DESIGN AND IN SILICO STUDIES OF TRIAZOLE DERIVATIVES FOR ANTI-TB EFFICACY

Abstract

Tuberculosis (TB), caused by Mycobacterium tuberculosis, continues to pose a serious global health threat, especially with the rise in drug-resistant strains. In an effort to discover new and effective treatment options, this study focused on the design and computer-based (in silico) evaluation of triazole derivatives for their potential anti-TB properties. The compounds were tested through molecular docking techniques to explore how well they could bind to important TB-related enzymes such as InhA and DprE1. The isoniazide was used as a reference, since its crystallographic structure bound to oxidoreductase is available under PDB ID: 5JFO used and retrieved from RCSB. The molecular modelling studies were performed using SYBYL X2.0 software (Tripos) running on a core-2 duo Intel processor workstation. The molecules to be analysed were aligned on an appropriate template, which is considered to be common substructure. Some of the designed molecules demonstrated strong binding potential and promising safety profiles, making them good candidates for further development. Overall, the study supports the value of using computational tools in the early stages of TB drug discovery.