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    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, Zeynep
    A 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.
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    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, Fatümetüzzehra
    Thirteen 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.