Structure based computational exploration of beilschmiedia compounds with selected targets against multidrug-resistant mycobacterium tuberculosis

Abstract

Aim/Background: Tuberculosis is a serious health issue across the world. Various bioactive molecules show the affects against Multidrug-resistant tuberculosis (MDR-TB). There are various standard drugs developed against Mycobacterium for its treatment. But, the pathogen of tuberculosis is developing resistance towards the various standard. The present study was aimed to determine the effect of Beilschmiedia phytoconstituents against different protein targets of Mycobacterium tuberculosis (MTB). Materials and Methods: Proteins and ligands were retrieved from RCSB PDB and Knapsack 3D database. Data of active site of proteins were taken from Protein Data Bank Japan (PDBj) (https://pdbj.org/) and computed atlas of surface topography of proteins (CASTp) (http://sts.bioe.uic.edu/castp/index.html). Molecular docking was performed by AutoDock tool 4.0. Results: The Beilschmie flavonoid A and Beilschmie flavonoid B, Beilschmiedic Acid A and B were virtually screened for their free binding energy against various protein targets of MTB. Flavonoids showed binding with target proteins and exhibited well promising inhibition of MTB target proteins. There were some specific targets to which particular ligand binds strongly. Conclusion: We found that compounds of Beilschmiedia act in fatty acid degradation pathway at their various steps.