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Öğe Preparation, DFT calculations, docking studies, antioxidant, and anticancer properties of new pyrazole and pyridine derivatives(Wiley, 2022) Zebbiche, Zineddine; Sekerci, Guldeniz; Boulebd, Houssem; Kucukbay, Fatumetuzzehra; Tekin, Suat; Tekin, Zehra; Kucukbay, HasanSeven novel pyrazole derivatives (4a-g) and four novel starting compounds incorporating substituted pyridine moieties were synthesized successfully. Cell viability assay for the tested compounds was performed, and the inhibitory concentrationlogarithmic 50 (LogIC(50)) values of the compounds were calculated after a 24-h treatment. Four of the examined compounds (3d, 3g, 4f, and 4g) showed comparable cytotoxic activity against CaCo-2 compared to the standard drug docetaxel at 0.1 and 1 mu M concentrations. Although the LogIC(50) of docetaxel was -0.678 mu M for CaCo-2 cells at 24 h, the LogIC(50) values of compounds were -0.794, -0.567, -0.657, and -0.498 respectively. Five of the compounds (2d, 2g, 3d, 3g and 4e) showed comparable cytotoxic activity against MCF-7 at 0.1 mu M concentration compared to docetaxel (p < 0.05). Docking studies revealed the compounds have a good affinity to the active site of the human topoisomerase II beta enzyme. The antioxidant capacities of all compounds were determined using both 1,1-diphenyl-2-picrylhydrazyl and metal chelation methods. Although the compounds did not show significant antioxidant activity, relatively effective are compounds 3c, 3d, and 3g, which are hydrazine derivatives with approximately 50% antioxidant activity of standard antioxidants at concentrations of 62.5 and 125 mu g/ml.Öğe Synthesis and anticancer properties of novel hydrazone derivatives incorporating pyridine and isatin moieties(Wiley-V C H Verlag Gmbh, 2021) Zebbiche, Zineddine; Tekin, Suat; Kucukbay, Hasan; Yuksel, Furkan; Boumoud, BoudjemaaNine novel hydrazone derivatives (4a-i) incorporating pyridine and isatin moieties were synthesized through one-pot, four-component heterocyclic condensation reactions. The structures of all new compounds (2a-e, 3a, 3c-e, and 4a-e) were identified by H-1 nuclear magnetic resonance (NMR), C-13 NMR, and Fourier-transform infrared spectroscopic techniques and elemental analysis. Cell viability assays for the tested hydrazone derivatives were performed and the log IC50 values of the compounds were calculated after a 24-h treatment. All hydrazide derivatives tested showed a promising antitumor activity against A-2780 cells as compared with the standard drug docetaxel with a log IC50 value of 0.2200 mu M (p < .05). Seven of the examined compounds (4b-e, 4g-i) showed high cytotoxic activity against A-2780 cells as compared with the standard drug docetaxel. Whereas the log IC50 of docetaxel was 0.2200 mu M for A-2780 cells at 24 h, the IC50 values of these compounds were -0.4987, -0.4044, -0.8138, -0.3868, -0.6954, -0.4751, and 0.1809 mu M, respectively. Three of the compounds, 4b, 4d, and 4i, showed high cytotoxic activity against MCF-7 cells as compared with docetaxel (p < .05). Whereas the log IC50 of docetaxel was 0.2400 mu M for MCF-7 cells at 24 h, the log IC50 values of compounds 4b, 4d, and 4i were -0.1293, -0.1700, and 0.2459 mu M, respectively.Öğe Synthesis, Cytotoxicity, Antioxidant Activity, DFT Calculations, and Docking Studies of New Pyridine-Malonate Derivatives as Potential Anticancer Agents(Taylor & Francis Ltd, 2023) Kadi, Ibtissem; Guldeniz, Sekerci; Boulebd, Houssem; Zebbiche, Zineddine; Tekin, Suat; Kucukbay, Fatumetuzzehra; Gonul, ZeynepA series of new pyridine-malonate derivatives were synthesized and fully characterized by 1HNMR, 13CNMR, FTIR, and elemental analysis. Their molecular geometry and chemical reactivity have been investigated using DFT calculations. The cytotoxicity of all synthesized compounds was assessed against two human cancer cell lines (MCF-7 and A-2780) using the MTT assay. Among them, compounds 2a, 2c, 2e, and 2g showed comparable or more potent cytotoxicity toward the MCF-7 cells than the reference drug docetaxel (IC50 = 0.34-0.47 vs. 0.50 mu M). In contrast, only compound 2g showed more potent cytotoxicity against the A-2780 cell line compared to the standard (IC50 = 0.36 vs. 0.42 mu M). The docking study revealed a good affinity for the active site of the human topoisomerase-II beta enzyme, which may explain the promising cytotoxicity of these classes of molecules. The radical scavenging activity of the respective compounds was studied using DPPH radical scavenging assay and it was found that most of the compounds are moderate DPPH radical scavengers compared to the standard drugs BHA and BHT.Öğe Synthesis, in vitro, and in silico studies of novel poly-heterocyclic compounds bearing pyridine and furan moieties as potential anticancer agents(Elsevier, 2023) Kadi, Ibtissem; Sekerci, Güldeniz; Boulebd, Houssem; Zebbiche, Zineddine; Tekin, Suat; Kucukbay, Hasan; Kucukbay, FatümetüzzehraThirteen novel poly-heterocyclic compounds containing pyridine and furan moieties were synthesized and fully characterized by H-1 NMR, 1(3)C NMR, FTIR, and elemental analysis. The optimized geometry of the most stable conformation of the synthesized compounds was determined at the DFT/B3LYP level of theory. Frontier molecular orbitals, molecular electrostatic potential, and atoms in molecules analysis were performed to better understand the electronic properties, reactivity, and intermolecular interactions. The cytotoxicity of all compounds was assessed In vitro against MCF-7 and A-2780 cell lines using the MTT assay. Among them, compounds 2c, 3c, 3d, 4a, and 4c at 0.1 mu M concentration showed more potent cytotoxicity against the MCF-7 cells than the reference drug docetaxel. On the other hand, compounds 2c, 3a, 3c, and 4c are more cytotoxic against the A-2780 cell line compared to the standard at the same concentration. The docking studies revealed an excellent affinity for the active site of the human topoisomeraseII ss enzyme, which may explain the promising cytotoxicity of these classes of molecules. The in silico evaluation of ADMET parameters indicated good pharmacokinetic properties of all the investigated compounds. (c) 2022 Elsevier B.V. All rights reserved.
