Design, Synthesis and Biological Evaluation of Pyridyltriazole Derivatives as Potent Antitubercular Agents

Abstract

In current investigation, a new series of pyridyltriazole derivatives were synthesized by conventional methods and characterized through spectroscopic techniques such as IR, NMR (1H) and mass spectroscopy. Based on colour observation and percentage of inhibition, all 24 pyridyltriazole derivatives were subjected to in vitro anti-mycobacterial testing using MABA techniques against the Mycobacterium tuberculosis (H37Rv) strain. It was found that all of the synthesized compounds were efficient in suppressing the M. tuberculosis H37Rv strain at concentrations of 1, 5 and 10 µg/mL. Among all the synthesized compounds, only 2, 3, 6, 7, 8, 11, 14, 15, 18, 20, 21, 22, 23, 24 has good anti-TB efficacy in contrast to the standard medication. According to the in silico ADME prediction, every synthesized molecule has drug-like qualities and is appropriate for oral bioavailability. Furthermore, research utilizing molecular docking have been conducted to get mechanistic understanding and molecular interactions in opposition to the mycobacterial InhA enzyme. Utilizing a molecular docking analysis, hits against specific molecular targets were found. This in silico study delved into the molecular interactions between potential compounds and the Mtbenoyl-reductaseInhA (PDB 5JFO).