Computational investigation of phytochemicals identified from medicinal plant extracts against tuberculosis

Abstract

Tuberculosis (TB) is still one of the world’s most challenging infectious diseases and the emergence of drug-resistant Mycobacterium tuberculosis poses a significant threat to the treatment of TB. Identifying new medications based on local traditional remedies has become more essential. Gas Chromatography-Mass spectrometry (GC-MS) (Perkin-Elmer, MA, USA) was used to identify potential bioactive components in Solanum surattense, Piper longum, and Alpinia galanga plants sections. The fruits and rhizomes’ chemical compositions were analyzed using solvents like petroleum ether, chloroform, ethyl acetate, and methanol. A total of 138 phytochemicals were identified, further categorized and finalized with 109 chemicals. The phytochemicals were docked with selected proteins (ethA, gyrB, and rpoB) using AutoDock Vina. The top complexes were selected and preceded with molecular dynamics simulation. It was found that the rpoB-sclareol complex is very stable, which means it could be further explored. The compounds were further studied for ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties. Sclareol has obeyed all the rules and it might be a potential chemical to treat TB.

Communicated by Ramaswamy H. Sarma

Keywords:

• Tuberculosis
• sclareol
• principal component analysis
• molecular docking
• network analysis

Acknowledgments

The authors want to thank Siddha medicinal plants garden for the Plant source and the Vellore Institute of Technology for providing a computational facility.

Author contributions

Nirmaladevi Ponnusamy: Collected data, Implemented the analysis and Manuscript writing. Girinath Pillai: Helped in screening the compounds. Mohanapriya Arumugam: Conceived and designed the analysis.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.