Abstract
The efficacy of a new series of pyrrole derivatives (5a-l) as antitubercular and antibacterial drugs was assessed after they were developed, synthesized, and submitted to in silico ADMET prediction. In this pursuit, 4-(1H-pyrrol-1-yl) benzohydrazide was synthesized and reacted with substituted phenylacetic acids to yield N'-(2-(substituted phenyl)acetyl)4-(1H-pyrrol-1yl)benzohydrazides. The fit of these compounds within the active sites of the dihydrofolate reductase (DHFR) and enoyl acyl carrier protein (ACP) reductase was evaluated using molecular modeling techniques. The findings of the anticipated ADMET investigation showed that the compounds with the given names have drug-like characteristics. Some of the newly synthesized molecules were subsequently tested for in vitro enoyl ACP reductase and DHFR enzyme inhibition and molecules disclosed good inhibition values against enoyl ACP reductase and DHFR enzymes. In vitro anti-mycobacterial studies of newly synthesized molecules against Mycobacterium tuberculosis H 37Rv strain have shown substantial minimum inhibitory concentration values. Interestingly, compounds 5e, 5j, and 5k were shown to be active enoyl ACP reductases with percent InhA inhibition values of 75, 79, and 80 mu M, respectively, as well as active DHFR inhibitors with IC 50 values of 16, 12, and 10 mu M, respectively.