Synthesis and Characterization of Thiazolidin-4-one Derivatives and Evaluation of Their Biological Activity and Molecular Docking Studies

This study aims to synthesize and characterize a series of thiazolidin-4-one derivatives (B1–B8) and to evaluate their biological activity as well as predict their interaction behavior using molecular docking techniques, these compounds were synthesized via the reaction of hydrazones with thioglycolic acid in the presence of zinc chloride as a catalyst,the results demonstrated good yields and variability in physical properties depending on the nature of the substituents, the chemical structures of the synthesized compounds were confirmed using various spectroscopic techniques, including FT-IR, ¹H-NMR, and ¹³C-NMR. The biological evaluation revealed that the compounds exhibited good inhibitory activity against both Gram-positive and Gram-negative bacteria. In particular, compounds B3, B8, and B4 showed the highest activity against Escherichia coli, while compounds B1, B4, and B8 demonstrated superior activity against Staphylococcus aureus, furthermore, the molecular docking results supported the experimental findings, indicating that the compounds possess good binding affinity toward the target protein, with binding energy values ranging from −5.04 to −5.97 kcal/mol, Among them, compound B8 exhibited the highest stability within the active site.