In Silico Analysis of Phytochemicals from Herbs and Fruits against Mycobacterium Tuberculosis Potential Targets

Abstract

Tuberculosis (TB) due to Mycobacterium tuberculosis is still a worldwide health emergency. Resistance to first-line anti-tubercular drugs requires therapeutic modalities. This research utilized in-silico molecular docking to assess the anti-tubercular activity of phytochemicals from tulsi (Ocimum sanctum), orange (Citrus sinensis), black pepper (Piper nigrum), mango (Mangifera indica), and garlic (Allium sativum). To evaluate their drug-likeness, Lipinski’s Rule of Five was applied to all selected phytochemicals. Based on this screening, 20 phytochemicals were identified as having favorable drug-like properties and were subsequently selected for molecular docking studies. The compounds, obtained from the Taiwan Indigenous Plant Database (TIPdb), were tested against twenty key M. tuberculosis protein targets. In the present study, a total of 750 docking experiments were conducted using SeamDock, considering interactions between 20 potential drug target proteins and the 50 selected ligands. Mangiferonic acid had the highest promising binding affinities, especially with proteins 1SR9 and 3G5F. These observations indicate the promise of phytochemicals as new anti-TB leads.