Design, Synthesis, and In-vitro anti-tuberculosis activity of 2-substituted-1,5-diphenyl-1,2-dihydro-3H-1,2,4-triazole-3-thione Derivatives

Abstract In the present study, the novel mycobacterium tuberculosis (M. tuberculosis) inhibitors, 2-substituted 1,5-diphenyl-1,2-dihydro-3H-1,2,4-triazole-3-thione derivatives, were designed and synthesized. FT-IR, 1 H-NMR, 13 C-NMR, and Mass spectrum were used to characterize the synthesized molecules. The docking analysis showed that the synthesized molecules have moderate to considerable interactions with the M. tuberculosis targeted enzyme. The molecules 3a (−16.33 kcal mol −1 ) and 3b (−15.36 kcal mol −1 ) show comparable C-docker energies to the standard M. tuberculosis drug, isoniazid (−16.95 kcal mol −1 ). The in vitro anti-tuberculosis efficacies were examined in the strain of M. tuberculosis H37Rv with the help of the LRP technique. At concentrations of 100 and 500 μg/ml, all tested molecules show a significant percentage of inhibition (89-98.6%). The derivatives 3a and 3b substituted with morpholine exhibit greater affinity toward strain of M. tuberculosis H37Rv at both concentration levels among the synthesized molecules.