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

结核病（Tuberculosis, TB）仍是全球最具挑战性的传染病之一，耐药结核分枝杆菌（Mycobacterium tuberculosis）的出现对结核病的治疗构成重大威胁。基于本土传统药方研发新型抗结核药物愈发关键。本研究采用气相色谱-质谱联用仪（Gas Chromatography-Mass spectrometry, GC-MS，购自美国马萨诸塞州珀金埃尔默公司），对苦刺茄（Solanum surattense）、荜茇（Piper longum）及高良姜（Alpinia galanga）各部位的潜在生物活性成分进行鉴定。研究以石油醚、三氯甲烷、乙酸乙酯与甲醇为溶剂，分析了上述植物果实与根茎的化学成分。共鉴定出138种植物化学物，经进一步分类与确证后最终保留109种化合物。本研究借助AutoDock Vina工具，将所鉴定的植物化学物与选定的靶蛋白（ethA、gyrB及rpoB）开展分子对接。筛选出结合效果最优的复合物并进行分子动力学模拟，结果显示rpoB-香紫苏醇（sclareol）复合物结构稳定性极佳，提示该复合物具备进一步研究价值。研究人员进一步对上述化合物开展ADMET（吸收、分布、代谢、排泄及毒性）性质分析，结果表明香紫苏醇（sclareol）符合所有类药准则，有望成为潜在的抗结核候选化合物。本文由Ramaswamy H. Sarma转交。