Computational Modeling of Novel Drug Targets ftsE and mpt83 for MDRTB and Molecular Docking of Selected Compounds from Medicinal Plants.

摘要

Tuberculosis is the major health problem in public and it is an urgent need to find novel targets and drugs because of emergence of multiple drug resistant strains of Mycobacterium tuberculosis. The NGS data of the most virulent H37RV strain is retrieved from NCBI, SRA database and analyzed. Molecular modeling and docking studies between the homology modeled drug targets and the selected drug molecules and herbal compounds were carried out using Ligandfit in Accelrys Discovery Studio. Further, molecular docking analysis revealed that the targets ftsE and mpt83, known to be novel targets and this study has paved way for using herbal compound Allicin from Allium sativum as potential constituents to the prevention of TB.