Abstract
2-Thiohydantoin derivatives are most remarkably known because of their extensive applications including, hypolipidemic, anticarcinogenic, antimutagenic, antifungal and antibacterial. For this reason, three of 5-aryl-2-thiohydantion derivatives and the conversion of 2-thiohydantoin to thiol ether by alkylation with methyl bromoacetate are successfully synthesized. To evaluate and understand the interactions and the orientation between the synthesized compounds and binding pocket of cancer and bacterial protein receptor, molecular docking studies using the Auto dock Vina were performed against three proteins including; isocitrate dehydrogenase (IDH1, PDB: 4UMX) and two bacterial proteins (LasR-OC12HSL complex PDB:3IX3 and β-ketoacyl-acyl carrier protein synthase,PDB:1FJ4). The docking results demonstrated that lower free energy of binding (FEB) was obtained from the synthesized compounds ranging from−5.1 to −9.6 kcal/mol for 3IX3, −4.9 to −7.8 kcal/mol for 1FJ4 and −4.4 to −8.5kcal/mol for 4UMX.