Computational Investigation of Plant-based Bioactive Compounds as Inhibitors against Tuberculosis


  • L. S. Dhivya Dr. APJ Kalam Research Lab, Department of Pharmaceutical Chemistry, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur – 603203, Kancheepuram, Tamil Nadu
  • M. K. Mohan Maruga Raja Department of Pharmacognosy and Phytochemistry, Parul Institute of Pharmacy and Research, Parul University, Vadodara – 391760, Gujarat
  • M. K. Kathiravan Dr. APJ Kalam Research Lab, Department of Pharmaceutical Chemistry, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur – 603203, Kancheepuram, Tamil Nadu



<i>InhA</i>, Liquirtin, <i>Mycobacterium tuberculosis</i>, Molecular Docking, Terflavin B


The objective of the work is to identify a natural origin compound that could have an anti-tubercular effect, thereby preventing the infection in humans using computational approach. Our focus was to find a inhibitor for Enoylacyl carrier reductase enzyme and hence chemically diverse scaffolds from plants origin were selected. Admet parameters were performed for the compounds, and the top nine compounds among 50 compounds were found to be non-carcinogenic. The pharmacological predicted activity (Pa) of few compounds such as 14-Deoxy-11,12 didehydroandrographolide, Terflavin B, and Liquirtin was found to be more active when compared with that of the standard reference. Further more the synthesis of these active compounds derivatives can be investigated theoretical followed by its synthesis and evaluation by in vitro activity against the InhA could be of interest.


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How to Cite

Dhivya, L. S., Mohan Maruga Raja, M. K., & Kathiravan, M. K. (2022). Computational Investigation of Plant-based Bioactive Compounds as Inhibitors against Tuberculosis. Journal of Natural Remedies, 22(3), 457–471.



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