Computational investigation of phytochemicals identified from medicinal plant extracts against tuberculosis

Tuberculosis (TB) is still one of the world’s most challenging infectious diseases and the emergence of drug-resistant <i>Mycobacterium tuberculosis</i> 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 <i>Solanum surattense</i>, <i>Piper longum,</i> and <i>Alpinia galanga</i> 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