In-silico screening of plant metabolites of Alstonia scholaris for anti-mycobacterial activity

AbstractTuberculosis is a contagious bacterial infection primarily affecting the lungs, caused by Mycobacterium tuberculosis. It poses significant global health challenges, with millions affected each year. Effective treatment requires a combination of antibiotics over an extended period. Many times, patient did not take required doses of antibiotics or stop treatment in between due to severe side effects of antibiotics. Thus, leading to emergence of drug-resistant strains, complicating management efforts of the disease. Present study aims to identify the potential plant-based drug for this disease, so that patients do not face side effects, as done by taking chemical-based medicines. Phytochemicals from Alstonia scholaris showed anti-tuberculosis potential, in an in-silico screening study. Molecular docking simulations were performed to assess the binding affinity of various metabolites from A. scholaris with key mycobacterial targets. ADMET analysis further assessed their pharmacokinetic properties to determine their therapeutic potential. The findings revealed that several phytochemicals exhibited strong binding interactions, indicating possible inhibitory effects on Mycobacterium tuberculosis. Among the metabolites analyzed, a-amyrin acetate and lupeol showed significant impact as anti-mycobacterial agents, with a-amyrin acetate emerging as the most promising. Findings of the present study will pave ways for application plant metabolites from Alstonia scholaris in drug development for tuberculosis, with In-vitro experimental validations.