Molecular docking analysis of DprE1 from M. tuberculosis with phytochemicals.

Tuberculosis remains a major global health problem due to the emergence of drug-resistant strains of Mycobacterium tuberculosis. Mycobacterium tuberculosis DprE1, a key enzyme involved in cell wall biosynthesis, was targeted to identify potential anti-tuberculosis agents. Hence, molecular docking and molecular dynamics simulations were performed to screen Indian phytochemicals against DprE1. Among the tested compounds, Nimbolide exhibited one of the strongest binding affinities (-10.3 kcal/mol), outperforming standard antibiotics. Simulation results further confirmed the stability of the DprE1-Nimbolide complex, showing minimal RMSD and RMSF fluctuations over 100 ns. Thus, Nimbolide is as a promising and safe phytochemical candidate for the development of new anti-tuberculosis therapeutics.