Synthesis, characterization, DFT, antibacterial, ADME-T properties, and molecular docking of new N-functionalized thiazolidinones

Abstract

A new series of N-functionalized thiazolidinones has been synthesized in three steps. Physicochemical and spectroscopic techniques, such as melting point analysis, IR, 1H and 13C NMR have been used to characterize the synthesized compounds. With the aid of density functional theory (DFT), the synthesized compounds optimized molecular structures, IR spectra modeling, reactivity, stability, and several quantum chemical characteristics were all modeled. It was demonstrated that there is significant agreement between the experimental and theoretical results. Furthermore, the antibacterial activity of the compounds under investigation was assessed in order to specifically comprehend the associated mechanisms of action. They also demonstrated good oral bioavailability, according to projected ADME-T and pharmacokinetic parameters. Molecular docking has also been used to predict the inhibitory effect of the investigated drugs on DNA gyrase II.