Bioactive metabolites from Curcuma amada as anti-tubercular agents

AbstractTuberculosis (TB), caused by Mycobacterium tuberculosis, remains a major global health issue, especially with the emergence of drug-resistant strains like multi-drug-resistant (MDR) and extensively drug-resistant (XDR) TB. This highlights the urgent need for new therapeutic options, particularly from natural sources. Curcuma amada (mango ginger) is a medicinal plant known for its diverse phytochemicals, exhibiting antimicrobial and anti-inflammatory effects. This study employs an in-silico approach to screen bioactive metabolites from C. amada for their potential inhibitory activity against M. tuberculosis, specifically targeting the InhA protein, a key enzyme in mycolic acid biosynthesis essential for bacterial cell wall integrity. Phytochemical data were retrieved from the IMPPAT database, followed by ADMET analysis to assess drug-likeness and pharmacokinetic properties. Molecular docking studies using SeamDock were conducted to evaluate the binding affinity of selected compounds against the InhA enzyme. The results revealed that curcumin and allo-aromadendrene exhibited the strongest binding affinities (-8.9 kcal/mol), suggesting their potential as inhibitors of InhA. Comparative analysis with existing anti-tubercular drugs indicates that these phytochemicals could serve as promising candidates for further drug development. The integration of proteomics and genomics databases, including UniProt and MBGD, facilitated a comprehensive understanding of the molecular interactions between C. amada metabolites and M. tuberculosis. The findings underscore the potential of C. amada as a natural source for developing new anti-tubercular agents. Future studies, including molecular dynamics simulations and in vitro validation, are necessary to confirm the efficacy of these compounds. Present study signifies role of computational drug discovery in identifying novel therapeutics against TB, addressing the growing challenge of drug resistance.