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The present research work explains the potential of novel substituted thiazole derivatives as anticancer agents along with molecular docking, DFT, ADMET, drug-likeness, and dynamics by simple chemical reaction. The synthesized derivatives were assessed against overexpressed wild-type EGFR (DU145) prostate,(MCF7) breast,(A549) lung, and L858R/T790M mutant EGFR (H1975) lung cancer cells. The compounds 4b and 4c showed good anticancer activity. The biological evaluation has been supported by computational studies such as simulation study, density functional study, and pharmacokinetic prediction.