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Öğe A combined experimental and theoretical approach effect of a benzimidazolium salt as a new corrosion inhibitor on mild steel in HCl solution(Springer Heidelberg, 2023) Akkoc, Senem; Ozkir, Demet; Basaran, Eyup; Kaya, Savas; Berisha, AvniIt is a study in which the inhibitor effect of a synthesized benzimidazole derivative organic compound on the corrosion behavior of mild steel in hydrochloric acid solution is examined both experimentally by electrochemical methods and theoretical approaches such as density function theory and simulation studies. Electrochemical experiments were performed with three different methods such as electrochemical impedance spectroscopy (EIS), linear polarization resistance (LPR), and potentiodynamic polarization for a short immersion time (1 h). It was observed that the benzimidazole-derived synthesized inhibitor, which was prepared in four different concentrations, inhibited the corrosion of mild steel in 1.0 M HCl solution very highly with the experimental method. In particular, the inhibition efficiency was over 90% at the two highest concentrations (1.0 x 10(-4) M and 5.0 x 10(-4) M). The theoretical quantum mechanical calculations also confirm the surface adsorption tendency of the molecule whose inhibitory property is examined and provide a clearer understanding of the inhibition process from a molecular perspective.Öğe Antiproliferative activity and molecular docking studies of new 4-oxothiazolidin-5-ylidene acetate derivatives containing guanylhydrazone moiety(Elsevier, 2022) Al-Janabi, Ihab Adnan Salman; Yavuz, Sevtap Caglar; Kopru, Semiha; Tapera, Michael; Kekecmuhammed, Huseyin; Akkoc, Senem; Tuzun, BurakA new series of 4-oxothiazolidin-5-ylidene acetates ( 1-16 ) containing guanylhydrazone moiety were designed and synthesized by using dimethyl acetylenedicarboxylate (DMAD) as a Michael acceptor. The structure of synthesized compounds was characterized by various spectral techniques including FTIR, H-1 NMR, C-13 NMR and elemental analysis. Synthesized compounds were evaluated for their antiproliferative activity against two human cancer cell lines, A549 (human lung carcinoma cell line) and MDA-MB-231 (human breast adenocarcinoma cell line). Some of these compounds exhibit good antiproliferative activity in both cell lines. For example, compounds 1, 4, 9, 10, 12 and 15 . Particularly, compounds 1, 9 and 10 showed the most potent activity against MDA-MB-231 cells with IC50 10.01, 7.72 and 9.61 mu M respectively which is comparable to that of standard drug cisplatin and ploxal-S. Additionally, compounds that exhibited good activity were further investigated for their cytotoxicity against human healthy cell line (Wl-38). It was deduced from the MTT results that these compounds (1, 4, 9, 10 and 12), which have toxic effects on cancer cells, showed selectivity on healthy cells. Furthermore, molecular docking studies reviewed the interaction between the most active compound 9 to Caspase 9 protein of breast cancer and human lung cancer cells protein. (c) 2022 Elsevier B.V. All rights reserved.Öğe Combined experimental and theoretical analyses on design, synthesis, characterization, and in vitro cytotoxic activity evaluation of some novel imino derivatives containing pyrazolone ring(Elsevier, 2022) Basaran, Eyup; Cakmak, Resit; Akkoc, Senem; Kaya, SavasIn this research, some novel Schiff base derivatives 10-18 were synthesized for the first time, character-ized, and tested for their anticancer activities. Spectroscopic characterization of the synthesized molecules 1-18 was carried out by using elemental analysis (C, H, N, S), FT-IR, HRMS, H-1 -and( 13 )C-NMR and DEPT -135 spectroscopic techniques. The antiproliferative activity studies of all newly synthesized compounds were tested against different human cancer cell lines, including colon and liver, using an MTT assay for 48 h. Under specified experimental conditions, three molecules (13-15) demonstrated higher cytotoxic ac-tivity than other molecules (1-12, 16-18) toward human epithelial colon colorectal cancer cell line (DLD-1) with IC(50 )values of 67.88, 56.53, and 48.70 mu M, respectively. Besides, two different molecules (8 and 17) were found to have more toxic effects than molecules (1-7, 9-16, 18) against human liver epithelial hepatocellular carcinoma cell line (HepG2) with IC50 values of 65.72 and 54.84 mu M, respectively. The se-lectivity of these compounds, which show high activity, was also tested on a healthy human cell line (Wl-38). Compounds (1-18) were docked against target proteins (PDB ID: 5ETY and 6V9C) representing DLD-1 and HepG2 cell lines. (C) 2022 Elsevier B.V. All rights reserved.Öğe In Silico and In Vitro Antiproliferative Activity Assessment of New Schiff Bases(Wiley-V C H Verlag Gmbh, 2022) Kokbudak, Zulbiye; Akkoc, Senem; Karatas, Halis; Tuzun, Burak; Aslan, GuezinIn this study, a series of new Schiff bases, based on a pyrimidine core, were synthesized in two steps. The structures of these newly synthesized Schiff bases were completely characterized. The presence of characteristic -N=CH proton peaks proving the formation of imine supports the structures of the compounds. The cytotoxic activity studies were done towards human cancer cell lines. The results show that the related molecules had antiproliferative activity on cancerous cells. To compare the chemical and biological activities of pyrimidine derivatives were performed using Gaussian software and Maestro Molecular modeling platform by Schrodinger, respectively. Afterwards, ADME/T analysis was performed to examine the possibility of pyrimidine derivatives being drugs.Öğe Investigation of structural, spectral, electronic, and biological properties of 1,3-disubstituted benzimidazole derivatives(Elsevier, 2020) Akkoc, Senem; Tuzun, Burak; Ilhan, Ilhan Ozer; Akkurt, MehmetThis article reports studies on benzimidazole based heterocyclic compounds (S3 -S5). X-ray diffraction technique was applied to study the structure of (C23H19N4O2)(+).Br-.H2O, namely 1-[(2-cyanophenyl) methyl]-3-[2-(4-nitrophenyl)ethyl]-1H-benzimidazol-3-ium bromide monohydrate (S3). The molecules are linked by C-H/Br hydrogen bonds in the crystal and there are pi-pi stacking interactions between the centroids of the benzene ring in the benzimidazole nucleus. The theoretical, and chemical data of S3-S5 were compared with experimental calculations via NMR, IR, and UV-Vis spectra of the molecules. Afterwards, the biological activities of the molecules were compared against colon cancer antigen pro-teins, ID 2HQ6, and a breast cancer protein, which is a crystal structure of a dimeric caspase-9, ID 2AR9. Experimental and theoretical studies have shown that the biological activity of the molecule S5 is higher than that of other molecules. (C) 2020 Elsevier B.V. All rights reserved.Öğe Synthesis, Molecular Docking and Antiproliferative Activity Studies of a Thiazole-Based Compound Linked to Hydrazone Moiety(Wiley-V C H Verlag Gmbh, 2022) Kekecmuhammed, Huseyin; Tapera, Michael; Tuzun, Burak; Akkoc, Senem; Zorlu, Yunus; Saripinar, Emin(A new 4-oxothiazolidin-2-ylidene derivative bearing hydrazone moiety was synthesized via Michael addition between the reaction of 4-(4-nitrophenyl)-3-thiosemicarbazide and dimethyl acetylenedicarboxylate (DMAD). The structure of synthesized compound was elucidated using various spectral techniques such as FTIR, UV-spec, H-1 NMR and C-13 NMR. The structure of the related compound was confirmed by single-crystal X-ray analysis. Antiproliferative activity of the synthesized compound was evaluated in two human cancer cell lines, HepG2 (liver hepatocellular carcinoma cell line) and DLD-1 (human colon cancer cell line). In addition, molecular docking of synthesized compound was investigated to give an insight of its activity against Epidermal Growth Factor Receptor tyrosine kinase domain proteins (EGFR) (lung cancer) (PDB ID: 1 M17), deleted in Liver Cancer 2 proteins (DLC2) (liver cancer) (PDB ID: 2H80), and MLK4 kinase proteins (colon cancer) (PDB ID: 4UYA) were investigated. Furthermore, the ability of the molecule to be a drug was examined by ADME/T analysis.)
