Synthesis, Molecular Docking, Characterization, and Preliminary Evaluation of Some New 1, 3-Diazetidin-2-One Derivatives as Anticancer Agents

Abstract

A series of novel 1,3-diazetidin-2-one derivatives were designed, synthesized, and evaluated preliminary (In Vitro) for their cytotoxic activity against the lung (A549) cancer cell line. GOLD software (version 2021.2.0) was used to conduct a molecular docking study; the tested derivatives demonstrated significant anticancer activity compared to the reference drug (erlotinib). PLP-fitness values for the final compounds are 79.81, 80.80, and 81.57, respectively, whereas the reference ligand, erlotinib, had a value of 76.20. The synthesized compounds were identified and characterized using physicochemical parameters (melting points and Rf values), FTIR, 1H-NMR, and 13C-NMR spectroscopy. According to the IC50 values for the synthesized derivatives, compounds N4a and N4b exhibit outstanding anti-proliferative activity with IC50 value of (7.51, 7.68) µM against A549 cell line, compared to erlotinib, which has an IC50 value of (11.5) µM.