VIRTUAL SCREENING OF FDA-APPROVED DRUGS BY MOLECULAR DOCKING AND DYNAMICS SIMULATION TO RECOGNIZE POTENTIAL INHIBITORS AGAINST MYCOBACTERIUM TUBERCULOSIS ENOYL-ACYL CARRIER PROTEIN REDUCTASE ENZYME
Journal: International Journal of Applied Pharmaceutics
Year: 2024

Objective: This in silico study is aimed at identification of new possible inhibitors against Mycobacterium tuberculosis InhA enzyme by screening a library of FDA-approved drugs. Methods: In this in silico study, a library of FDA-approved drugs was screened by molecular docking against the monomer of enoyl-acyl carrier protein reductase to recognize potential inhibitors. Then, those best drugs with minimum docking energy were subjected to molecular dynamics simulation. Results: Out of the top te