patterns were acquired to assess the crystalline structure of the AgNPs, which exhibited a cubic face centered lattice. The zeta-potential and mean hydrodynamic diameter were measured through Dynamic Light Scattering (DLS) technique.
Biography:
Antonio Zuorro is Assistant Professor of Chemical Engineering Fundamentals at the Department of Chemical Engineering Materials & Environment of Sapienza University of Rome, where he received his M.S. and Ph.D degrees in Chemical Engineering. His research activity has been mainly focused on the development of innovative chemical and biotechnological processes for the recovery of high value-added compounds from by-products and agro-industrial residues, such as lycopene from tomato waste and phenolic antioxidants from artichoke and bilberries waste, olive pomace and coffee grounds. He also examined the possibility of including the extracts obtained in consumer food products to get new functional foods with high antioxidant activity. In the field of enzyme technology, he studied the use of multi enzyme systems with enhanced activity for the recovery of lipids and bioactive compounds with high added value from microalgae. He is the author of over 60 scientific publications and also co-author of five industrial patents.
Loyola University Chicago, USA
The utilization of transition metal catalysts has substantially expanded the scope of carbon−carbon and carbon−heteroatom bond forming reactions in organic chemistry. Arylamines and amides are important classes of organic compound because they have versatile applications in medicinal chemistry, organic synthesis and materials science. Our laboratory has explored various carbon−heteroatom bond forming reactions using late transition metal catalysts. In this process, a carbon−carbon single bond is catalytically activated to form a new carbon−heteroatom bond. In addition, we examined carbon−nitrogen bond-forming reactions, which are preceded by the activation of inert carbon−oxygen bonds. These catalytic reactions occur under mild reaction conditions and the products are synthesized from common and readily available precursors. To elucidate the reaction mechanisms and energetics, DFT calculations have been conducted. In this presentation, the scope and utility of these catalytic transformations will be discussed.
Biography:
Dr. Hee Yeon Cho is an Assistant Professor in the Department of Chemistry and Biochemistry at Loyola University Chicago. Professor Cho received a Ph.D. in organic chemistry from Boston College (2013). After postdoctoral training at the University of California at Berkeley exploring organometallic chemistry, she joined the faculty of Loyola University Chicago in 2015. Her research group is currently focused on the development of novel organic and organometallic reactions, the mechanistic studies of these new reactions and the applications of the methods in medicinal and material chemistry.
1Department of Physics, Guru Nanak Dev University, India
2Inter-University Accelerator Centre, India
Barium strontium titanate (Ba1-xSrxTiO3, abbreviated as BST) being ecofriendly material, is the most promising candidate for ferroelectric devices due to its excellent properties of high dielectric constant, low leakage current and adjustable Curie temperature (TC). The doping of magnetic ion ‘Feʼ at ‘Tiʼ site not only reduces dielectric loss but also induces magnetism in it. However, very less is known about the magnetic properties and electronic structures of the Fe-doped BST solid solutions. Present investigation focuses on the structural, magnetic, electrical and electronic properties of Fe doped BST ceramics. Bulk samples with composition Ba0.7Sr0.3FexTi1-xO3 where x = 0, 0.1, 0.2, 0.3 were synthesized via conventional solid state reaction route. The Rietveld refinement confirmed the coexistence of the tetragonal and cubic phases for samples with Fe content x = 0, 0.1 and pure cubic phase for x > 0.1. The M–H hysteresis curves for samples with composition x = 0.1 and 0.2 exhibit paramagnetic behaviour even at low temperatures and composition with x = 0.3 shows the nature of weak ferro- and ferri-magnetic orderings at about 2K. This strange magnetic behavior in the samples can be due to the presence of mixed valence states as observed from Fe L3-edge XANES spectra. The Ti L3,2-edges at the XANES spectra confirmed that the doping of Fe in ABO3 structure leads to the lattice distortion. The XANES spectra of the Ba L3-edge and Sr L3-edge spectra does not show any influence from dopants in the BST system. The electrical behavior was studied by complex impedance spectroscopy as a function of frequency (1 Hz to 1 MHz) at different temperatures (RT to 700K). The values of activation energies calculated from electrical impedance, modulus and conductivity data clearly reveal that the relaxation and conduction processes in prepared ceramics are induced by doubly ionized oxygen vacancies.
Biography:
Anumeet Kaur pursuing her Ph.D in material science with thesis entitled (Multiferroic Properties of Magnetic Ion doped Ferroelectric Ceramics) at Department of Physics, Guru Nanak Dev University, Amritsar, Punjab, India. She is working in the field of Multiferroics and her thesis proposal is mainly focused on the synthesis of an environment friendly magnetoelectric material with large ME coupling coefficient.
1University Hassan II of Casablanca, Morocco
2CIC Energigune, Spain
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.
Newcastle University, UK
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 Astra Zeneca, 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 DNAPK 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.
Biography:
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 cyclo additions 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 oxomolybdo enzymes. 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 recognised centre 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.
University of Idaho, USA
Electro deposition 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.
Biography:
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.
1Laboratorio de Fotoquímica, Universidad Autónoma de Nuevo León, México
2Laboratorio de Patología Molecular, Universidad Autónoma de Nuevo León, México
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 (1)carvacrol, (2)sakuranetin and (3)naringenin 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.
Biography:
Dr. Ramiro Quintanilla Licea was born in Cerralvo, Nuevo León, Mexico. He has got a degree in Industrial Chemistry (1977) and a masterʼs 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.
King Fahd University of Petroleum 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, super capacitors 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.
Biography:
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.
School of Chemistry, Cardiff University, UK
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.
Biography:
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.
Bioactive Molecules & Chiral Separation Laboratory, 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 chromatographic procedures, 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 analytical task was made troublesome due to the complexity of these real-world samples. Over the last decades, mentioned research area has benefited from the improvements in instrumental analytical chemistry, especially in the chromatographic area and nowadays, the number of known constituents has drastically increased. A good knowledge of chromatographic theory is indeed of great support for the method optimization process as well as for the development of innovative techniques.
Biography:
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 chemistʼs 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).
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