Potential Efficacy of -Amyrin Targeting Mycobacterial Universal Stress Protein by In Vitro and In Silico Approach.

The emergence of drug resistance and the limited number of approved antitubercular drugs prompted identification and development of new antitubercular compounds to cure (TB). In this work, an attempt was made to identify potential natural compounds that target mycobacterial proteins. Three plant extracts (, and ) were investigated. The ethyl acetate fraction of the aerial part of and the flower ash of were found to be effective against HRv. Furthermore, the GC-MS analysis of the plant fractions confirmed the presence of active compounds in the extracts. The target proteins, i.e., available PDB dataset proteins and proteins classified in virulence, detoxification, and adaptation, were investigated. A total of ten target proteins were shortlisted for further study, identified as follows: , , , , , , , , , and . Molecular docking studies showed that -amyrin interacted with most of these proteins and its highest binding affinity was observed with Rv1636 () protein. The stability of the protein-ligand complex was assessed by molecular dynamic simulation, which confirmed that -amyrin most firmly interacted with protein. is a universal stress protein, which regulates growth in different stress conditions and, thus, targeting makes vulnerable to host-derived stress conditions.