In-silico screening of marine fungal metabolites identifies potential FtsZ inhibitors against MDR-tuberculosis through docking and molecular dynamics analysis.

ABSTRACT: Tuberculosis (TB) remains a major global health challenge, intensified by the rise of multidrug-resistant (MDR) and extensively drug-resistant (XDR) strains of Mycobacterium tuberculosis. The bacterial cell division protein FtsZ, a key GDPase required for cytokinesis, represents a promising target for novel anti-TB therapeutics. This study aimed to identify potential FtsZ inhibitors among marine fungal metabolites using molecular docking, molecular dynamics (MD) simulations, and MM/GBSA analyses. Docking was performed with AutoDock Vina v1.2.0, followed by 200 ns MD simulations using Desmond to evaluate complex stability. Among 100 screened metabolites, Xanalteric acid II showed the strongest binding affinity (- 10.9 kcal/mol), interacting with Arg140 and Thr130 within the active site, out

SUBMITTER: S R M 

PROVIDER: S-EPMC12855928 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature