Designing Novel InhA Inhibitors for Antituberculosis Agents Using ab Initio Fragment Molecular Orbital Calculations.

ABSTRACT: Tuberculosis is an ancient chronic disease caused by () and remains one of the leading causes of death worldwide. InhA, an enoyl-ACP reductase in , plays a crucial role in the biosynthesis of mycolic acids, essential constituents of the mycobacterial cell wall. Therefore, InhA enzyme has been considered as a promising target for the development of novel antitubercular drugs. In our previous molecular simulations, we investigated the interactions between InhA and a series of benzimidazole derivatives for the crystal structure of InhA (PDB ID: 6R9W) using ab initio fragment molecular orbital (FMO) calculations. To design highly effective benzimidazole derivatives as InhA inhibitors, we here extended our molecular simulations to other derivatives and highlighted key electronic-level in

SUBMITTER: Pornprom T 

PROVIDER: S-EPMC12268426 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature