Synthesis, molecular docking, and preliminary cytotoxicity study of some novel 2-(naphthalen-1-yl)-methylimidazo[2,1-b][1,3,4]thiadiazoles

•Synthesized a series of 28 compounds with various substitution on imidazo[2,1-b] [1,3,4]thiadiazoles.•The compounds evaluated towards murine leukemia L1210 cells, human T-lymphocyte CEM cells and cervix carcinoma HeLa cells.•Compound 5g, 6g 7a-c, 7e, and 8e exhibited as potent cytotoxins.•Docking studies showed that compound 5g binds within the active sites of 1m17 (EGFR) protein.•Presence of formyl group at 5th position on imidazo[2,1-b][1,3,4]thiadiazole fused ring exhibited better stable compounds by molecular dynamics simulation study. 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, and human T-lymphocyte CEM cell lines. The preliminary study showed that compounds 5g, 6g, 7a-c, 7e, and 8e were more potent among the tested compounds. The pharmacokinetic properties of all compounds were then investigated with FAF-Drugs, a tool for prediction of ADME and toxicity. Finally, in order to support in vitro studies, molecular docking studies were performed by using AutoDock Vina with a Lamarckian genetic algorithm to determine whether or not the synthesized compounds could be used as inhibitors for the protein structure 1m17 (EGFR). The docking scores of many compounds were found to be higher than [6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynyl phenyl)amine, an inhibitor of the 1m17 EGFR receptor. Among the selected compounds 7b, 7c, 7e, 7f, 7g, and 8g showed better stability in the molecular dynamics simulation study.