From metabolomics to molecular docking: Unveiling the antioxidant potential of Ecuadorian Hyeronima macrocarpa

Abstract

Hyeronima macrocarpa (“motilón”) is an underexplored tropical fruit. This study evaluated the antioxidant properties of its pulp and peel extracts obtained with 80 % acetone, MeOH–acetic acid (19:1), and H₂O–acetic acid (19,1). Total phenolic, flavonoid, anthocyanin, carotenoid, and tocopherol contents were determined, alongside radical scavenging activity (DPPH•), chelating capacity, electrochemical index (EI), and metabolomic profiling by UHPLC–MS. The MeOH–AcH (19,1). 80 % acetone extracts, especially from the peel, exhibited the highest total phenolic content, lowest EC₅₀ and TEC₅₀ values, and the strongest electrochemical responses, indicating superior redox activity. Metabolomic analysis identified abundant flavonols and anthocyanins with catechol or carbonyl groups, which likely explain their enhanced antioxidant efficiency. Molecular docking confirmed high binding affinity of these metabolites toward catalase and superoxide dismutase, reinforcing their biological relevance. These findings highlight the potential of H. macrocarpa extracts as natural antioxidant ingredients for functional foods and nutraceutical formulations.