Synthesis, Molecular Docking, and Biological Evaluation of novel thiazole based thiazolidine-4-one derivatives

A series of 2-(substituted aryl)-3-(thiazol-2-yl)thiazolidin-4-one derivatives (2a–2j) were synthesized using conventional organic chemistry methods and characterized through melting point determination, Thin Layer Chromatography (TLC), Fourier Transform Infrared (FT-IR) spectroscopy, Nuclear Magnetic Resonance (NMR) spectroscopy, and Mass Spectrometry. The compounds were purified by recrystallization and column chromatography. In-silico docking studies, performed using Autodock/PyRx software, predicted the potential interactions of the compounds with PDB ID-1KZN. The antimicrobial activity was evaluated using the Zone of Inhibition method, with compound 2b showing the strongest effect against S. aureus and compound 2j demonstrating the largest inhibition zone against E. coli. Molecular docking studies indicated that the presence of methoxyphenyl and indole moieties contributed to stronger binding affinity to the target proteins. All compounds met Lipinski's Rule of Five, indicating favorable drug-like properties and a high potential for oral bioavailability. These findings suggest that the synthesized compounds are promising candidates for further antimicrobial and therapeutic development, warranting in vitro and in vivo studies for validation.