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.

^使用1 HNMR、2D NMR合成并明确表征了异恶唑和 thiazolidine-4-one、2-(4-fluorophenyl)-3-(5-methylisoxazol-3-yl)thiazolidin-4-one ( 3 ) 的杂化分子、¹³ CNMR、IR和LCMS。通过使用 DFT/B3LYP/6–311++ G (d,p) 水平计算化合物3的广泛分子和电子参数。评估了目标化合物3对 HeLa、MCF7、A549 和 HEK293 细胞系的体外抗癌活性。EGFR 活性位点的分子对接研究揭示了化合物3的关键相互作用，并使用 SwissADME 计算了 insilico ADME 特性。