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    Benzimidazole-hydrazone derivatives: Synthesis, in vitro anticancer, antimicrobial, antioxidant activities, in silico DFT and ADMET studies
    (Elsevier, 14.08.2022) Işık, Ayşen; Çevik, Ulviye Acar; Çelik, İsmail; Bostancı, Hayrani Eren; Karayel, Arzu; Gündoğdu, Gülsüm; İnce, Ufuk; Koçak, Ahmet; Özkay, Yusuf; Kaplancıklı, Zafer Asım
    Based on the biologically active heterocycle compounds, a series of new benzimidazole-hydrazone deriva- tives ( 3a-3j ) were synthesized, starting from 4-(6-chloro-1 H -benzimidazol-2-yl) benzohydrazide. The syn- thesized compounds were characterized by 1 H NMR, 13 C NMR, and HRMS spectroscopic methods. The synthesized compounds were preliminarily evaluated for their in vitro antimicrobial, anticancer and an- tioxidant activity. The antimicrobial activity was checked against S. aureus ATCC 29213, E. coli ATCC 25922, and C. albicans ATCC 10231 by micro-dilution method. The findings exhibited that the compounds pos- sessed moderate antimicrobial potential. The compounds were also checked for their in vitro anticancer activities against HT-29 (colorectal cancer cell line) using the MTT assay. It was observed that all the compounds 3a-3j showed weak antiproliferative activity against HT-29 cells. The compounds were also analyzed for their antioxidant capacity by Tas & Tos activity. The compound 3d showed a high anti- oxidative effect with 30.81 μmol H O 2 2 Equiv./L value. The lowest energy state of compound 3d was real- ized in DMSO medium by using the B3LYP method at 6–311G (d,p) level, the optimized geometry of it is about 0.50 and 17 kcal/ mol more stable than in other solvents and the gas phase, respectively. The lower E = 3.563 eV indicates the higher reactivity of compound 3d , this is compatible with biological experi- mental data and shows high antioxidant property of the compound. In silico ADMET studies of compound 3d were performed. Indexing of the X-ray powder diffraction pattern was performed for compound 3a .
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    Design and Synthesis of Imidazole Derivatives as Anticancer Agents and Potential Aromatase Inhibitors
    (Sivas Cumhuriyet Üniversitesi, 2022) Bostancı, Hayrani Eren; Çevik, Ulviye Acar
    In this study, imidazole derivative compounds were synthesized using the Debus-Radziszewski method. The chemical structures of the compounds were characterized by spectroscopic methods. The effects of target compounds on MCF7 (CRL-3435) were examined and their IC50 values and percent viability were calculated. In addition, the cytotoxic effects on the L929 (CCL-1) normal cell line were evaluated in order to determine the selectivities of the compounds. Then, the inhibition values of aromatase enzyme of the compounds were calculated and compared to the reference compound. When the results were examined, it was observed that Compound la caused the death of breast cancer cells, although not as much as cisplatin, but did not harm healthy cells. In this respect, it was determined that compound Ia has a promising anticancer effect as an aromatase inhibitor.
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    Design, synthesis and molecular docking studies of novel benzimidazole-1,3,4-oxadiazole hybrids for their carbonic anhydrase inhibitory and antioxidant effects
    (Medicinal Chemistry Research, 08.08.2022) Küçükoğlu, Kaan; Çevik, Ulviye Acar; Nadaroğlu, Hayrunnisa; Çelik, İsmail; Işık, Ayşen; Bostancı, Hayrani Eren; Özkay, Yusuf; Kaplancıklı, Zafer Asım
    In this study, eleven new compounds with a series of benzimidazole-1,3,4-oxadiazole derivatives structures were synthesized and evaluated for their human (h) carbonic anhydrase inhibitory activities against two isoforms hCA I, hCA II, and antioxidant activity. The synthesized compounds were fully characterized by spectral analysis methods such as HNMR, 13 = 2.26 µM) for hCA I, the most potent compound 4a was with the IC C-NMR, and HRMS. Compared to acetazolamide (IC 50 50 = 1.989 µM) than that of acetazolamide in these series. Among all the compounds, 4a (1.826 µM), 4d (1.502 µM), and 4g (1.886 µM) are the most active hybrids against carbonic hCA II. Considering that compound 4a containing 4-bromophenyl structure is effective on both hCA I and hCA II, it can be considered as a promising structure for the development of effective candidates with potent CA inhibitory activities. TAS assay was used to evaluate the antioxidant activities of synthesized compounds. The synthesized compound was analyzed for their in vitro cytotoxic activity on the L929 cell line by using MTT assay. In the last step of this study, molecular docking studies were performed in order to compare the biological activities of the most active molecules against the enzymes of hCAI and hCA II. value of 1.322 µM and compound 4d is the other molecule with a greater IC 50 value (IC 50 1
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    Synthesis, and docking studies of novel tetrazole S-alkyl derivatives as antimicrobial agents
    (Taylor & Francis, 01.09.2022) Çevik, Ulviye Acar; Çelik, İsmail; Işık, Ayşen; Gül, Ülküye Dudu; Bayazıt, Gizem; Bostancı, Hayrani Eren; Özkay, Yusuf; Kaplancıklı, Zafer Asım
    A series of novel tetrazole-S-alkyl-piperazine derivatives were synthesized and evaluated for their antifungal activity against C. albicans (ATCC 24433), C. krusei (ATCC 6258) and C. parapsilosis (ATCC 22019) and antibacterial activity against E. coli (ATCC 25922), S. marcescens (ATCC 8100), K. pneumoniae (ATCC 13883), P. aeruginosa (ATCC 27853), E. faecalis (ATCC 2942), B. subtilis (ATCC), S. aureus (ATCC 29213), S. epidermidis (ATCC 12228). Among the synthesized compounds, 1-(4cycylohexylpiperazin-1-yl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethan-1-one (2b) (MIC ¼ 7.81 mg/mL) and 1-(4-(4-chlorobenzyl)piperazin-1-yl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethan-1-one (2f) (MIC ¼ 3.90 mg/mL) displayed significant antifungal activity and compared to reference drugs voriconazole and fluconazole. Besides, compound 2b has showed also higher antibacterial activity against E. faecalis (ATCC 2942) as a reference drug azithromycin, with a MIC value of 3.90 mg/mL, and compound 2d was found to be effective against S. epidermidis (ATCC 12228) as the same reference drug, with a MIC value of 7.81 mg/mL. All the derivatives were efficiently synthesized by a twostep process. The structure of the newly synthesized compounds was elucidated by their 13 C NMR, LC-MS/MS, and elemental analysis. In this study, the detailed synthesis, spectroscopic and biological evaluation data are reported. Molecular docking studies of all compounds were performed with the sterol 14-alpha demethylase enzyme of C. albicans, the target enzyme of azole antifungal drugs. 1 HNMR,
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    Synthesis, Characterization, Antioxidant, and Anticancer Studies of Benzimidazole-Thiadiazole Derivatives
    (Bilecik Şeyh Edebali Üniversitesi, 2022) Bostancı, Hayrani Eren; Çevik, Ulviye Acar
    In our study, some benzimidazole-thiadiazole derivative compounds were designed to develop new anticancer drugs, and their structures were proven by 1H-NMR, 13C-NMR, and elemental analysis spectral data. The cytotoxic activities of the compounds were evaluated by comparing the reference compound fluorouracil using the MTT method on the HT29 cell line. In addition, the cytotoxic effect of the compounds against the L929 (healthy mouse fibroblast cell) cell line was evaluated in order to determine the selectivity of the compounds. When the IC50 values of the compounds are examined, the structure of 5-(2-(2,6-dimethoxyphenyl)-1H-benz
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    Synthesis, Molecular Docking, Dynamics, Quantum-Chemical Computation, and Antimicrobial Activity Studies of Some New Benzimidazole?Thiadiazole Hybrids
    (ACS, 09.11.2022) Çelik, İsmail; Çevik, Ulviye Acar; Karayel, Arzu; Işık, Ayşen; Kayış, Uğur; Gül, Ülküye Dudu; Bostancı, Hayrani Eren; Konca, Süheyl Furkan; Özkay, Yusuf; Kaplancıklı, Zafer Asım
    In this study, some new compounds, which are 2aminothiadiazole derivatives linked by a phenyl bridge to the 2position of the benzimidazole ring, were designed and synthesized as antimicrobial agents. The structures of the compounds were elucidated by 1 H and 13 C NMR spectroscopy, high-resolution mass spectrometry, and elemental analysis. The antifungal activities of the synthesized compounds were tested on Candida albicans, Candida krusei, Candida glabrata, and Candida parapsilosis. Compound 5f is more active against C. albicans and C. glabrata than standard fluconazole and varicanazole. Compounds were also evaluated for their counteracting activity against Gram-positive Escherichia coli, Serratia marcescens, Klebsiella pneumoniae, and Pseudomonas aeruginosa and Gram-negative Enterococcus faecalis, Bacillus subtilis, and Staphylococcus aureus. Compounds 5c and 5h had minimum inhibitory concentrations against E. faecalis close to that of the standard azithromycin. Molecular docking studies were performed against Candida species’ 14-α demethylase enzyme. 5f was the most active compound against Candida species, which gave the highest docking interaction energy. The stabilities of compounds 5c and 5f with CYP51 were tested using 100 ns molecular dynamics simulations. According to the theoretical ADME calculations, the profiles of the compounds are suitable in terms of limiting rules. HOMO−LUMO analysis showed that 5h is chemically more reactive (represented with the lower ΔE = 3.432 eV) than the other molecules, which is compatible with the highest antibacterial activity result.