Molecular docking studies of N-(benzo[d]thiazol-2-ylcarbamothioyl)-2/4-substituted benzamides as an anti-bacterial inhibitor for E. coli dihydroorotase

Abstract

In pharmacological studies, it is common that drug molecules fail in the final stages of testing. Human, as well as animal trials, have serious regulatory limitations. An alternate option to test energetically suitable binding conformations of synthesized ligands in a dynamic site cavity of a target receptor is to accomplish a molecular docking study. After carrying out the synthesis, characterization, and biological evaluation of molecular properties experimentally, to strengthen and investigate the findings further, we have carried out a molecular docking study to conform binding of ligand N-(benzo[d]thiazol-2-ylcarbamothioyl)-2/4-substituted benzamides against the protein E. coli dihydroorotase (PDB ID 2eg7). Among the synthesized compounds 3a, 3b, 3c, and 3e are found to have promising antibacterial activity. Moreover, the compound 3a is identified as a potential lead molecule with the lowest binding affinity value.