Molecular docking , Synthesis and ADME Studies of New Pyrazoline Derivatives as Potential Anticancer Agents.
نویسندگان
چکیده
ABSTRACT Cancer is a significant worldwide public health issue.The adverse effects of anticancer chemotherapies still compromise the quality life patients .To identify new potential targeted agents, series pyrazoline derivatives were synthesized and evaluated for on A549 (human lung adenocarcenoma cell line). The by incorporating pharmacophore into nabumetone moiety as starting molecule chalcone intermediate products. In silico evaluation methods done before synthesis through .molecular docking via genetic optimization ligand (GOLD) Suite software with EGFR tyrosine kinase exhibited inhibition activities compared erlotinb reference drug due to their hydrogen bonding interaction key amino acids these results are compatible experimental findings . Compound structures confirmed 1H-NMR , some physicochemical properties infrared spectroscopy An in vitro assay demonstrated that final compounds (P1,P2,P3 P4) exerted potent moderate cytotoxic activity micromolar range an IC50 values (15.409µM, 7.24µM, 27.05µM, 22.45µM) respectively when erlotinib (IC50 =25.23µM) while (P5&P6) show weak Pharmacokinetic predicted using ADME Evaluations showed all have high oral bioavailability good GI absorption.
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ژورنال
عنوان ژورنال: Egyptian Journal of Chemistry
سال: 2021
ISSN: ['0449-2285', '2357-0245']
DOI: https://doi.org/10.21608/ejchem.2021.64042.3377