Synthesis, molecular docking, and preliminary cytotoxicity study of some novel 2-(naphthalen-1-yl)-methylimidazo[2,1-b][1,3,4]thiadiazoles
نویسندگان
چکیده
A series of 2-(naphthalen-1-yl)-methyl-6-arylimidazo[2,1-b][1,3,4]thiadiazole derivatives was prepared and studied for cytotoxicity against murine leukemia L1210, human cervix carcinoma HeLa, T-lymphocyte CEM cell lines. The preliminary study showed that compounds 5g, 6g, 7a-c, 7e, 8e were more potent among the tested compounds. pharmacokinetic properties all then investigated with FAF-Drugs, a tool prediction ADME toxicity. Finally, in order to support vitro studies, molecular docking studies performed by using AutoDock Vina Lamarckian genetic algorithm determine whether or not synthesized could be used as inhibitors protein structure 1m17 (EGFR). scores many found higher than [6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynyl phenyl)amine, an inhibitor EGFR receptor. Among selected 7b, 7c, 7f, 7g, 8g better stability dynamics simulation study.
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ژورنال
عنوان ژورنال: Journal of Molecular Structure
سال: 2021
ISSN: ['0022-2860', '1872-8014']
DOI: https://doi.org/10.1016/j.molstruc.2021.130174