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
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.