Molecular Docking Studies Of 3-Cinnamoyltribuloside

Aim: To design a potent inhibitor from natural product source against Mycobacterium tuberculosis using computational studies. Background: Tuberculosis (TB) is one of the world's most deadly infectious disease caused by a single pathogen, ranks second to coronavirus. This highly contagious bacterial illness primarily affects the lungs, it poses significant challenges in drug development, including the emergence of drug tolerance and resistance, potential drug interactions, and adverse effects from existing treatments. In modern pharmaceutical research and development, in-silico methods have become indispensable tools for identifying potential drug candidates. Objective: As conventional anti-tuberculosis drugs face increasing resistance, the demand for novel treatments grows, prompting exploration into alternative avenues such as natural compounds. This study focuses on evaluating the efficacy of natural compounds in combating tuberculosis, leveraging the rich history of herbal medicine in managing pulmonary tuberculosis. Methods: Our findings through molecular docking studies indicate that 3-cinnamoyltribuloside, a natural compound demonstrates promising potential in inhibiting tuberculosis. Through molecular docking simulations, it exhibited the highest docking scores against two first-line anti-tuberculosis drugs, isoniazid and pyrazinamide, as well as the recently approved US-FDA drugs, bedaquiline, delamanid and pretomanid. Notably, its docking score against the isoniazid target, InhA surpassed all others. Results: These results suggest that 3-cinnamoyltribuloside may effectively target key proteins involved in tuberculosis infection, including InhA, pncA, a ATP synthase and DprE1. Conclusion: These in-silico predictions serve as valuable starting points for drug discovery, rigorous experimental validation in biological systems remains crucial to determining efficacy and therapeutic potential.