Abstract
Canker disease, predominantly incited by Fusarium circinatum, presents profound challenges to global forestry and agriculture. As traditional control mechanisms falter, innovative approaches become imperative. This research delineates an avant-garde exploration into the interaction of Lupenone, a potent phytochemical, with the pivotal 6UI4 protein of F. circinatum. Harnessing advanced in silico techniques—molecular docking and molecular dynamics (MD) simulations—the study deciphers Lupenone's inhibitory dynamics vis-à-vis F. circinatum. The docking procedure meticulously unraveled the nuanced intermolecular interactions, while MD simulations validated the stability of this complex, revealing a binding free energy of −9.99 kcal/mol. Lupenone emerges as a potential game-changer, presenting prospective antifungal attributes. Beyond its immediate findings, this study offers an exemplar template for environmentally-conscious disease management, championing the confluence of phytochemistry and computational biology. This endeavor not only strengthens the arsenal against fungal pathogens but also catalyzes further phytochemical explorations, epitomizing the future of sustainable antifungal research.
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