Integrated Molecular Docking and Molecular Dynamics Approaches Reveal Potential Antimicrobial Metabolites from Echinoderms, Holothuria scabra

Abstract

Simple Summary Antimicrobial resistance is reducing the effectiveness of many existing drugs, creating an urgent need for new treatments. Marine organisms are rich sources of natural compounds with potential medicinal value. In this study, the sea cucumber Holothuria scabra was investigated as a source of bioactive metabolites to identify compounds with potential antimicrobial activity. Chemical analysis detected sixteen metabolites, which were evaluated using computational methods to predict their interactions with proteins from harmful bacteria and fungi. Two compounds showed strong binding, favorable drug-like properties, and stable interactions during computer simulations. Although experimental validation is still required, these findings suggest that H. scabra is a promising source of natural antimicrobial compounds and demonstrate the value of computational approaches for accelerating marine drug discovery.