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Öğe Anticancer activities of manganese-based photoactivatable CO-releasing complexes (PhotoCORMs) with benzimidazole derivative ligands(SPRINGER, 2017) Ustun, Elvan; Ozgur, Aykut; Coskun, Kubra A.; Dusunceli, Serpil Demir; Ozdemir, Ismail; Tutar, YusufCarbon monoxide is an important signaling molecule which is produced by heme oxygenase-1. CO shows antiproliferative activity against cancer cells; hence, activation of HO-1 is a significant inhibition strategy against tumor formation and survival of cancer cells. In this work, manganese-based CO-releasing molecules (CORMs) were designed and synthesized to inhibit breast cancer cell proliferation. Human invasive ductal breast cancer cells (MCF-7) were treated with the synthesized CORMs to investigate the effect of the complexes on breast cancer survival under UV light. In vitro experiments indicated that the complexes inhibited breast cancer cell proliferation, and further, the antiproliferative effects were increased under UV light. Thus, these novel CORMs may provide a drug template for the treatment of invasive ductal breast cancer.Öğe Calculating the CO-factored force constants of tricarbonyl complexes with C-s symmetry(ELSEVIER SCIENCE SA, 2010) Ustun, Elvan; Kaya, CemalThe maximum value of the sum of the interaction constants is used as an additional constraint to solve the CO-factored force fields of tricarbonyl complexes with C-s symmetry. The solution obtained led to the equations by which carbonyl stretching force constants and CO-CO interaction constants can be calculated directly from C-O stretching frequencies of the all-(CO)-C-12-O-16 molecule. The CO-factored force constants and the C-O stretching frequencies of (CO)-C-13-O-16-substituted species were calculated for Fe(CO)(3)(-) and Fe(C4H6)(CO)(3). The results obtained were found to be very close agreement with those obtained from isotopic enrichment studies. (C) 2010 Elsevier B. V. All rights reserved.Öğe CO-releasing properties and anticancer activities of manganese complexes with imidazole/benzimidazole ligands(TAYLOR & FRANCIS LTD, 2016) Ustun, Elvan; Ozgur, Aykut; Coskun, Kubra A.; Demir, Serpil; Ozdemir, Ismail; Tutar, YusufCarbon monoxide (CO) is an important signaling molecule which plays significant roles in the pathogenesis of cancer. CO is produced by enzymatic degradation of heme in mammals. Heme oxygenase 1 (HO-1) catalyzes the breakdown of heme into CO, ferrous iron, and biliverdin. CO induces HO-1 and inhibits cell proliferation. Cancer cells exposed to several stress factors (hypoxia, reactive oxygen species, cis-platin, and oxidative stress), and HO-1 displays cytoprotective role against oxidative stress and inhibits apoptosis, metastases, angiogenesis, and cell proliferation processes. Therefore, metal containing CO-releasing molecules (CORMs) have been designed as an effective cancer treatment strategy. CORMs are responsible for releasing controlled amounts of CO to cells and tissues. Thus, we synthesized [Mn(CO)(3)(bpy)L]X manganese containing CORMs [bpy=2,2-bipyridine, X=hexafluorophosphate (PF6), trifluoromethanesulfonate (OTf), L=imidazole, methylimidazole, benzimidazole, N-benzylbenzimidazole, N-(4-chlorobenzyl)benzimidazole] to release CO in human invasive ductal breast (MCF-7) cell line. In vitro experiments indicated that the compounds inhibited cell proliferation and exhibited cytotoxic effect on breast cancer cells. Moreover, side groups of the compounds enhanced the anticancer effects in MCF-7 cell line. These manganese containing CORMs gave promising results and may be used as a drug template for effective treatment of invasive ductal breast carcinoma. [GRAPHICS] .Öğe Design, synthesis, antimicrobial activity and molecular docking study of cationic bis-benzimidazole-silver(I) complexes(Wiley-V C H Verlag Gmbh, 2023) Ustun, Elvan; Sahin, Neslihan; Ozdemir, Ilknur; Gunal, Selami; Gurbuez, Nevin; Ozdemir, Ismail; Semeril, DavidTwo series of bis(1-alkylbenzimidazole)silver(I) nitrate and bis(1-alkyl-5,6-dimethylbenzimidazole)silver(I) nitrate complexes, in which the alkyl substituent is either an allyl, a 2-methylallyl, an isopropyl or a 3-methyloxetan-3-yl-methyl chain, were synthesized and fully characterized. The eight N-coordinated silver(I) complexes were screened for both antimicrobial activities against Gram-negative (Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoniae, and Acinetobacter baumannii) and Gram-positive (Staphylococcus aureus, Staphylococcus aureus MRSA, and Enterococcus faecalis) bacteria and antifungal activities against Candida albicans and Candida glabrata strains. Moderate minimal inhibitory concentrations (MIC) of 0.087 & mu;mol/mL were found when the Gram-negative and Gram-positive bacteria were treated with the silver complexes. Nevertheless, MIC values of 0.011 & mu;mol/mL, twice lower than for the well-known fluconazole, against the two fungi were measured. In addition, molecular docking was carried out with the structure of Escherichia coli DNA gyrase and CYP51 from the pathogen Candida glabrata with the eight organometallic complexes, and molecular reactivity descriptors were calculated with the density functional theory-based calculation methods.Öğe Green Synthesis of Iron Oxide Nanoparticles by Using Ficus Carica Leaf Extract and Its Antioxidant Activity(Biointerface Research Applied Chemistry, 2022) Ustun, Elvan; Onbas, Sena Ceren; Celik, Sakine Kubra; Ayvaz, Melek Col; Sahin, NeslihanIn every day, new nanoparticles have been synthesized, and their properties have been evaluated since their unique physical and chemical properties, which are very different from the precursors. Nanoscience also has significant advances in obtaining environmentally friendly and sustainable products. Iron oxide nanoparticles, one of the metal oxide nanoparticles, have different forms and properties. In recent years, iron oxide nanoparticles have been successfully synthesized from various plant species using green synthesis pathways and have been analyzed for different bioactivity properties. In this study, iron oxide nanoparticles were synthesized using a completely non -hazardous method using Ficus carica leaf extract. The synthesized product was characterized by SEM, EDX, XRD crystallography, FT-IR, and UV-Vis spectroscopy. Characterization methods have shown that the product was synthesized in mixed form with 43-57 nm size. In addition, the antioxidant activity of the product was analyzed, and it was recorded that the nanoparticle has remarkable antioxidant activity.Öğe Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations(Wiley-V C H Verlag Gmbh, 2024) Serdaroglu, Goncagul; Uludag, Nesimi; Ustun, ElvanA new synthetic methodology for the preparation by a different alternative method of five aryl pyrrole derivatives is produced from the corresponding ketoximes, giving diverse five-membered N-heterocycles in satisfactory yields. For the first time in literature, the synthetic catalyst molecular sieves were described. The simplicity and high response yield of this procedure are its standout qualities. Additionally, spectroscopic techniques (FT-IR, 1H NMR, 13C NMR, elemental analysis) were used to confirm the structures of all synthesized compounds. FT-IR and NMR computations with B3LYP/6-311G** level by utilizing the G09 W package were performed to compare with observed data and evaluate the structural confirmation of novel pyrrole derivatives. Then, the lipophilic characterization and water solubility were computed to enlighten the physicochemical attitude. The ADMT properties were calculated to elucidate the possible bioavailability tendencies of the compounds and the adverse behaviour in terms of both medicinal and environmental. FMO analyses were also conducted to indicate/show the reactivity tendencies and possible regions. The molecular docking analyses of the optimized molecules were performed against Bovine Serum Albumin and Leukemia Inhibitory Factor. In conclusion, this study underscores the crucial role of green chemistry principles in developing novel synthetic methodologies, using environmentally benign catalysts like zeolite 3 angstrom. Green synthesis of substituted pyrroles via molecular sieves-catalyzed coupling was performed and characterized by spectroscopic tools. The DFT, lipophilicity, water solubility, molecular dockings, and ADMT computations were utilized to evaluate physicochemical and drug-likeness properties. imageÖğe Insight into the effect of Ca2+, Mg2+and Zn2+on serum albumin interaction of benzimidazole-type new isopropyl substituted N-heterocyclic carbene molecules(Elsevier Science Sa, 2024) Ustun, Elvan; Sahin, NeslihanN-heterocyclic carbenes are not only revolutionary catalysts in organic synthesis but also well-known anthelmintics, fungicides, antacids, and antibiotics. Serum albumin transports various substances in the body such as hormones, fatty acids, bilirubin, certain drugs, and is also crucial in the maintenance of health and bodily functions. For that reason, in this study five novel benzimidazole-type N-heterocyclic carbenes, 1- Isopropyl-3-benzyl-5,6-dimethylbenzimidazolium chloride (2a), 1- Isopropyl-3-(2-chlorobenzyl)-5,6-dimethylbenzimidazolium chloride (2b), 1-Isopropyl-3-(2-methylbenzyl)-5,6-dimethylbenzimidazolium chlo-ride (2c), 1-Isopropyl-3-(2,3,4,5,6-pentamethylbenzyl)-5,6-dimethylbenzimidazolium chloride (2d), 1-Isopropyl-3-naphthyl-5,6-dimethylbenzimidazolium chloride (2e) were gained in 74-85 % yields. The molecules were fully characterized 1H and 13C NMR, elemental analysis, UV-Vis spectroscopy, FT-IR, and DFT-and TDDFT-based in-silico methods. Additionally, Stern-Volmer methods with fluorescence spectroscopy were performed in order to analyze the BSA-binding properties of these molecules. BSA interactions of molecules were evaluated with specific concentrations of Ca2+, Mg2+ and Zn2+. The detailed interaction analyses were also surveyed by molecular docking methods against the BSA and DNA.Öğe Molecular docking and electronic transition analysis of novel [Re(bbim)(bpy)(CO)3]OTf complex as a CO-releasing molecule(Scientific Publ-India, 2019) Ustun, Elvan; Celebi, Mutlu Sonmez; Sahin, Neslihan; Dusunceli, Serpil Demir; Ozdemir, IsmailSynthesis of CO-releasing molecules that safely deposit/transport CO has attracted great attention after the discovery of therapeutic properties of carbon monoxide, which is known to be a toxic gas. Metal carbonyl complexes seem to be the most important alternative as CO-releasing molecules. Recent developments in computational chemistry make it possible to gain many information about the properties of complexes before being synthesized. On the other hand, molecular docking methods can also give valuable information about the interaction of the molecules with tissue. The metal carbonyl complexes that were synthesized as a CO-releaser interact primarily with blood proteins when they enter the tissue; therefore, the theoretical analysis of the interaction of complexes with blood proteins can give useful information. In this study, [Re(bbim)(bpy)(CO)(3)]OTf (bbim: benzylbenzimidazole; bpy: 2,2'-bipyridyl, OTf: SO3CF3) complex was synthesized, characterized, analyzed by DFT/TDDFT based calculation method and docked into human serum albumin.Öğe N-alkylbenzimidazole silver(I) complexes: Synthesis, biological evaluation and molecular docking study(Pergamon-Elsevier Science Ltd, 2024) Ari, Erkan; Sahin, Neslihan; Ustun, Elvan; Dundar, Muhammed; Karci, Huseyin; Ozdemir, Lknur; Koc, AhmetA series of N-alkylbenzimidazole silver(I) complexes were synthesized and fully characterized by FT-IR, Mass, 1H, 13C{1H} NMR spectroscopy, and elemental analysis. Synthesized N-alkylbenzimidazole silver(I) complexes were investigated for their antimicrobial activities against bacteria Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and the fungal strains Candida albicans and Candida glabrata. All the complexes (2a-f) showed higher antimicrobial activity against bacteria than fungi strains. In particular, complexes 2b and 2e showed comparable activity to Ampicillin against Escherichia coli. Also, all complexes showed better activity than Ampicillin against Pseudomonas aeruginosa. The complex 2e showed remarkable activity against Candida albicans (12.5 mu g/mL) and Candida glabrata (25 mu g/mL). The molecules that were first optimized by DFT-based calculation methods were also analyzed by molecular docking methods against DNA gyrase of E. Coli, CYP51 from Candida glabrata, and Penicillin Binding Protein-3.Öğe Physicochemical properties, molecular docking and global reactivity descriptors of manganese carbonyl complexes with imidazole ligands(Scientific Publ-India, 2019) Gungor, Gaye; Dasdan, Dolunay Sakar; Ustun, Elvan; Sahin, NeslihanIn this study, it was investigated that the solution behavior of two carbon monoxide releasing molecules; Mn(CO)(3)(bpy)(N-imidazole)]PF6 (1), [Mn(CO)(3)(bpy)(N-methylimidazole)]PF6 (2) which showed anticancer activity via zetasizer properties such as measuring particle size, electrophoretic mobility and zeta potential as a function of pH and determined the global reactivity descriptors and molecular docking poses via computational chemistry. The activities of molecules in the different pHs were checked by UV/Vis spectrophotometer.Öğe Silver(I) Complexes Based on Oxadiazole-Functionalized ?-Aminophosphonate: Synthesis, Structural Study, and Biological Activities(Mdpi, 2022) Hkiri, Shaima; Coskun, Kubra Acikalin; Ustun, Elvan; Samarat, Ali; Tutar, Yusuf; Sahin, Neslihan; Semeril, DavidTwo silver(I) complexes, bis{diethyl[(5-phenyl-1,3,4-oxadiazol-2-yl-kappa N-3:kappa N-4-amino) (4-trifluoromethylphenyl)methyl]phosphonate-(tetrafluoroborato-kappa F)}-di-silver(I) and tetrakis-{diethyl[(5-phenyl-1,3,4-oxadiazol-2-yl-kappa N-3-amino)(4-trifluoromethylphenyl)methyl]phosphonate} silver(I) tetrafluoroborate, were prepared starting from the diethyl[(5-phenyl-1,3,4-oxadiazol-2-yl-amino)(4-trifluoromethylphenyl)methyl]phosphonate (1) ligand and AgBF4 salt in Ag/ligand ratios of 1/1 and 1/4, respectively. The structure, stoichiometry, and geometry of the silver complexes were fully characterized by elemental analyses, infrared, single-crystal X-ray diffraction studies, multinuclear NMR, and mass spectroscopies. The binuclear complex ([Ag-2(1)(2)(BF4)(2)]; 2) crystallizes in the monoclinic asymmetric space group P2(1)/c and contains two silver atoms adopting a {AgN2F} planar trigonal geometry, which are simultaneously bridged by two oxadiazole rings of two ligands, while the mononuclear complex ([Ag(1)(4)]BF4; 3) crystallizes in the non-usual cubic space group Fd-3c in which the silver atom binds to four distinct electronically enriched nitrogen atoms of the oxadiazole ring, in a slightly distorted {AgN4} tetrahedral geometry. The alpha-aminophosphonate and the monomeric silver complex were evaluated in vitro against MCF-7 and PANC-1 cell lines. The silver complex is promising as a drug candidate for breast cancer and the pancreatic duct with half-maximal inhibitory concentration (IC50) values of 8.3 +/- 1.0 and 14.4 +/- 0.6 mu M, respectively. Additionally, the interactions of the ligand and the mononuclear complex with Vascular Endothelial Growth Factor Receptor-2 and DNA were evaluated by molecular docking methods.Öğe Synthesis, and Characterization and In-Silico Analysis Against SARS CoV-2 of Novel Benzimidazolium Salts(Univ Federal Mato Grosso Sul, Dept Quimica, 2022) Ustun, Elvan; Sahin, NeslihanN-heterocyclic carbene molecules are often used as the main scaffold in pharmaceutical chemistry, and one of the most important of these is benzimidazoles. Severe Acute Respiratory Syndrome Coronavirus Disease-2 is the cause of the ongoing pandemic, and a drug should be developed against this virus. Scientists have been investigated the antiviral effects of many not only known molecules but also new molecules. In this study, reactivity and anti-coronavirus disease properties of new benzimidazole derivative molecules were investigated by theoretical methods. Three new benzimidazole derivative molecules were synthesized and fully characterized by FT-IR, 1H NMR and, 13C{1H} NMR spectroscopies for this purpose. Density Functional Theory-based calculation methods were used for optimization and frontier orbitals analysis. Also, the interactions of the molecules were evaluated with coronavirus disease main protease, and severe acute respiratory syndrome coronavirus main peptidase and the results were compared with the results of well- known anti-viral drugs by molecular docking methods. According to the results, 1-allyl-3-(3-chlorobenzyl-5,6-dimethylbenzimidazolium chloride represent the best result against both main protease and main peptidase enzyme with -6.36 kcal/mol and -8.87 kcal/mol, respectively. Additionally, three of the molecules were give better binding results than the well-known anti-viral drugs. [Graphics] .Öğe Synthesis, Biological Activities, DFT Calculations, and Molecular Docking Studies of O-Methyl-Inositols(Wiley-V C H Verlag Gmbh, 2025) Aksu, Kadir; Ayvaz, Melek col; Celik, Omer Faruk; Serdaroglu, Goncagul; Ustun, Elvan; Kelebekli, LatifThe concise synthesis of O-methyl-d-inositol derivative and conduritol derivatives was obtained starting from p-benzoquinone. Spectroscopic methods have been performed for the characterization of newly synthesized compounds. Cyclitols are useful molecules with anticancer, antibiotic, antinutrient, and antileukemic activities. Inositol class molecules, known as the most important cyclitol derivatives, were examined in this study for their 1,1-diphenyl-2-picrylhydrazyl (DPPH) and nitric oxide radical scavenging and butyrylcholinesterase (BChE) and glycosidase inhibition activities. It was observed that compound 5, in particular, showed efficacy that competed with the standards in terms of both antioxidant activity and enzyme inhibitor potential. Additionally, compound 5 shows effective antimicrobial activity. The water-soluble characteristics and lipophilic properties of the compounds were also considered and discussed. Moreover, the quantum chemical analyses were performed in light of the DFT/B3LYP/6-311G** level computations to elucidate/compare the studied inositols' possible reactivity directions. Additionally, the interactions of the molecules were analyzed against acetylcholinesterase (AChE), peroxiredoxin 5, and DNA gyrase by molecular docking methods. Cholinesterase inhibitors have an important status as the most important drug group used in the treatment of Alzheimer's disease today. Considering the effects of inhibition of the alpha-glucosidase enzyme by inhibitors, such molecules can also be used as therapeutic components in the treatment of diabetes.Öğe Synthesis, characterization, and in silico analysis against SARS CoV-2 of novel benzimidazolium salts(Ovidius Univ Press, 2021) Ustun, Elvan; Sahin, NeslihanIn acute conditions, vaccines are very important, although they provide antibodies for fighting against COVID19 for a certain period. It is necessary to produce an anti-viral agent for a usual healing process against SARS CoV-2 which is responsible the pandemic we are living in. Many drugs with benzimidazole main scaffold are still used in a wide variety of treatment procedures. In this case, substituted benzimidazole structures could be good candidates for fighting against COVID-19. Theoretical calculation methods could be a key tool for overcome the difficulties of individual analyzing of each new structure. In this study, new benzimidazole structures were synthesized and characterized for in silico evaluation as anti-viral agent. The molecules were optimized and analyzed for reactivity with Koopmans Theorem. Also, molecular docking simulations were performed for SARS coronavirus main peptidase (PDB ID: 2GTB), COVID-19 main protease (PDB ID: 5R82), and papain-like protease of SARS CoV-2 (PDB ID: 6W9C) crystals.
