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    Antimicrobial and antiproliferative activity studies of some new quinoline-3-carbaldehyde hydrazone derivatives
    (Academic Press Inc Elsevier Science, 2020) Puskullu, Mustafa Orhan; Celik, Ismail; Erol, Meryem; Fatullayev, Hanifa; Uzunhisarcikli, Ebru; Kuyucuklu, Gulcan
    In this study, a total of 22 piece quinoline-3-carbaldehyde hydrazone derivative compounds were designed and synthesized, 2 of which were not original, their antimicrobial activities were determined with microdilution method and their in vitro cytotoxic effect was investigated in MCF-7 and A549 cells by MTT assay. When the activity results are examined, although the antimicrobial effects of quinoline derivatives, in general, are weaker than standard drugs; 3q5 and 3q6 against MRSA showed promising activity with MIC:16 mu g/ml compared to reference drugs. Compounds generally showed weaker cytotoxic activity on the A549 and MCF-7 cell line. 3q12, 3q17 and 3q22 at 100 mu M reduced cell viability to 59.28%, 76.24% and 72.92% on A549 cells, respectively. Compound 3q6, one of the most effective compounds against MRSA, formed a 2.10 angstrom long hydrogen bond between the quinoline nitrogen and ARG132 in the DNA topoisomerase IV active site (PDB: 3FV5). Theoretical ADME profiles of all compounds comply with Lipinski and other limiting rules. In addition, MEP analysis of 3q6, geometric optimization and molecular reactivity analysis were calculated with the 6-311G (d,p) base set DFT/ B3LYP theory, and Delta E = ELUMO-EHOMO, which is a measure of the stable structure of the molecule, was cal-culated as 0.13377 for 3q6 and had the most stable electronic structure among all compounds.
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    In VitroandIn SilicoStudies of Quinoline-2-Carbaldehyde Hydrazone Derivatives as Potent Antimicrobial Agents
    (Taylor & Francis Ltd, 2022) Celik, Ismail; Erol, Meryem; Puskullu, Mustafa Orhan; Uzunhisarcikli, Ebru; Ince, Ufuk; Kuyucuklu, Gulcan; Suzen, Sibel
    We previously synthesized a series of quinoline-2-carbaldehyde hydrazone derivatives and evaluated their antioxidant activities. In this study, the antimicrobial activities of these quinoline-2-carbaldehyde hydrazone derivatives were evaluated antimicrobial activity by the microdilution method, and there cytotoxic effect was investigated in MCF-7 and A549 cells by MTT assay. When the activity results were examined, although the antimicrobial activity of quinoline derivatives were equal or better than standard drugs in general, compound4(2 mu g/mL) and8(1 mu g/mL) againstE. faecalisand5(8 mu g/mL) againstP. aeruginosaare the most effective derivatives of the series. Besides, disk diffusion test was applied to these three compounds, and significant zone formation was observed at8(7 mm) compared to vancomycin (9 mm). Compounds showed no antiproliferative in A549 and MCF-7 cell lines, and compound4, 5,and8, which showed the most effective antimicrobial activity, were examined in healthy cells (Beas-2b) and no effect on cell viability was found. To understand the mechanism of this action of these compounds againstE. faecalis, molecular docking studies were performed on 15 different proteins, and it was concluded that the compounds interacted with FabH and not enough with other protein structures. The theoretical ADME profiles of compounds comply with Lipinski and other limiting rules. Also, some theoretical quantum parameters (HOMO-LUMO) of compounds, and both MEP analysis and geometric optimization analysis of8were calculated with 6-311 G (d,p) base set and DFT/B3LYP theory, and the results were shown.
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    Synthesis, Molecular Docking, and DFT Studies of Some New 2,5-Disubstituted Benzoxazoles as Potential Antimicrobial and Cytotoxic Agents
    (Taylor & Francis Ltd, 2022) Erol, Meryem; Celik, Ismail; Uzunhisarcikli, Ebru; Kuyucuklu, Gulcan
    In this study, a total of 17 piece 2,5-disubstituted benzoxazole derivatives were synthesized, 2 of which were not original, their antimicrobial activities were determined using microdilution method and theirin vitrocytotoxic activities were investigated on MCF-7 and A549 cells by MTT test. When the activity results are examined, although the antibacterial effects of benzoxazole derivatives are weaker than standard drugs;3N13and3N19againstCandida albicansisolate showed the closest activity to fluconazole with MIC: 16 mu g/ml. The cytotoxicity test was measured at a concentration of 100 mu M and a 24-h incubation period. The results showed that the compounds had weak activities against two cell lines. Molecular docking studies of synthesized compounds were performed on sterol 14 alpha-demethylase protein (CYP51) and protein-ligand interactions of3N13, the most effective derivative againstC. albicansisolate, were showed (PDB: 5TZ1). Estimated ADME profiles of compounds were calculated and also3N13's were calculated HUMO-LUMO energies, molecular electrostatic potential analysis, and geometric optimization parameters with 6-311 G+ (d,p) base set using DFT/B3LYP theory, and the results were displayed.