A computational approach to mycolic acid biosynthesis disruption in mycobacterium tuberculosis via molluscan metabolites as KasA inhibitors.

ABSTRACT: The ongoing global health challenge posed by Mycobacterium tuberculosis, the causative agent of tuberculosis (TB), is exacerbated by the emergence of drug-resistant strains. This study explores the potential of inhibiting the KasA protein, a key component of the bacterium's type II fatty acid synthase system (FAS-II) involved in mycolic acid biosynthesis. Inhibition of KasA could disrupt the integrity of the mycobacterial cell wall, which is crucial for its survival and virulence. In this study, we screened a library of 730 Molluscan metabolites using molecular docking techniques via the Glide tool, identifying ten compounds with significant binding affinities ranging from - 7.535 to -6.517 kcal/mol. The ADMET profiles of these compounds were evaluated, revealing acceptable toxicity levels

SUBMITTER: Alanzi AR 

PROVIDER: S-EPMC12307626 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature