Molecular docking, free energy calculations, ADMETox studies, DFT analysis, and dynamic simulations highlighting a chromene glycoside as a potential inhibitor of PknG in <i>Mycobacterium tuberculosis</i>.

ABSTRACT:

Introduction

Tuberculosis (TB), caused by the Mycobacterium tuberculosis (M.tb), remains a serious medical concern globally. Resistant M.tb strains are emerging, partly because M.tb can survive within alveolar macrophages, resulting in persistent infection. Protein kinase G (PknG) is a mycobacterial virulence factor that promotes the survival of M.tb in macrophages. Targeting PknG could offer an opportunity to suppress the resistant M.tb strains.

Methods

In the present study, multiple computational tools were adopted to screen a library of 460,000 molecules for potential inhibitors of PknG of M.tb.

Results and discussions

Seven Hits (1-7) were identified with binding affinities exceeding that of the reference compound (AX20017) towards the PknG catalytic

SUBMITTER: Alruwaili M 

PROVIDER: S-EPMC11893855 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature