Synthesis, DFT computations, molecular docking studies and anticancer activity of 2-(4-fluorophenyl)-3-(5-methylisoxazol-3-yl)thiazolidin-4-one

A hybrid molecule of isoxazole and thiazolidine-4-one, 2-(4-fluorophenyl)-3-(5-methylisoxazol-3-yl)thiazolidin-4-one (3) was synthesized and characterized unambiguously using 1HNMR, 2D NMR, 13CNMR, IR, and LCMS. The extensive molecular and electronic parameters for compound 3 were calculated by using the DFT/B3LYP/6–311++G(d,p) level. The target compound 3 was evaluated for in vitro anticancer activity against HeLa, MCF7, A549, and HEK293 cell lines. Molecular docking studies in the active site of EGFR revealed the key interactions of compound 3 and the insilico ADME properties were calculated using SwissADME. A hybrid molecule, 2-(4-fluorophenyl)-3-(5-methylisoxazol-3-yl)thiazolidin-4-one 3 was synthesized and characterized by spectral data, studied by DFT calculations, and evaluated for in vitro anticancer activity against HeLa, MCF7, A549, and HEK293 cell lines. [Display omitted]