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Öğe Ethyl 2-(9-methylsulfonyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetate(BLACKWELL PUBLISHING, 2007) Ozbey, Suheyla; Karayel, Arzu; Yilmaz, Ayhan; Uludag, NesimiThe title compound, C17H19NO5S, crystallizes with two molecules per asymmetric unit; these do not exhibit the same pattern of hydrogen bonds. The indole part of the carbazole skeleton is almost planar, while the cyclohexenone ring is twisted.Öğe Novel Benzimidazole-Oxadiazole Derivatives as Anticancer Agents with VEGFR2 Inhibitory Activity: Design, Synthesis, In Vitro Anticancer Evaluation, and In Silico Studies(Amer Chemical Soc, 2025) Cevik, Ulviye Acar; Celik, Ismail; Gorgulu, Sennur; Inan, Zeynep Deniz Sahin; Bostanci, Hayrani Eren; Karayel, Arzu; Ozkay, YusufThe aim of this research is the synthesis of benzimidazole-1,3,4-oxadiazole derivatives that could be potential anticancer leads inhibiting VEGFR2. The compounds were evaluated for their cytotoxicity against cancer cell lines PANC-1, MCF-7, and A549 using the MTT assay. Two different normal cell lines (hTERT-HPNE and CCD-19Lu) were used to calculate the selectivity indices of the compounds. Compound 4r showed the highest anticancer activities, with IC50 = 5.5, 0.3, and 0.5 mu M against the PANC-1, A549, and MCF-7 cell lines, respectively. Also, compounds 4r and 4s were further evaluated for their inhibitory activity against VEGFR2. VGFRA immunolocalizations of compounds 4r and 4s were visualized by the VEGFA immunofluorescent staining method. Molecular docking studies have proven that, as in sorafenib, compounds 4r and 4s show hydrogen bond formation with Asp1046 and Cys919 and hydrophobic interactions with other active site amino acids. Molecular dynamics simulations were carried out for compounds 4r and 4s to examine the stability and behavior of the protein-ligand complex obtained from molecular docking under in silico physiological conditions. An in silico ADME investigation was undertaken to confirm the druglikeness of the synthesized compounds. Furthermore, the stable geometries of the ligands were determined through the application of density functional theory (DFT). The optimized geometries were confirmed to correspond to true minima, as no imaginary frequencies were observed in the vibration frequency survey. The rotations of the thio and benzimidazole groups with respect to the 1,3,4-oxadiazole rings are 180 deg, and the molecules are planar.Öğe Synthesis, antibacterial, anti-urease, DFT and molecular docking studies of novel bis-1,3,4-thiadiazoles(Elsevier, 2025) Kaya, Betul; Cevik, Ulviye Acar; Behcet, Mustafa; Karayel, Arzu; Daoud, Nour El-Huda; Bostanci, Hayrani Eren; Kaplancikli, Zafer AsimA series of 2-substitutedamino-1,3,4-thiadiazoles (4a-4j) were synthesized starting from various isothiocyanate derivatives. The newly synthesized compounds were characterized by H-1 NMR, C-13 NMR, and elemental analysis. All compounds were tested for antibacterial activity against Proteus vulgaris (ATCC 7829) via the microbroth dilution technique. Among them, compound 4h emerged as the most potent antibacterial agent with MIC value of 4.1 mu M. All synthetic compounds were additionally evaluated for their urease inhibitory activity and exhibited good inhibitory potential against urease with IC50 values in the range of 1.732 +/- 0.186 - 3.786 +/- 0.300 mu M as compared to the standard thiourea (IC50 = 11.008 +/- 0.932 mu M). Compounds 4d, 4h and 4i showed significant inhibitory effects with IC50 values of 1.981 +/- 0.265, 1.732 +/- 0.186 and 1.937 +/- 0.173 mu M, respectively. In silico molecular docking study showed the critical interactions of compound 4h with the active site of the urease. According to DFT, compounds 4j and 4d (with low Delta E=4.536 eV and 4.629 eV values, respectively) are more chemically reactive than the other molecules, in which consistent with their inhibitory potentials against the urease enzyme. Molecular Dynamics simulations also were performed to assess the energetic features of the urease in complex with compound 4h. Furthermore, the predicted ADMET characteristics of the compound 4h was calculated using QikProp to gain insights into its pharmacokinetic properties. These newly identified inhibitors of the urease enzyme can serve as leads for further antibacterial drug research and development.Öğe Synthesis, DFT Calculations, In Silico Studies, and Antimicrobial Evaluation of Benzimidazole-Thiadiazole Derivatives(Amer Chemical Soc, 2024) Isik, Aysen; Acar Cevik, Ulviye; Karayel, Arzu; Ahmad, Iqrar; Patel, Harun; Celik, Ismail; Gul, Ulkuye DuduIn this study, a series of new benzimidazole-thiadiazole hybrids were synthesized, and the synthesized compounds were screened for their antimicrobial activities against eight species of pathogenic bacteria and three fungal species. Azithromycin, voriconazole, and fluconazole were used as reference drugs in the mtt assay. Among them, compounds 5f and 5h showed potent antifungal activity against C. albicans with a MIC of 3.90 mu g/mL. Further, the results of the antimicrobial assay for compounds 5a, 5b, 5f, and 5h proved to be potent against E. faecalis (ATCC 2942) on the basis of an acceptable MIC value of 3.90 mu g/mL. The cytotoxic effects of compounds that are effective as a result of their antimicrobial activity on healthy mouse fibroblast cells (L929) were evaluated. According to HOMO-LUMO analysis, compound 5h (with the lower Delta E = 3.417 eV) is chemically more reactive than the other molecules, which is compatible with the highest antibacterial and antifungal activity results. A molecular docking study was performed to understand their binding modes within the sterol 14-alpha demethylase active site and to interpret their promising fungal inhibitory activities. Molecular dynamics (MD) simulations of the most potent compounds 5f and 5h were found to be quite stable in the active site of the 14-alpha demethylase (5TZ1) protein.
