Fatma Aksakal - Academia.edu (original) (raw)
Papers by Fatma Aksakal
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
![Research paper thumbnail of Synthesis of novel calix[4]arene p-benzazole derivatives and investigation of their DNA binding and cleavage activities with molecular docking and experimental studies](https://attachments.academia-assets.com/95792840/thumbnails/1.jpg)
](RSC Advances, 2020
In this study, p-benzazole-derived calix[4]arene compounds with aromatic structures are synthesiz... more In this study, p-benzazole-derived calix[4]arene compounds with aromatic structures are synthesized and their DNA cleavage/binding properties are investigated.
Letters in Organic Chemistry, 2018
Journal of the American Society for Mass Spectrometry, 2020
Poly-L-lysine (PLL), polystyrenesulfonate (PSS), and a mixture of these polyelectrolytes were inv... more Poly-L-lysine (PLL), polystyrenesulfonate (PSS), and a mixture of these polyelectrolytes were investigated by electrospray ionization ion mobility mass spectrometry. The IM step confirmed the formation of noncovalent (i.e., supramolecular) complexes between these polyelectrolytes, which were detected in various charge states and stoichiometries in the presence of their constituents. Experimental and theoretical collision cross sections (CCSs) were derived for both PLL and PSS oligomers as well as their noncovalent assemblies. PSS chains showed higher compactness with increasing size as compared to PLL chains, indicating that the intrinsic conformations of the polyelectrolytes depend on the nature of the functional groups on their side chains. The CCS data for the noncovalent complexes further revealed that assemblies with higher PLL content have higher CCS values than other compositions of similar mass and that PLL−PSS complex formation is accompanied by significant size contraction.
Bioorganic Chemistry, 2018
Design and Synthesis of some new carboxamide and propanamide derivatives bearing phenylpyridazine... more Design and Synthesis of some new carboxamide and propanamide derivatives bearing phenylpyridazine as a core ring and the investigation of their inhibitory potential on in-vitro acetylcholinesterase and butyrylcholinesterase,
Current Topics in Medicinal Chemistry, 2019
Background: High numbers of infection with resistant forms of Micobacterium tuberculosis (Mtb) co... more Background: High numbers of infection with resistant forms of Micobacterium tuberculosis (Mtb) contribute to a constant growing demand in new highly active and effective therapeutics. Current drug discovery efforts directed towards new antituberculosis agents include the development of new inhibitors of enoyl-acyl carrier protein reductase (InhA) that do not require activation by the specific enzymes. Tryptanthrin is a known inhibitor of Mtb InhA and its analogues are investigated as potential agents with antimycobacterial efficiency. Objective: The main objective of the presented research was to develop a new group of tryptanthrin analogues with good inhibition properties against Mtb. Methods: Synthesis of new derivatives of 5H-[1,3,4]thiadiazolo[2,3- b]quinazolin-5-one and evaluation of their activity against Mtb, as well as acute and chronic toxicity studies were carried out. Molecular modeling studies were performed to investigate the binding mechanisms of the synthesized ligand...
Medicinal Chemistry, 2019
Background:With respect to the increase in the average life expectancy, Alzheimer Disease (AD), t... more Background:With respect to the increase in the average life expectancy, Alzheimer Disease (AD), the most common form of age-related dementia, has become a major threat to the population over the age of 65 during the past several decades. The majority of AD treatments are focused on cholinergic and amyloid hypotheses.Objective:In this study, three series of diphenyl-2-(2-(4-substitutedpiperazin-1-yl)ethyl)pyridazin- 3(2H)-one derivatives were designed, synthesized and investigated for their ability to inhibit both cholinesterase enzymes and amyloid-β aggregation.Method:The inhibitory activities of the synthesized compounds on AChE (from electric eel) and BChE (from equine serum) were determined by the modified Ellman’s method. The reported thioflavin T-based fluorometric assay was performed to investigate the effect of the selected compounds on the aggregation of Aβ1-42. The cytotoxic effect of the compounds (4g, 11g and 18g) was monitored in 3T3 cell lines to gain insight into thera...
Letters in Drug Design & Discovery, 2017
WOS: 000395679300007Background: The amine 2 obtained via two steps starting from thiomorpholine w... more WOS: 000395679300007Background: The amine 2 obtained via two steps starting from thiomorpholine was converted into the corresponding 1,3-thiazole (4), arylmethileneamino (5a- d) and hydrazide (7) derivatives using conventional and also microwave techniques. The synthesis of 1,3,4-oxadiazole (8), arylidenenhydrazide (9a-c) and carbothioamides (10a,b) was performed with the treatment of 7 with CS2, suitable amines and suitable isothiocyanates, respectively. Method: Moreover, the treatment of compounds 10a, b with ethylbromoacetate, 2-bromo-1-(4-chlorophenyl) ethanone, conc. H2SO4 and NaOH yielded the corresponding, 1,3-thiazolidinone (11a,b), 1,3-thiazole (12), 1,3,4-thiadiazole (13a,b) and 1,2,4-triazole (14) derivatives, respectively, by either conventional or microwave mediated conditions. The one-pot three component synthesis of fluoroquinolone derivatives (15a,b and 16) was performed by condensation between compounds 8 and 14 with norfloxacine and ciprofloxacine under conventional or microwave irradiation conditions. Results: The effects of different catalysts, solvents and microwave powers on conventional and microwave-prompted reactions was also examined. The synthesized compounds were screened for their antimicrobial, enzyme inhibition and antioxidant activities. Molecular docking of some of the synthesized compounds into the active sites of lipase, alpha-glucosidase and urease was also carried out in order to predict the binding affinity and non-covalent interactions between them.Scientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [113Z181]The support provided by the Scientific and Technological Research Council of Turkey (TUBITAK, Project no: 113Z181) is gratefully acknowledged
Beilstein journal of nanotechnology, 2016
This paper describes the synthesis and application of alginate-chitosan-cyclodextrin micro- and n... more This paper describes the synthesis and application of alginate-chitosan-cyclodextrin micro- and nanoparticulate systems loaded with isoniazid (INH) and isoconazole nitrate (ISN) as antimycobacterial compounds. Preparation and morphology of the obtained particles, as well as antimycobacterial activity data of the obtained systems are presented. Docking of isoconazole into the active site of enoyl-acyl carrier protein reductase (InhA) of Mycobacetrium tuberculosis was carried out in order to predict the binding affinity and non-covalent interactions stabilizing the InhA-isoconazole complex. To assess these interactions, frontier molecular orbital calculations were performed for the active site of InhA and isoconazole obtained from docking. Isoconazole was predicted to be an active inhibitor of InhA with the analysis of the molecular docking and electron density distribution. It has been detected that alginate-chitosan-cyclodextrin microparticulate systems loaded with INH and ISN are a...
Journal of Heterocyclic Chemistry, 2016
Thiomorpholine was converted to the corresponding 1,3,4-oxadiazole (4), arylidenehydrazide (5a-e)... more Thiomorpholine was converted to the corresponding 1,3,4-oxadiazole (4), arylidenehydrazide (5a-e), and 1,2,4-triazole (7a and, 7b) derivatives via the formation of hydrazide (3). Compounds 4 and 7 were next converted to the corresponding Mannich bases containing piperidin, β-lactam, fluoroquinolone, piperazine, or morpholine core. Conventional and microwave-assisted methods were used for all syntheses. The effect of acid catalyst on Mannich reactions was also investigated. All the newly synthesized compounds were screened for their antimicrobial, antiglucosidase, antilipase, anti-urease, and antioxidant activities. Most exhibited good-moderate antibacterial and/or antifungal activity. Docking of some of the synthesized compounds into the active sites of lipase, α-glucosidase, and urease was carried out in order to predict the binding affinities and noncovalent interactions stabilizing the enzyme-ligand complexes. Docking results complemented well the experimental results on inhibitory effects of compounds. Higher binding affinities were observed for active compounds in contrary to inactive ones.
Mini-Reviews in Medicinal Chemistry, 2016
Structural and electronic factors influencing the inhibition of cyclooxygenase-1 and -2 (COX-1/CO... more Structural and electronic factors influencing the inhibition of cyclooxygenase-1 and -2 (COX-1/COX-2) were studied by means of Electronic-Topological Method combined with Neural Networks (ETM-NN), molecular docking and Density Functional Theory (DFT). A series of structurally diverse compounds containing 209 molecules were classified in accordance with their inhibiting properties, as selectively inhibiting and non-selectively inhibiting COX-2 receptor agents (110 and 99 molecules, correspondingly). The results obtained from the ETM-NN calculations gave us possibility of selecting those pharmacophoric molecular fragments, which allow for the search of new selective inhibitors of COX-2 with high probability of realization. The final selection of pharmacophores and anti-pharmacophores found was taken as a basis for a system designed for the COX-2 inhibitory activity prediction. Analysis of the electron density distribution showed that more effective binding with COX-2 receptor was observed for selective inhibitors. To make an assessment of these interactions, calculations of stabilization energies were carried out for the ligand-receptor complexes. From the results of the docking and from the analysis of electronic structures of active sites of enzymes, some peculiarities of ligand-receptor binding and its influence on the selectivity of the COX-2 relative to COX-1 inhibition were elucidated. 95% of compounds were recognized correctly, as the most active ones, by the system of prediction designed. Thus, the system being the result of the study is capable of predicting the selective inhibitory activity of COX-2 successfully. As a consequence, it can be used both for computer screening and synthesis of potent inhibitors of COX-2 with molecular skeletons that may vary considerably.
Letters in Drug Design & Discovery, 2016
Acta Crystallographica Section A Foundations of Crystallography, 2013
The rational design and synthesis of metalorganic coordination polymers (MOCPs) have been attract... more The rational design and synthesis of metalorganic coordination polymers (MOCPs) have been attracted great interest not only due to their intriguing variety of structures but also to their potential applications in materials science such as gas storage, luminescent materials, magnetic materials, catalysis, non-lineer optics (NLO) [1-5]. Especially, among MOCPs, the d 10 silver(I) coordination polymers have received great attention in the last two decades as being one of the most interesting research fields in supramolecular coordination chemistry due to the flexible coordination geometries varying from linear to trigonal, tetragonal, square pyramidal, and octahedral, corresponding to coordination numbers ranging from 2 to 6 [6]. As we know that multifunctional carboxylate ligands have gained a great attention in coordination chemistry owing to their diversity bridging capacity. Among of them, aromatic and aliphatic dicarboxylate ligands have been widely used as building blocks in the fabrication of organic-inorganic hybrid materials with desired topologies [7-9]. In this study, two 2D silver(I) coordination polymers constructed from aromatic and aliphatic dicarboxylic acid have been synthesized under classical conditions and structurally characterized by elemental analysis, infrared spectroscopy (IR) and single crystal X-ray diffraction techniques. X-ray crystallographic study reveals that complexes 1 and 2 represent two-dimensional (2D) coordination polymer with metal-organic sandwich type and two independent Ag(I) ions are linked to constructed 2D layer by μ8η 3 :η 2 :η 2 :η 1 (for complex 1) and μ 7-η 3 :η 2 :η 2 :η 2 (for
Formate dehydrogenase (FDH, EC 1.2.1.2) that was first found in pea seeds in 1951 by Davison is o... more Formate dehydrogenase (FDH, EC 1.2.1.2) that was first found in pea seeds in 1951 by Davison is one of the widely used enzyme for coenzyme regeneration in the processes of chiral synthesis. The fact that hydride transfer and cofactor binding were the most important rate-limiting steps in the catalytic mechanism of FDH and the absence of proton-release stages that exist in all dehydrogenase catalyzed reactions, considering that formate is structurally the simplest of dehydrogenase substrates, have allowed regarding this reaction as a model to be used in studies of the molecular mechanism [1-2]. Because of the reason that many native FDH’s are highly specific to NAD+ coenzyme, FDH is widely used in regeneration of NADH, it could not been used in NADPH regeneration. In this study, a new formate dehydrogenase, which is obtained from Burckholderia sp. (Bsp383) and the crystal structure has been solved, were used [3]. Contrary to other FDH enzymes, this FDH is NADP+-dependent enzym. In or...
Journal of Molecular Graphics and Modelling, 2015
Highlights • Conformational and electronic structure of COX-2/5-LOX inhibitors were investigated.... more Highlights • Conformational and electronic structure of COX-2/5-LOX inhibitors were investigated. • Pharmacophores and anti-pharmacophores analyzed using ETM combined with Neural Networks. • A prediction system developed recognizing correctly 93% of compounds as active ones. • Peculiarities of the ligand-receptor binding obtained with docking and DFT. • New active compounds were modelled based on the developed prediction system.
Journal of Molecular Structure, 2013
ABSTRACT A novel two-dimensional chiral silver(I) coordination polymer, namely {[Ag2(HSSA)(Hyp)]2... more ABSTRACT A novel two-dimensional chiral silver(I) coordination polymer, namely {[Ag2(HSSA)(Hyp)]2·3H2O}n(1), where H3SSA = 5-sulfosalicylic acid; Hyp = (2S,4R)-4-hydroxyproline, has been synthesized under classical conditions and structurally characterized by elemental analysis, infrared spectroscopy (IR), single crystal X-ray diffraction techniques. X-ray crystallographic study revealed that complex 1 crystallizes in chiral monoclinic C2 space group with -0.02(3) Flack parameter because it consists of only one enantiomer of 4-hydroxyproline. The 2D polymeric layers of 1 are expanded into a three-dimensional supramolecular network via classical intermolecular Osbnd HctdotO, Nsbnd HctdotO and Osbnd HctdotS hydrogen bonding interactions. Interestingly, complex 1 exhibits rare CHctdotAg interaction. In addition to these interactions, non-covalent supramolecular interactions such as AgctdotC, Agctdotπ, πctdotπ stacking interactions play in important role for the formation of 3D supramolecular framework. The HOMO-LUMO and NBO analysis of 2D coordination polymer have been studied by using the density functional theory (DFT) method.
Desalination, 2010
In this study, the monomeric and micellar adsorption properties of clay samples in aqueous cetylt... more In this study, the monomeric and micellar adsorption properties of clay samples in aqueous cetyltrimethylammonium bromide (CTAB) solutions were investigated as a function of ionic strength, CTAB equilibrium concentration, and temperature. It was found that the efficiency and effectiveness of CTAB adsorption decrease with increasing temperature, which is the exothermic nature of the adsorption. The sorption of CTAB onto clay increased at the pH range of 3–9 then the adsorbed amount did not change significantly in the range of pH 9–11. The isosteric adsorption enthalpy was found to be −69.05kJ/mol. Another observation was that the isotherm shape shifted from an L-shape to an S-shape with increasing temperature. The calculated entropy value (227.46Jmol−1K−1) was quite high and positive. The adsorption capacity increased with increasing ionic strength, as expected. The isotherm shapes for all electrolytes exhibited the change in the case of non-electrolyte and both the efficiency and effectiveness of adsorption decreased with increasing electrolyte concentration. The experimental data concerning adsorption of CTAB at 293K were applied to the Langmuir model and a high fit was obtained, particularly for monomeric adsorption.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
RSC Advances, 2020
In this study, p-benzazole-derived calix[4]arene compounds with aromatic structures are synthesiz... more In this study, p-benzazole-derived calix[4]arene compounds with aromatic structures are synthesized and their DNA cleavage/binding properties are investigated.
Letters in Organic Chemistry, 2018
Journal of the American Society for Mass Spectrometry, 2020
Poly-L-lysine (PLL), polystyrenesulfonate (PSS), and a mixture of these polyelectrolytes were inv... more Poly-L-lysine (PLL), polystyrenesulfonate (PSS), and a mixture of these polyelectrolytes were investigated by electrospray ionization ion mobility mass spectrometry. The IM step confirmed the formation of noncovalent (i.e., supramolecular) complexes between these polyelectrolytes, which were detected in various charge states and stoichiometries in the presence of their constituents. Experimental and theoretical collision cross sections (CCSs) were derived for both PLL and PSS oligomers as well as their noncovalent assemblies. PSS chains showed higher compactness with increasing size as compared to PLL chains, indicating that the intrinsic conformations of the polyelectrolytes depend on the nature of the functional groups on their side chains. The CCS data for the noncovalent complexes further revealed that assemblies with higher PLL content have higher CCS values than other compositions of similar mass and that PLL−PSS complex formation is accompanied by significant size contraction.
Bioorganic Chemistry, 2018
Design and Synthesis of some new carboxamide and propanamide derivatives bearing phenylpyridazine... more Design and Synthesis of some new carboxamide and propanamide derivatives bearing phenylpyridazine as a core ring and the investigation of their inhibitory potential on in-vitro acetylcholinesterase and butyrylcholinesterase,
Current Topics in Medicinal Chemistry, 2019
Background: High numbers of infection with resistant forms of Micobacterium tuberculosis (Mtb) co... more Background: High numbers of infection with resistant forms of Micobacterium tuberculosis (Mtb) contribute to a constant growing demand in new highly active and effective therapeutics. Current drug discovery efforts directed towards new antituberculosis agents include the development of new inhibitors of enoyl-acyl carrier protein reductase (InhA) that do not require activation by the specific enzymes. Tryptanthrin is a known inhibitor of Mtb InhA and its analogues are investigated as potential agents with antimycobacterial efficiency. Objective: The main objective of the presented research was to develop a new group of tryptanthrin analogues with good inhibition properties against Mtb. Methods: Synthesis of new derivatives of 5H-[1,3,4]thiadiazolo[2,3- b]quinazolin-5-one and evaluation of their activity against Mtb, as well as acute and chronic toxicity studies were carried out. Molecular modeling studies were performed to investigate the binding mechanisms of the synthesized ligand...
Medicinal Chemistry, 2019
Background:With respect to the increase in the average life expectancy, Alzheimer Disease (AD), t... more Background:With respect to the increase in the average life expectancy, Alzheimer Disease (AD), the most common form of age-related dementia, has become a major threat to the population over the age of 65 during the past several decades. The majority of AD treatments are focused on cholinergic and amyloid hypotheses.Objective:In this study, three series of diphenyl-2-(2-(4-substitutedpiperazin-1-yl)ethyl)pyridazin- 3(2H)-one derivatives were designed, synthesized and investigated for their ability to inhibit both cholinesterase enzymes and amyloid-β aggregation.Method:The inhibitory activities of the synthesized compounds on AChE (from electric eel) and BChE (from equine serum) were determined by the modified Ellman’s method. The reported thioflavin T-based fluorometric assay was performed to investigate the effect of the selected compounds on the aggregation of Aβ1-42. The cytotoxic effect of the compounds (4g, 11g and 18g) was monitored in 3T3 cell lines to gain insight into thera...
Letters in Drug Design & Discovery, 2017
WOS: 000395679300007Background: The amine 2 obtained via two steps starting from thiomorpholine w... more WOS: 000395679300007Background: The amine 2 obtained via two steps starting from thiomorpholine was converted into the corresponding 1,3-thiazole (4), arylmethileneamino (5a- d) and hydrazide (7) derivatives using conventional and also microwave techniques. The synthesis of 1,3,4-oxadiazole (8), arylidenenhydrazide (9a-c) and carbothioamides (10a,b) was performed with the treatment of 7 with CS2, suitable amines and suitable isothiocyanates, respectively. Method: Moreover, the treatment of compounds 10a, b with ethylbromoacetate, 2-bromo-1-(4-chlorophenyl) ethanone, conc. H2SO4 and NaOH yielded the corresponding, 1,3-thiazolidinone (11a,b), 1,3-thiazole (12), 1,3,4-thiadiazole (13a,b) and 1,2,4-triazole (14) derivatives, respectively, by either conventional or microwave mediated conditions. The one-pot three component synthesis of fluoroquinolone derivatives (15a,b and 16) was performed by condensation between compounds 8 and 14 with norfloxacine and ciprofloxacine under conventional or microwave irradiation conditions. Results: The effects of different catalysts, solvents and microwave powers on conventional and microwave-prompted reactions was also examined. The synthesized compounds were screened for their antimicrobial, enzyme inhibition and antioxidant activities. Molecular docking of some of the synthesized compounds into the active sites of lipase, alpha-glucosidase and urease was also carried out in order to predict the binding affinity and non-covalent interactions between them.Scientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [113Z181]The support provided by the Scientific and Technological Research Council of Turkey (TUBITAK, Project no: 113Z181) is gratefully acknowledged
Beilstein journal of nanotechnology, 2016
This paper describes the synthesis and application of alginate-chitosan-cyclodextrin micro- and n... more This paper describes the synthesis and application of alginate-chitosan-cyclodextrin micro- and nanoparticulate systems loaded with isoniazid (INH) and isoconazole nitrate (ISN) as antimycobacterial compounds. Preparation and morphology of the obtained particles, as well as antimycobacterial activity data of the obtained systems are presented. Docking of isoconazole into the active site of enoyl-acyl carrier protein reductase (InhA) of Mycobacetrium tuberculosis was carried out in order to predict the binding affinity and non-covalent interactions stabilizing the InhA-isoconazole complex. To assess these interactions, frontier molecular orbital calculations were performed for the active site of InhA and isoconazole obtained from docking. Isoconazole was predicted to be an active inhibitor of InhA with the analysis of the molecular docking and electron density distribution. It has been detected that alginate-chitosan-cyclodextrin microparticulate systems loaded with INH and ISN are a...
Journal of Heterocyclic Chemistry, 2016
Thiomorpholine was converted to the corresponding 1,3,4-oxadiazole (4), arylidenehydrazide (5a-e)... more Thiomorpholine was converted to the corresponding 1,3,4-oxadiazole (4), arylidenehydrazide (5a-e), and 1,2,4-triazole (7a and, 7b) derivatives via the formation of hydrazide (3). Compounds 4 and 7 were next converted to the corresponding Mannich bases containing piperidin, β-lactam, fluoroquinolone, piperazine, or morpholine core. Conventional and microwave-assisted methods were used for all syntheses. The effect of acid catalyst on Mannich reactions was also investigated. All the newly synthesized compounds were screened for their antimicrobial, antiglucosidase, antilipase, anti-urease, and antioxidant activities. Most exhibited good-moderate antibacterial and/or antifungal activity. Docking of some of the synthesized compounds into the active sites of lipase, α-glucosidase, and urease was carried out in order to predict the binding affinities and noncovalent interactions stabilizing the enzyme-ligand complexes. Docking results complemented well the experimental results on inhibitory effects of compounds. Higher binding affinities were observed for active compounds in contrary to inactive ones.
Mini-Reviews in Medicinal Chemistry, 2016
Structural and electronic factors influencing the inhibition of cyclooxygenase-1 and -2 (COX-1/CO... more Structural and electronic factors influencing the inhibition of cyclooxygenase-1 and -2 (COX-1/COX-2) were studied by means of Electronic-Topological Method combined with Neural Networks (ETM-NN), molecular docking and Density Functional Theory (DFT). A series of structurally diverse compounds containing 209 molecules were classified in accordance with their inhibiting properties, as selectively inhibiting and non-selectively inhibiting COX-2 receptor agents (110 and 99 molecules, correspondingly). The results obtained from the ETM-NN calculations gave us possibility of selecting those pharmacophoric molecular fragments, which allow for the search of new selective inhibitors of COX-2 with high probability of realization. The final selection of pharmacophores and anti-pharmacophores found was taken as a basis for a system designed for the COX-2 inhibitory activity prediction. Analysis of the electron density distribution showed that more effective binding with COX-2 receptor was observed for selective inhibitors. To make an assessment of these interactions, calculations of stabilization energies were carried out for the ligand-receptor complexes. From the results of the docking and from the analysis of electronic structures of active sites of enzymes, some peculiarities of ligand-receptor binding and its influence on the selectivity of the COX-2 relative to COX-1 inhibition were elucidated. 95% of compounds were recognized correctly, as the most active ones, by the system of prediction designed. Thus, the system being the result of the study is capable of predicting the selective inhibitory activity of COX-2 successfully. As a consequence, it can be used both for computer screening and synthesis of potent inhibitors of COX-2 with molecular skeletons that may vary considerably.
Letters in Drug Design & Discovery, 2016
Acta Crystallographica Section A Foundations of Crystallography, 2013
The rational design and synthesis of metalorganic coordination polymers (MOCPs) have been attract... more The rational design and synthesis of metalorganic coordination polymers (MOCPs) have been attracted great interest not only due to their intriguing variety of structures but also to their potential applications in materials science such as gas storage, luminescent materials, magnetic materials, catalysis, non-lineer optics (NLO) [1-5]. Especially, among MOCPs, the d 10 silver(I) coordination polymers have received great attention in the last two decades as being one of the most interesting research fields in supramolecular coordination chemistry due to the flexible coordination geometries varying from linear to trigonal, tetragonal, square pyramidal, and octahedral, corresponding to coordination numbers ranging from 2 to 6 [6]. As we know that multifunctional carboxylate ligands have gained a great attention in coordination chemistry owing to their diversity bridging capacity. Among of them, aromatic and aliphatic dicarboxylate ligands have been widely used as building blocks in the fabrication of organic-inorganic hybrid materials with desired topologies [7-9]. In this study, two 2D silver(I) coordination polymers constructed from aromatic and aliphatic dicarboxylic acid have been synthesized under classical conditions and structurally characterized by elemental analysis, infrared spectroscopy (IR) and single crystal X-ray diffraction techniques. X-ray crystallographic study reveals that complexes 1 and 2 represent two-dimensional (2D) coordination polymer with metal-organic sandwich type and two independent Ag(I) ions are linked to constructed 2D layer by μ8η 3 :η 2 :η 2 :η 1 (for complex 1) and μ 7-η 3 :η 2 :η 2 :η 2 (for
Formate dehydrogenase (FDH, EC 1.2.1.2) that was first found in pea seeds in 1951 by Davison is o... more Formate dehydrogenase (FDH, EC 1.2.1.2) that was first found in pea seeds in 1951 by Davison is one of the widely used enzyme for coenzyme regeneration in the processes of chiral synthesis. The fact that hydride transfer and cofactor binding were the most important rate-limiting steps in the catalytic mechanism of FDH and the absence of proton-release stages that exist in all dehydrogenase catalyzed reactions, considering that formate is structurally the simplest of dehydrogenase substrates, have allowed regarding this reaction as a model to be used in studies of the molecular mechanism [1-2]. Because of the reason that many native FDH’s are highly specific to NAD+ coenzyme, FDH is widely used in regeneration of NADH, it could not been used in NADPH regeneration. In this study, a new formate dehydrogenase, which is obtained from Burckholderia sp. (Bsp383) and the crystal structure has been solved, were used [3]. Contrary to other FDH enzymes, this FDH is NADP+-dependent enzym. In or...
Journal of Molecular Graphics and Modelling, 2015
Highlights • Conformational and electronic structure of COX-2/5-LOX inhibitors were investigated.... more Highlights • Conformational and electronic structure of COX-2/5-LOX inhibitors were investigated. • Pharmacophores and anti-pharmacophores analyzed using ETM combined with Neural Networks. • A prediction system developed recognizing correctly 93% of compounds as active ones. • Peculiarities of the ligand-receptor binding obtained with docking and DFT. • New active compounds were modelled based on the developed prediction system.
Journal of Molecular Structure, 2013
ABSTRACT A novel two-dimensional chiral silver(I) coordination polymer, namely {[Ag2(HSSA)(Hyp)]2... more ABSTRACT A novel two-dimensional chiral silver(I) coordination polymer, namely {[Ag2(HSSA)(Hyp)]2·3H2O}n(1), where H3SSA = 5-sulfosalicylic acid; Hyp = (2S,4R)-4-hydroxyproline, has been synthesized under classical conditions and structurally characterized by elemental analysis, infrared spectroscopy (IR), single crystal X-ray diffraction techniques. X-ray crystallographic study revealed that complex 1 crystallizes in chiral monoclinic C2 space group with -0.02(3) Flack parameter because it consists of only one enantiomer of 4-hydroxyproline. The 2D polymeric layers of 1 are expanded into a three-dimensional supramolecular network via classical intermolecular Osbnd HctdotO, Nsbnd HctdotO and Osbnd HctdotS hydrogen bonding interactions. Interestingly, complex 1 exhibits rare CHctdotAg interaction. In addition to these interactions, non-covalent supramolecular interactions such as AgctdotC, Agctdotπ, πctdotπ stacking interactions play in important role for the formation of 3D supramolecular framework. The HOMO-LUMO and NBO analysis of 2D coordination polymer have been studied by using the density functional theory (DFT) method.
Desalination, 2010
In this study, the monomeric and micellar adsorption properties of clay samples in aqueous cetylt... more In this study, the monomeric and micellar adsorption properties of clay samples in aqueous cetyltrimethylammonium bromide (CTAB) solutions were investigated as a function of ionic strength, CTAB equilibrium concentration, and temperature. It was found that the efficiency and effectiveness of CTAB adsorption decrease with increasing temperature, which is the exothermic nature of the adsorption. The sorption of CTAB onto clay increased at the pH range of 3–9 then the adsorbed amount did not change significantly in the range of pH 9–11. The isosteric adsorption enthalpy was found to be −69.05kJ/mol. Another observation was that the isotherm shape shifted from an L-shape to an S-shape with increasing temperature. The calculated entropy value (227.46Jmol−1K−1) was quite high and positive. The adsorption capacity increased with increasing ionic strength, as expected. The isotherm shapes for all electrolytes exhibited the change in the case of non-electrolyte and both the efficiency and effectiveness of adsorption decreased with increasing electrolyte concentration. The experimental data concerning adsorption of CTAB at 293K were applied to the Langmuir model and a high fit was obtained, particularly for monomeric adsorption.