Title
Molecular docking analysis of DprE1 from M. tuberculosis with phytochemicals
Authors
Jaynika Raja & J. Jino Blessy*
Affiliation
Department of Bioinformatics, Sri Ramachandra Faculty of Engineering and Technology, Sri Ramachandra Institute of Higher Education and Research, Chennai, India; *Corresponding author
Jaynika Raja - E-mail: b0122039@sriher.edu.in
J. Jino Blessy - E-mail: jinoblessy@sriramachandra.edu.in
Article Type
Research Article
Date
Received March 1, 2026; Revised March 31, 2026; Accepted March 31, 2026, Published March 31, 2026
Abstract
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.
Keywords
Tuberculosis, decaprenylphosphoryl-β-D-ribose 2'-epimerase (DprE1), Indian phytochemicals, molecular docking, molecular dynamics simulation, nimbolide
Citation
Raja & Blessy, Bioinformation 22(3): 1754-1759 (2026)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
License
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
