4^th European Chemistry Congress May 11-13, 2017 Barcelona, Spain

Simone Cristina Barbosa has completed her PhD at University of Sao Paulo/Brazil focusing in antimicrobial peptides. The postdoctoral studies was done at the UBC – Canada, and now a days at the University of Sao Paulo. The present results are related her last research performed in her postdoc in Brazil.

Antimicrobial resistance has reached alarming levels in many countries, thus leading to a search for new classes of antibiotics, such as antimicrobial peptides whose activity is exerted by interacting specifically with the microorganism membrane. In this study, we investigated the molecular-level mechanism of action for Labaditin (Lo), a 10-amino acid residue cyclic peptide from Jatropha multifida with known bactericidal activity against Streptococcus mutans. Lo showed be also effective against Staphylococcus aureus (S. aureus) but this does not apply to its linear analogue (L1). Using polarization-modulated infrared reflection absorption spectroscopy (PM-IRRAS), the secondary structure of Lo has shown to be preserved upon interacting with Langmuir monolayers containing a phospholipid mixture mimicking S. aureus membrane, in contrast to L1. This structure preservation is key for the Lo self-assembly forming peptide nanotubes that induce pore formation (unimeric) in large unilamellar vesicles (LUVs), according to permeability assays and dynamic light scattering measurements. Therefore, the comparison between Labaditin (Lo) and its linear analogue L1 allowed us to infer that the bactericidal activity of Lo is more related to its interaction with the membrane. It does not require specific metabolic targets, which makes cyclic peptides promising for antibiotics without bacteria resistance.

Melitta Patricia Kiss got her MSc degree in chemistry at University of Pannonia, Veszprém, Hungary. Now she is a PhD student at the Department of General and Inorganic Chemistry at the same university. In her research work she studies the formation of lanthanide porphyrin complexes from equilibrial and kinetic aspects since 7 years.

Lanthanide(III) ions offer good opportunities to examine the special properties of out-of-plane (OOP or sitting-atop=SAT)metalloporphyrins, utilizing the well-known lanthanide contraction. Their insertion into the coordination cavity of porphyrin ligand is a slow and complicated process in aqueous solution, originating from the high stability of their aqua complexes and oligomer forms. As a consequence of the lanthanide(III) ions’ Pearson-type hard character, they can coordinate rather to the peripheral substituent of porphyrin, if it possesses similarly hard O-donor atom (e.g. carboxy-, sulfonato-phenyl). Only under thermodynamic control, at higher temperatures, can coordinate the metal ion also, or rather, to the four pyrrolic nitrogens; resulting in the formation of typical metalloporphyrin complexes. SAT complexes can be used as photocatalysts in redox reactions, as photosensors in the medical science in luminescence imaging and as polymer diodes in cancer treatment. We investigated the reaction between the 5,10,15,20-tetrakis(4-sulfonatophenyl) porphyrin and the neodymium(III) ion, as well as the effect of the ionic strenght, the temperature and the potential axial ligands on these processes. The structures of different complexes were identified on the basis of their UV-Vis absorption spectra. The bidentate O-donor acetate and glycol, as well as the monodentate ethanol and chloride don’t dissociate from the metal ion, only monoporphyrin can form. In the presence of non-coordinating perchlorate anion, bisporphyrins can form, too. At lower temperatures, the lanthanide(III) ions were not able to coordinate into the cavity of the macrocycle, to the softer pyrrolic nitrogens, rather to the sulfonato groups, resulting in the formation of the free-base ligands’ tail-to-tail dimer. So the coordination position of metal ion can be influenced by temperature.

Katesara Phasuksom completed her B.Sc. with first class honours in Industrial Chemistry from King Mongkut’s University of Technology North Bangkok (KMUTNB), Thailand in 2010 and her M.S. in Material Science from KMUTNB in 2013. She has received a PhD scholarship from the Royal Thai Government through the Royal Golden Jubilee Ph.D Program in 2015 and now is studying at Chulalongkorn University in Polymer Science.

Conductive polyindole (PIn) was synthesized by emulsion polymerization at room temperature under various synthesis conditions. The effects of oxidizing agents (FeCl3, (NH4)S2O8) and surfactant types (cationic; cetyltrimethylammonium bromide (CTAB), anionic; sodium dodecylsulfate (SDS) and non-ionic; polysorbate 80 (TW80)) were investigated systematically. The PIn synthesized without surfactant was investigated and compared. The PIn/FeCl3 showed higher electrical conductivity by one order of magnitude compared to (NH4)S2O8 due to a lower over-oxidation level as verified by X-ray photoelectron spectroscopy. Synthesis of PIn in the presence of a surfactant was determined by using difference of surfactant/monomer mole ratio, suitable ratio for the obtained smallest particle size was 1:0.05 for SDS and CTAB and 1:0.1 for TW80. In this work, the PIn with the nano-scaled size of 60.3 ± 10.8 nm in diameter was found in the emulsion system of SDS. Moreover, the SDS system provided higher electrical conductivity than the PIn synthesized with CTAB and TW80 since the anionic surfactant was an efficient dopant. To improve the electrical conductivity of PIn, HClO4 was utilized as a doping agent for the doping process. The electrical conductivity of PIn clearly depends on doping mole ratio of dopant/indole, it was dramatically increased by 4-5 orders of magnitude with respect to PIn before doping. The highest electrical conductivity in this work obtained of the PIn after doping at 25:1 of doping mole ratio was as high as 14.56 ± 2.39 S/cm which has never been reported previously.

Sirivipa Mongkolkitikul completed her B. Eng. with a second-class honour in Petrochemical and Polymeric Materials from Silpakorn University, Thailand in 2014, and now she is studying for a Master degree in Polymer Science at the Petroleum and Petrochemical College, Chulalongkorn University, Thailand.

Transdermal drug delivery system (TDDS) is the alternative route to transport drug molecule to a systematic circulation through the human skin. The major advantage of TDDS is the ability to avoid the first-pass metabolism. However, TDDS has certain limitations: the level of drug permeated across the skin is low and the drug size has an adverse effect on the permeation. To improve those limitations, the electrical potential and conductive polymer were utilized. This work attempted to design a transdermal patch consisting of ibuprofen as a model drug and pectin hydrogel as a drug matrix. The effects of the crosslinking agent type, crosslinking ratio (the mole of the crosslinking agent to the mole of the pectin monomer), mesh size, and electric potential were investigated. The diffusion coefficients and the release mechanism of the ibuprofen on the pectin hydrogels were determined and investigated using a modified Franz-Diffusion cell in an MES buffer solution of pH 5.5, at a temperature of 37 ºC, for 48 h. The amount of drug release was analyzed by UV-Visible spectrophotometry. The result showed the drug diffusion coefficient increased with increasing mesh size and electric potential.

Nophawan Paradee completed her B.Sc. with a first class honour in Industrial Chemistry from King Mongkut’s University of Technology North Bangkok, Thailand in 2008, and a PhD in Polymer Science from the Petroleum and Petrochemical College, Chulalongkorn University, Thailand in 2016. She has published 15 papers in reputed journals.

The electrical current is used to enhance drug permeation in transdermal drug delivery (TDD) via iontophoresis. However, the effective transport of the drug ions is decreased via the ion transport competition between buffer ions and drug ions. This limitation is eliminated by encapsulating the drug ions in the porous zeolite. In this work, folic acid (FA) as the cationic model drug was loaded into the zeolite Y by an ion-exchange process before embedding in a Ca-alginate matrix in order to study the release mechanism under applied electrical potential. The FA was released from the zeolite/Ca-alginate composite hydrogel through the diffusion controlled mechanism (Fickian diffusion) in two steps: i) the FA release from the zeolite via the ion-exchange process; and ii) the enhanced diffusion transport through hydrogel. The amount of FA release depended on the electrical potential and Si/Al ratio of zeolite. The higher Si/Al ratio (lower aluminum content) provided the higher amount of FA release due to a lower hydrogen bonding interaction from aluminum. Moreover, the electrical potential applied with the anode on the matrix effectively increased the diffusion of drug resulting from the electro-repulsive force between the positively charged FA and the charged electrode. Therefore, the fabricated zeolite/hydrogel is of a potential material to be used in electrically controlled TDD.

Rong-Xin Yuan has completed his PhD in 2002 at Nanjing University. From 2002 to 2004, he worked at University of Bielefeld and University of Nottingham as postdoctoral fellow. Now he is the director of Jiangsu Provincial Key Laboratory of Advanced Functional Materials. He has published more than 60 papers in reputed journals and has been serving as an editorial board member of the Journal of Soochow University (Natural Science Edition ).

Because of the high costs and secondary pollutants generating from traditional biological and physical treatment methods, scientists have focused on the exploitations of new catalysts recently. Here, two cobalt-dicarboxylate photo-catalysts [Co(4- pysmia)(H2O)2]n (1) and [Co3(μ-OH)(H2O)(pysmiaH)(pysmia)2]n (2) have been hydrothermally synthesized from the reactions of5-((pyridin-4-ylthio)methyl)isophthalic acid (H2pysmia) with CoSO4. 1 represents a 2D network with a Schläfli symbol of 63. 2 is an unprecedented (3,3,7)-connected network with the Schläfli symbol of (43)(4·82)(4561185). Both 1 and 2 manifest photocatalytic activities for degradation of methylene blue (MB) under UV light irradiation and show good stabilities toward UV-light photocatalysis. Remarkably, the degradation rate of 2 towards MB can reach 91.4%.

Minji Park received her B.S. degree in Department of Chemistry at Kwangwoon University in 2015. Currently, she is studying for her M.S. degree in analytical chemistry at the same University. Her research interest is mainly in the develpoment of glucose biosensor using electrochemical methods.

The blood glucose levels of patients with diabetes mellitus should be tightly monitored. In general, diabetic patients have used the strip-type glucose sensors. Because such strip-type sensors provide the instantaneous value, however, patients cannot immediately respond to hyperglycemic or hypoglycemic events. On the other hand, in vivo glucose biosensors are able to determine the glucose levels in real-time, allowing to effectively warn hyperglycemic or hypoglycemic conditions. Indeed, a continuous glucose monitoring sensor provides maximal information about varying blood glucose levels throughout the day, and is able to facilitate the making of optimal treatment decisions for diabetic patients. However, upon implantation of a sensor into a body, a cascade of inflammatory response is initiated, ultimately making in vivo glucose measurement erratic. Therefore, the appropriate fusion of biocompatible coating materials and glucose sensing devices has been one of the most critical issues. With discovery of nitric oxide (NO) as a potent antithrombotic and anti-inflammatory agent, a variety of NO storage/release nanomaterials have been reported to improve the biocompatibility of indwelled medical devices, including metal/metal oxide clusters, silica nanoparticles, dendrimers, and polymeric nanofibers. Herein an implantable glucose microsensor modified with NO-releasing silica/polymer hybrid nanofibers is demonstrated. By controlling NO release properties (e.g., total NO storage amount, half-life time of NO release, and maximum flux), the sensor performance in vivo (using a freely-moving rat model equipped with a wireless signal transmitter/receiver device) will is evaluated, in terms of sensor lifetime, accuracy, and stability

Rashed Humaid Alremeithi has completed his PhD at the age of 28 years from United Arab Emirates University. He is working at Dubai Police forensic labortory. He has published 2 papers in reputed journals.

Development and validation of sensitive and selective method for enantioseparation and quantitation of synthetic cathinones “bath salts” has been done by using GC-MS with chemical ionization source in negative mode (NCI). Indirect chiral separation of thirty six synthetic cathinone compounds have been achieved by using optically pure chiral derivatizing agent (CDA) called (S)-(–)-N- (trifluoroacetyl)pyrrolidine-2-carbonyl chloride (L-TPC) which converts cathinone enantiomers into diastereoisomers that can be separated on achiral columns. As a result of using Ultra inert 60 m column and performing slow heating rate (2 oC/min) on the GC oven, an observed enhancement in enantiomer peaks resolution have been achieved. An internal standard, (+)-cathinone, was used for quantitation of synthetic cathinone. Method validation in terms of linearities, limits of detection (LOD), limits of quantitation (LOQ), recoveries and reproducibilities have been obtained for fourteen selected compounds that ran simultaneously as a mixture after being spiked in urine and plasma. It was found that the LOD’s of the fourteen synthetic cathinones in urine was in the range of 0.02 -0.76 ppb and in plasma it was in the range of 0.02 - 0.34 ppb. While the LOQ’s of the mixture in urine was in the range of 0.07 - 2.31 ppb and in plasma it was in the range of 0.07 – 1.03 ppb. Unlike the Electron Impact ion source (EI), NCI showed higher sensitivity by three orders of magnitude by comparing with the previous results. The correlation coefficient (R2) values for the mixture components was found to be higher than 0.99.

Jae-Sang Ryu has completed his PhD from Northwestern University, IL, USA and postdoctoral studies from Memorial Sloan-Kettering Cancer Center, NY, USA. He is a profssor of college of Pharmacy & Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, Korea. He has been searching for new drug candidates based on disease mechanisms and combinatorial approaches. His lab is currently working on the development of allergic/anticancer drugs using peptide libraries and natural compound-like compound libraries. He has published many papers in SCI international journals and applied for patents related to the development of antiallergic drugs and anti-cancer drugs.

The Aurora family is a member of the Ser/Thr protein kinases regulating mitosis. They includes Aurora A, B and C possessing individual function and different cellular localization during cell cycle. An overexpression of Aurora A and B, which has been observed in various tumor types, is known to connect to chromosomal instability, oncogenic transformation, and tumor progression. Although Aurora kinase is considered as a promising therapeutic target in cancer and several Aurora inhibitors have currently reached the clinical evaluation stage, Aurora-selective drug is not yet approved by FDA. Previously, we identified a potent antiproliferative substance by constructing a small molecule library that mimics lavendustin, a natural kinase inhibitor, using a rapid 'click-fragment assembly' and screening method. Based on this lead compound, various 1,2,3-triazolylsalicylamide analogs were designed, synthesized via Cu(I)-catalyzed azide–alkyne 1,3-dipolar cycloaddition (CuAAC) and evaluated biochemically for the Aurora kinase inhibitory activities. Among twenty-four membered 1,2,3-triazole library, compound 8a exhibited much lower IC50 values against Aurora A kinase than the lead compound, and compound 8m showed a nanomolar IC50 value against Aurora B. In this presentation, we describe the design, synthesis, and biochemical evaluation of 1,2,3-Triazole-linked Salicylamide Analogs.

Jung-Mi Hah has completed her PhD at the age of 32 years from Northwestern University and postdoctoral studies from Albert Einstein College of Medicine. She is the director of graduate school of Pharmacy at Hanyang University. She has published more than 40 papers in reputed bioorganic and medicinal chemistry journals.

The development of protein kinase inhibitors is becoming increasingly important in the development of drugs for peripheral diseases, while protein kinase targets in CNS diseases are rarely developed due to the difficulties of common CNS drug discovery. However, a number of protein kinases are being studied as targets for brain diseases. When developing them, the nature of lowmolecular inhibitors - the molecular design that considers cytochrome P450-mediated metabolism, must be accompanied by blood brain barrier permeability. Degenerative brain diseases and ischemic brain diseases, which are typical brain diseases, are directly caused by brain cell death, but they are recognized as a result of intracellular signal transduction. Therefore, protein kinase Has begun to be studied. The c-Jun N-terminal kinase (JNK) pathway in the MAPK pathway, which is a representative cell signaling system that regulates cell death, has been verified as a target in relation to many diseases. In particular, JNK3 isoform is expressed in brain tissue The distribution is concentrated, and the connection with neuronal death has been studied extensively.In this study, we have developed a low-molecular-weight inhibitor that can regulate its function by molecular targeting of JNK3 (c-Jun N-terminal kinase), which is considered to play a key role in the brain cell death mechanism of degenerative brain disease , And to conduct a study on structural optimization focusing on improvement of BBB permeation structure of existing lead material.

Youngil Lee has completed his Ph.D. at the age of 27 years from Louisiana State University and is currently professor of department of chemistry at University of Ulsan from 2005. He has been studied characterization and synthesis of cathode materials for lithium ion battery and published more than 90 papers in reputed journals. Especially, he is interesting to study of solid-state NMR spectroscopy on the relationship between the microstructure and electrochemical properties for energy materials.

Olivine LiMPO4 (M=Fe, Mn, Co, Ni, etc.) structured cathode materials for lithium ion battery enabling use in individual IT device, electric vehicles, and high energy storage systems have been investigated due to low cost and structural stability. However, olivine materials have lower electronic conductivity and discharge capacity compared to other structure of cathode materials. Herein, we present the preparation and characterization of olivine-monoclinic structured material without using external carbon source to improve specific discharge capacity with wide operating voltage range (1.0 - 4.5 V) having high electronic conductivity as a cathode material. X-ray diffraction powder pattern of pristine shows complex of olivine, monoclinic, and vonsenite structures. The disordered vonsenite structure can be changed to active ordered monoclinic structure after the first cycle. Cycle voltammetry analysis confirms the activation of both the olivine and the monoclinic after the first cycle.

Civcir completed her PhD at the University of East Anglia, UK in 1992 and became a professor in Ankara University in 2009. She is a lecturer in Ankara University, Faculty of Science, Chemistry Department. She works in the field of Organic and Computational Chemistry and has published more than15 papers in reputed journal. She has written a Chemistry book in Turkish. She was involved in translating the five Chemistry books from English to Turkish.

The interaction between alternating donors and acceptors results in a diminished band gap. With determining the proper donor (D) and acceptor (A) groups, it is possible to decrease the band gap (<1.8 eV) as much as possible or to adjust HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) levels. Therefore, in this study the theoretical methods were used for the modelling of the donor–acceptor type conjugated polymers. Quantum chemical calculations were performed using density functional theory (DFT) to investigate the HOMO–LUMO energy gap of benzothiadiazole based donor–acceptor type conjugated polymers: poly{4,7-bis(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)benzo[c][1,2,5]thiadiazole} (P1), poly{4,7-bis(3,3-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)benzo[c][1,2,5]thiadiazole} (P2), poly{4,7-bis(3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-5,6-diphenylbenzo [c][1,2,5]thiadiazole} (P3) and poly{4,7-bis(3,3-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-5,6-diphenyl-benzo[c][1,2,5] thiadiazole} (P4). DFT is one of the most successful quantum chemistry tools for the description of ground-state properties of metals, semiconductors and insulators. Compared to other quantum chemistry methods, the DFT approach gives low computational cost and accurate results. The geometries of the monomers and oligomers were optimized using semi-empirical PM6 method in the gas phase. The band gaps of the polymers were performed by the B3LYP level of theory (Becke three-parameter hybrid correlation functional combined with Lee–Yang–Parr correlation functional) with 6-31G(d) basis set. Band gaps of the studied polymers were obtained by extrapolating oligomers gaps to infinite chain lengths. The results indicate that calculated band gaps are in good agreement with the experimental values in the literature. The theoretical methods used in this study are promising for the modelling of similar donor–acceptor type novel conjugated polymers.

Ulku Dilek Uysal has completed her PhD in 2001 from Gazi University and postdoctoral studies from Intitute of Chemical Technologies of Italian National Council of Research (CNR). She is proffessor of Anadolu University at Chemistry Department. She has published more than 25 papers.

Schiff bases are most widely used organic compounds. They are used as pigments and dyes, catalyst, intermediates and polymer stabilizer. They exhibit a biological activities, including antifungal, antibacterial, antimalarial, antiproliferative, anti-inflammatory, antiviral, antipyretic,and herbicide properties. Furthermore, they have anti-tumor activity. These are widely applicable in analytical determination, using complex formation reactions, utilizing the variation in their spectroscopic characteristics following changes in pH and solvent. They have been used for manufacturing organic light emitting diodes having significant applications in night-vision readable displays, optical communications, laser technology and optical sensors recently [1]. To understand the mechanism of these properties, we need to some physicochemical properties of the five Schiff bases (Figure 1) synthesized by our group. Their structures were elucidated by 1H-NMR, 13C-NMR. Two out of the Schiff bases are original. Their properties have been searched DFT method with Gaussian 09 [2] program (B3LYP/6-311++G(d,p)) and compared with experimental values.

Agnieszka Szyszkowska graduated MA in 2014 at the University of Jan Kochanowski. She completed two courses of study: chemistry and biology. She started PhD at the Rzeszów University of Technology in 2014.

The work presents the results of reaction product of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione with 2 molar excess ethylene oxide.1 -phenyl-2,6-bis(2-hydroxyethyl)imidazo[1,5-c]quinazoline-3,5-dione was isolated at high yield from the reaction mixtures and identified based on the IR, 1H-and 13C-NMR spectroscopies. X-Ray diffraction measurement was also performed for the single-crystals obtained by crystallization of crude product from ethanol. It was indicated that 1-phenyl-2,6-bis(2-hydroxyethyl) imidazo[1,5-c]quinazoline-3,5-dione crystallizes in the monoclinic P21/n space group with two molecules of compound in the asymmetric unit of the crystal lattice. The crystal analysis revealed various types of molecular interactions in the crystal lattice of investigated compound. To understand better the nature of packing of molecules in the crystal lattice of investigated compound the Hirshfeld surface analysis was performed.

Ayse Aydogdu has taken her Bachelor’s degree in 2015 from Anadolu University. She is student of Anadolu University at Graduate School of Sciences.

Schiff bases are most widely used organic compounds. They are used as pigments and dyes, catalyst, intermediates and polymer stabilizer. They exhibit a biological activities, including antifungal, antibacterial, antimalarial, antiproliferative, anti-inflammatory, antiviral, antipyretic,and herbicide properties. Furthermore, they have anti-tumor activity. These are widely applicable in analytical determination, using complex formation reactions, utilizing the variation in their spectroscopic characteristics following changes in pH and solvent. They have been used for manufacturing organic light emitting diodes having significant applications in night-vision readable displays, optical communications, laser technology and optical sensors recently [1]. To understand the mechanism of these properties, we need to some physicochemical properties of the five Schiff bases (Figure 1) synthesized by our group. Their structures were elucidated by 1H-NMR, 13C-NMR. Two out of the Schiff bases are original. Their properties have been searched DFT method with Gaussian 09 [2] program (B3LYP/6-311++G(d,p)) and compared with experimental values.

Hulya Ayar Kayali has completed her MSc and PhD from University of Dokuz Eylul in 1997 and 2005, respectively in 2003 and postdoctoral studies from McGill University, Canada, 2011. She works at Dokuz Eylul University from 1998 and she is a professor from 2014. She has published more than 35 papers in reputed journals.

Novel organo ruthenium (II/III) complexes ([(η6-p-cymene)Ru(η1-S-TSC)Cl2], (1); and trans-[RuCl2(PPh3)2(η2-N,S-TSC)], (2) have been synthesized from the reflux reaction of [{(η6-p-cymene)RuCl}2(μ-Cl)2] and [RuCl3(PPh3)3] with a new TSC (2-acetyl-5-chloro-thiophene thiosemicarbazone) in methanol and benzene, respectively. TSC and both of the complexes have been characterized by elemental analysis, UV–Vis, FT-IR and 1H NMR spectroscopy. The single crystal structure of TSC has been determined by X-ray crystallography revealing that TSC crystallized in the monoclinic space group P21/c. The spectroscopic studies showed that TSC is coordinated to the central metal as a neutral monodentate ligand coordinating via its thiocarbonyl sulfur atom (C=S) in (1), whereas TSC acts as a bidentate anionic chelating ligand with azomethine nitrogen (C=N) and thiol sulfur atom in (2). Both ruthenium complexes displayed higher antiproliferative activities against selected tumor cell lines than TSC ligand, and significantly lower cytotoxic dose towards cancer cell lines and normal colon cell compared to cisplatin. (1) was more active against the colon cancer while (2) was highly cytotoxic towards ovarian carcinoma cells. However, DNA and BSA binding studies for the characterization of antitumor mechanism of ruthenium complexes indicated that these complexes interacted weakly with DNA and BSA, as quantified by Kb in contrast with the importing into cell and accumulation in cytoplasm and then nucleus. These results showed that the mechanism of action may be different from DNA intercalation mechanism. Also, spectral evidences showed these complexes may prefer different transport system instead of binding with albumin. It has been observed that the complexes exhibited different cell cycle arrest on cell lines. Furthermore, our results demonstrated that these newly synthesized ruthenium complexes appear to be as a good antitumor drug candidate. This project has been supported by TUBITAK 215Z663.

Min-Young Lyu has completed his PhD at the age of 33 years from The University of Akron, Ohio, USA. He is the professor in the Department of Mechanical System Design Engineering at the Seoul National Univiersity of Science and Technology. He was a chief researcher in Samyang Central R&D Center and a associate engineer in LG Production Research Center. He has published more than 90 papers in the world and has been serving as an editorial board member of Polymer(Korea) and Elastomers & Composites.

Bio-based polymer has advantages as an environmentally friendly material. It is obtained from corn or other plants. Fossil-based polycarbonate (PC) is polymerized using bisphenol-A (BPA), whereas bio-based PC is polymerized using isosorbide monomer. The thermal and physical properties have been studied for bio-based and fossil-based PC. The thermal properties were measured by differential scanning calorimetry, differential thermal analysis, and thermal gravimetric analysis. Bio-based PC showed a low glass transition temperature and weak thermal resistance compared with those characteristics of fossil-based PC. Bio-based PC exhibited a higher optical property, which was verified by transmittance, haze, and birefringence. Bio-based PC showed higher transmittance and lower haze than those characteristics of fossil-based PC. The birefringence of injection molded specimens of bio-based and fossilbased PC were also compared and the bio-based PC showed lower birefringence. Bio-based PC shows weak thermal resistance than that of fossil-based PC, whereas bio-based PC shows higher optical characteristics than those of fossil-based PC.

Agnieszka Szyszkowska graduated MA in 2014 at the University of Jan Kochanowski. She completed two courses of study: chemistry and biology. She started PhD at the Rzeszów University of Technology in 2014. She is currently deals with the organic and polymer chemistry.

The work presents the results of reaction product of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione with 2 molar excess ethylene oxide. 1-phenyl-2,6-bis(2-hydroxyethyl)imidazo[1,5-c]quinazoline-3,5-dione was isolated at high yield from the reaction mixtures and identified based on the IR, 1H-and 13C-NMR spectroscopies. X-Ray diffraction measurement was also performed for the single-crystals obtained by crystallization of crude product from ethanol. It was indicated that 1-phenyl-2,6-bis(2-hydroxyethyl)imidazo[1,5-c]quinazoline-3,5-dione crystallizes in the monoclinic P21/n space group with two molecules of compound in the asymmetric unit of the crystal lattice. The crystal analysis revealed various types of molecular interactions in the crystal lattice of investigated compound. To understand better the nature of packing of molecules in the crystal lattice of investigated compound the Hirshfeld surface analysis was performed.

Dila Ercengiz has completed her Bachelor’s degree in 2015 from Anadolu University. She is student of Anadolu University at Graduate School of Sciences.

Schiff bases are compounds formed by the condensation of an active carbonyl group with primary amine or N-substituted imine containing an imino group (R-C=N-). They have been used as ligands, liquid crystals, heterogeneous catalysts, high-performance organic light emitting diodes (OLED), and to design molecular ferromagnet, in catalysis and biological applications [1]. In this study, five Schiff bases (Figure 1) have been synthesized and characterized with 1H and 13C-NMR. These Schiff bases’ Gibbs Free Energies, Dipole moments, HOMO-LUMO values, theoretical IR, UV, 1H and 13C-NMR spectra have been researched by DFT method with Gaussian09 program (B3LYP/6-311++G(d,p)) [2] and compared than those with experimental values. Structure- reactivity relationship for these molecules was also searched.

Elif Subaşı has completed her MSc from University of Reading, England in 1996 and PhD from Ege University, Turkey in 2003 and postdoctoral studies from University College London, England. She works at Dokuz Eylul University from 2003 and she is a professor from 2012. She has published more than 25 papers in reputed journals.

The organoruthenium complex [(η6-p-cym)Ru(η1-S-TSC)Cl2], (1) and (2-acetyl-5-methyl-thiophene thiosemicarbazone) TSC ligand were investigated in vitro for their properties as prospective anti-tumour agents. The complex and TSC have been characterized by elemental analysis, UV–Vis, FT-IR and 1H NMR spectroscopy. The crystal structures of TSC and (1) have been determined by X-ray crystallography and (1) represented as the first structurally characterized arene–ruthenium half-sandwich complex with a monodentate S coordinated TSC ligand. It is revealed that TSC, crystallized in the monoclinic space group P21/c and complex (1) shows a distorted octahedral geometry around the Ru centre. The mononuclear complex adopts a typical three legged piano-stool geometry with the metal centre coordinated by two chlorides and a TSC ligand. The cytotoxic activity of the complex against human ovarian (A2780, SKOV-3 and OVCAR-3) and colon (DLD, CCD-18Co, Caco-2) cell lines was investigated. The complex exhibit higher cytotoxicity in three cancer cell lines than in normal cell (CCD-18Co). The Caco-2 cell was especially susceptible to the complex, with an IC50 value (0.18 μM) lower than cisplatin (64.72 μM). The cytotoxic values of (1) treated A2780 cells (1.15 μM) was also lower than cisplatin treated (10.08 μM). The results showed that the complex exhibits the higher cytotoxicity against colon cell lines than ovarian cell lines. The cellular uptake and localization suggest that (1) can be successfully taken up by the all studied cells, and the complex can enter into the cytoplasm and accumulate in the cell nuclei. The cell cycle distribution shows that the complex inhibits the cell growth in the generally G0/G1 and/or G2/M phases arrest. These results show that the complex may be a potential anticancer drug.

Goncagul SerdaroÄŸlu has completed his PhD from Cumhuriyet University (2008) and postdoctoral studies from Auburn University (2013). She works on the structural properties and chemical behavior of biologically and pharmacologically important molecules by using computational tools.

The βC, which are naturally extracted from plants and obtained as secondary metabolism products from human tissues and marine organisms, have a very important place in many research fields because of their pharmacological properties such as inhibition activity against to the human cancer cell lines, antimalarial, fungicidal, convulsant, and so on. Here, this study used computational chemistry tools to predict the possible chemical behavior of these non-aromatic, half-aromatic and full aromatic compounds in the living body. Geometry optimization and frequency calculations have been performed in the three basis set levels, both in the gas and in the aqueous phases. The stabilization free energies increase in the following order as 0 (9.32 kcal) < 1 (9.50 kcal) < 2 (10.18 kcal) with B3LYP/6311++G** basis set in water phases. The electron density on molecular surface have changed in the following order: 2 (0.128) < 1 (0.123) < 0 (0.114) with the B3LYP/6-311++G** level of theory in water phase. It seems to be the structure 2 is the most reactive structure because it has the lowest negative and the highest positive charge centers and it seems to be the most reactive and most aromatic and less stable structure.

Anadolu University, Turkey

Indacaterol (In) is 5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxy-2(1H)-quinolinone maleate. Roflumilast (Ro) (3-cyclopropylmethoxy-4-difluoromethoxy-N-[3,5-dichloropyridyl-4]- benzamide) (Fig. 1). They have been approved for chronic obstructive pulmonary disease (COPD) [1]. According to the World Health Organization (WHO), more than 200 million people have moderate-to- severe COPD worldwide [2]. It is in urgent need of the theoratical properties and structure-activity relationship information for Indacaterol and Roflumilast. These are searched by DFT method with Gaussian09 program (B3LYP/6-311++G(d,p)).

Civcir completed her PhD at the University of East Anglia, UK in 1992 and became a professor in Ankara University in 2009. She is a lecturer in Ankara University, Faculty of Science, Chemistry Department. She works in the field of Organic and Computational Chemistry and has published more than15 papers in reputed journal. She has written a Chemistry book in Turkish. She was involved in translating the five Chemistry books from English to Turkish.

In continuation of our studies of extended heterocyclic systems with potential semi-conductivity and nonlinear optical properties, we have synthesized and studied theoretically some pyrazine derivatives possessing a pyrrole (or thiophene, or furan) ring systems. Extension of the Stetter protocol used in the previous work 1-4 was unsuccessful for the pyrazine analogues because of the poor accessibility of formylpyrazine only gave a complex mixture of products from which the pyrazine could not be isolated.5 We have tried to obtain pyrrolylpyrazine, furylpyridazines, and thienylpyridines from formylpyridazines, via the Paal-Knorr reaction on the intermediary pyrazinyl- 1,4-diketones, using ammonium acetate, polyphosphoric acid or Lawesson's reagent 14, respectively (Scheme 1). The intermediate 1,4-diketone was synthesized via the Stetter reaction in the presence of thiazolium salt as a catalyst. Therefore, we aimed to study theoretically in detail the mechanism of the synthesis for the pyrazine derivatives. In this work, the experimentally suggested mechanisms of Stteter6 and Paal-Knorr7,8 reactions for only pyrrolypyrazine have been modelled with density functional theory (DFT)9, which gives low computational cost and accurate results. Geometries of stationary points along the reaction coordinate have been optimized at BP3LYP10,11 (the hybrid gradient-corrected exchange functional, proposed by Becke, combined with the gradient-corrected correlation functional of Lee, Yang, and Parr) levels of theory using 6-31G* and 6-31G** basis sets12 without any symmetry consideration. Vibrational frequency calculations were used to characterize all stationary points as either minima (no imaginary frequencies) or transition states (with only one imaginary frequency). Vibrational frequencies were also used to evaluate zero point energies and the thermodynamic data. Intrinsic reaction coordinate (IRC) calculations were traced to ensure that the transition states connect the proper minima.13 Mechanisms of the reactions are explained in the potential energy diagrams.

Gülşah Çelik Gül was born in Balıkesir, Turkey on 9th of July in 1986. She graduated from University of Uludağ, Department of Chemistry in 2008. She has a master degree of science and PhD degree in chemistry from Balıkesir University. She has been working as an expert at Balıkesir University since 2013. She was published fiffteen articles in SCI-expanded journals related with inorganic chemistry, materials science and bioinorganic chemistry. Her current and previous research interests are to material science, bioinorganic chemistry, solid state chemistry, crystallography and powder X-ray diffraction.

Double metal molybdates outshine in a wide industrial field keep up textile to otomotive. Sodium lanthanum molybdate, a member of double metal molybdate family, has been extensively studied as pioneer of this field. Microwaves are electromagnetic radiation with frequency range of 0.3-300 GHz. In the microwave heating purposes, narrow frequency window is only used and at least one of the reactants must be ineraction to microwave field. Although, microwave ovens are prefered to use in laboratory scale, large industrial types of microwave furnaces have been applied to obtain large quantities of production of many chemicals. There are featured advantages of microwave heating such as improved product uniformity, higher yield, energy saving, shorter processing time, and controlled microstructure resulting obtaining of fresh materials with superior properties. As far as we know, microwave synthesis of sodium lanthanum molybdate has not been studied previously until this innovative research. Sodium lanthanum molybdate has been synthesized by microwave method at 850 W power and 30 min. for the first time via using metal oxides. The sample was characterized by X-ray powder diffraction (XRD) pattern using Panalytical X’Pert Pro Diffractometer and Cu Kα radiation (λ=1.54056Ǻ, 40 mA, 50kV). Fourier transform infrared spectra were recorded between 4000 and 600 cm-1 using Perkin Elmer Spectrum 100 FTIR Spectrometer. Morphological properties of the sample were realized by ZEISS Supra 40 VP. Thermo gravimetric-differential thermal analysis (TG/DTA) was carried out in a Perkin Elmer Diamond TG/DTA. Siemens V12 domestic microwave oven was used. Ultra-pure nitrogen gas was applied.

Ozge Yuksel Orhan obtained her Ph.D. in Chemical Engineering from Hacettepe University, Turkey, in December 2014. Her thesis is entitled “The Absorption Kinetics of CO2 into Ionic Liquid-CO2 Binding Organic Liquid Hybrid Solvents”. Currently, she is a Research and Teaching Assistant at Chemical Engineering Department of Hacettepe University. Her research topics have dealt with the study of carbon dioxide capture by novel solvents.

Good quality CO2 is produced and currently discharged to atmosphere in majority of integrated petrochemical sites. For instance, ethylene oxide facilities alone discharge more than 3 millions tons CO2 annually (Both, 1.5 millions and 6.2millions tons annual production is reported for this CO2 source indicating also lack of information). Urea production is a clear example of CO2 conversion where produced ammonia is reacted with CO2 from the same facility. Several other processes can be identified, such as polycarbonate productions in ethylene and/or propylene oxide plants which are recently implemented. Two cheap chemicals, namely methane and CO2, can be turned to acetic acid. Production of benzoic acid from CO2 and benzene is an alternative feasible route and could well be implemented. In this paper, manufacture of selected number of value-added products (acrylic acid, electrochemical ethylene, electrochemical mono-ethylene glycol, polyols and isocyanate or equivalent) will be reviewed briefly. The choice is somehow arbitrary since there are gigantic numbers of possibilities which can be envisaged by employing products of a large integrated complex.

Yagci Cigdem, Karabuk University, Turkey

Phthalocyanines have been employed extensively as subunits for the construction of functional materials since they exhibit special optical and electronic properties and self-organizing abilities to form columnar mesophases, Langmuir–Blodgett (LB) multilayers and aggregates in solution, or in the solid state.1,2 Applications of peripherally unsubstituted phthalocyanines are restricted because of their insolubility in common solvents. Phthalocyanines own an extended π-conjugated electron system which allows π stacking between planar macrocycles, provided the distance between the macrocycles is small. By the peripheral attachment of alkyl, alkoxy or alkylthio groups to the macrocycle, metal phthalocyanine complexes can be made soluble in common organic solvents.3 Heteroatom-functionalized substituents can be introduced onto the periphery of the phthalocyanine nucleus. These peripheral groups are capable of binding soft or hard metal cations and provide donor sites for binding different metal ions. We presented synthesis and characterization of new organosoluble phthalocyanines bearing 2-(benzylthio)ethoxy units in this work. For this purpose 4-[2-(benzylthio)ethoxy]phthalonitrile was prepared with the reaction of 4-nitrophthalonitrile with the hydoxyl end group of 2-(benzylthio)ethanol. Metal-free and metallo phthalocyanines (4-8) were synthesized by cyclotetramerization reaction of the novel phthalonitrile derivative under suitable conditions. Aggregation and metal binding properties of ZnPc (5) was investigated. All the novel compounds have been characterized by FT-IR, NMR, DSC, TGA techniques.

Nirnay Samanta is a Senior Research Fellow (PhD scholar) in Physical Chemistry under the supervision of Dr. Rajib Kumar Mitra in S.N. Bose National Centre for Basic Sciences, India. He is working on biophysical Chemistry and uses THz spectroscopy, GHz spectroscopy, steady state as well as time resolved fluorescence spectroscopy etc. He has published 8 papers in reputed journals.

A detailed understanding of hydration of amino acids, the building units of protein, is a key step to realize the overall solvation processes in proteins. In the present contribution we have made a combined GHz (0.2-50) to THz (0.3-2.0) experimental spectroscopic study to investigate the dynamics of water at room temperature in presence of different amino acids (Glycine, L-Serine, L-Lysine, L-Tryptophan, L-Arginine and L-Aspartic acid). The THz absorption coefficient, α(ν) of amino acids follows a trend defined by their solvent accessible surface area (SASA). The imaginary and real dielectric constants obtained in GHz and THz regions are fitted into multiple Debye model to obtain various relaxation times. The ~100 ps time scale obtained in the GHz frequency region is attributed to the rotational motion of the amino acids. In the THz region we obtain ~8 ps and ~200 fs time scales which are related to the cooperative dynamics of H-bond network and partial rotation or sudden jump of the under-coordinated water molecules. These timescales are found to be dependent on the amino acid type and the cooperative motion if found to be dependent on both the hydrophobic as well as the hydrophilic residue of amino acids.

Krishnendu Pal, 27 years, is doing PhD in S.N. Bose National Centre For Basic Sciences, Kolkata-106, India. His area of research includes theoretical and computational investigation of kinetics and nonequilibrium thermodynamics of Dynamic hysteresis, Drug bindings(Local Anesthetics), Inactivation process of voltage gated sodium ion channel and study of stochastic resonance in neurons.

Here we have studied the dynamic as well as the non-equilibrium thermodynamic response properties of voltage-gated Na-ion channel. Using sinusoidally oscillating external voltage protocol as Nonequilbrium Response Spectroscopic tool, we have both kinetically and energetically studied the non-equilibrium steady state properties of dynamic hysteresis in det ails. We have estimated the work done associated with the dynamic memory due to a cycle of oscillating voltage. We have quantitatively characterised the loop area of ionic current which gives information about the work done to sustain the dynamic memory only for ion conduction, while the loop area of total entropy production rate gives the estimate of work done for overall gating dynamics. The maximum dynamic memory of Na-channel not only depends on the frequency and amplitude but it also depends sensitively on the mean of the oscillating voltage and here we have shown how the system optimize the dynamic memory itself in the biophysical range of field parameters. The relation between the average ionic current with increasing frequency corresponds to the nature of the average dissipative work done at steady state. It is also important to understand that the utilization of the energy from the external field can not be directly obtained only from the measurement of ionic current but also requires nonequilibrium thermodynamic study.

Foteini Pouliou is a PhD candidate at the Agricultural University of Athens since 2014. She majored in Biotechnology at the Department of Biotechnology of the same University in 2012 and enrolled in her Master of Science (MSc) studies in 2013 focusing on Bioactive Products and Protein Technology. Her research interests include protein engineering, enzyme and environmental biotechnology. She has been working on Glutathione Transferases (GSTs), a group of detoxification enzymes. She has been awarded a grant by the State Scholarships Foundation under the scheme research projects for excellence iky/siemens.

Glutathione transferases (GSTs, EC 2.5.1.18) constitute one of the most important families of detoxifying enzymes in nature with multiple biotechnological applications. GSTs contribute to the phase II biotransformation of xenobiotics in a variety of organisms, with members of the family being involved in both the metabolism and transportation of potentially toxic ligands (e.g. pesticides). The goal of this study was to apply GST as a model in order to investigate whether ligands’ mode of inhibition could be discerned through thermal denaturation profiles. A library of Tau class GSTs was constructed by DNA shuffling using the DNA encoding the Glycine max GSTs GmGSTU2-2, GmGSTU4-4 and GmGSTU10-10. The DNA library contained chimeric structures of alternated segments of the parental sequences and point mutations. Chimeric GST sequences were expressed in Escherichia coli, purified by affinity chromatography and their enzymatic activities towards CDNB (1-chloro-2,4-dinitrobenzene) were determined. A selected chimeric enzyme which exhibited high catalytic activity and stability was used as a model for the assessment of the GST-pesticide interaction with a differential scanning fluorimetry (DSF). DSF signatures were obtained and analysed in the absence and in the presence of different concentrations of the substrate GSH, the inhibitor S-hexyl GSH and a range of different pesticides. The results of the study are explored for the development of a DSF-based assay for the direct determination of pesticides in environmental samples.

Fereniki Perperopoulou studied Agricultural Biotechnology at the Agricultural University of Athens. She remained at the Agricultural Biotechnology Department of the Agricultural University of Athens, where she earned a master's degree on "Bioactive Protein Products & Technology". From 2014 to date she is a PhD candidate at the Department of Biotechnology (Agricultural University of Athens), working on the subject "Protein engineering and molecular study of transferase glutathione", for which she has been awarded a scholarship under the scheme research projects for excellence iky/siemens.

Glutathione transferases (GSTs, EC. 2.5.1.18) form a large group of multifunctional enzymes, best known for their involvement in the metabolism and inactivation of a wide range of xenobiotic compounds. GSTs catalyze the nucleophilic attack of the reduced form of glutathione (γ-L-Glu-L-Cys-Gly, GSH) on the electrophilic center of a variety of compounds such as pesticides, herbicides etc. The conjugation of GSH to such molecules results in the increase of their solubility and the reduction of their toxicity. GSTs are useful tools with a variety of biotechnological applications in many fields. The natural ability of the GSTs to interact with xenobiotic compounds gives the opportunity to develop enzyme biosensors for the simple and direct monitoring of environmental pollutants. In the present work we report the cloning, kinetic and structural characterization of the GSTM1-1 from camel (Camelus dromedarius) as well as a screening method to identify ligands that bind the protein. The CdGSΤM1-1 enzyme was expressed in E. coli and purified by affinity chromatography. The ligandin function of the enzyme was evaluated by measuring the ability of forty seven xenobiotic compounds to bind and inhibit enzyme activity. The inhibition potency was measured with the CDNB/GSH assay system. The IC50 value and the kinetic analysis of the compound that showed the highest inhibition were determined. The results showed that the enzyme exhibits high selectivity towards the fungicide zoxium zoxamide. The thermodynamic stability of CdGSTM1-1 and the influence of zoxium zoxamide were investigated using the differential scanning fluorimetry (DSF). The results are explored for the development of an optical biosensor for the determination of zoxium zoxamide in environmental samples.