Synthesis, Characterization, Antibacterial, and Molecular Docking and Dynamics Studies of Novel 2-thioxoimidazolidin-4-one Analogue

A novel series of 2-thioxoimidazolidin-4-one was synthesized, with twelve derivatives (6a–7e). These compounds have different functional groups, including CH₃, OCH₃, NO₂, and Cl. The novel compounds were characterized using mass spectra, ^1H-NMR, ¹³C-NMR, and FT-IR. The antibacterial efficacy of these compounds against Staphylococcus aureus was assessed to determine the minimum inhibitory concentration (MIC) values. Positive results were obtained when compared to the positive control. Compounds 6a-g and 7a-e demonstrate low minimum inhibitory concentration (MIC) values (0.5, 0.5, 0.25, 0.5, 1.25, 0.2, 0.5, 2, and 0.25) against Staphylococcus aureus. In addition, based on the molecular high docking scores (−10.3, −10.1, −10.1, −10.4) kcal.mol^-1 for 1JIJ and (−5.8, −6.8, −7.5, −7.3) kcal.mol⁻¹ for 2XCT,. Four compounds (6e, 6f, 6g, and 7e) were used for molecular docking and dynamics analysis with tyrosyl-tRNA synthetase (PDB: 1JIJ) and topoisomerase II DNA gyrase (PDB: 2XCT). Specific bioactive chemicals have shown promising results as possible inhibitors, indicating that they could be created in the future.