Integration of metabolomics and bioinformatics: exploring medicinal potential value of Duchesnea indica and its endophytic fungus Aspergillus sp. through UPLC-Orbitrap HRMS based metabolomics

Duchesnea indica is a traditional medicinal plant known for its antioxidant, anticancer and antibacterial properties. This study is the first to investigate endophytic fungi in D. indica, isolating PS4 (Aspergillus sp.) and employing the innovative OSMAC strategy to enhance its metabolomic profile, analysing the metabolites of both D. indica and its endophytic fungus for the first time using UPLC-Orbitrap HRMS. Specifically, in potato dextrose broth (PDB), PS4’s metabolites showed remarkable potential for antioxidant, antibacterial and anticancer effects. The potential targets for the anticancer effects of D. indica and its endophytic fungus were innovatively predicted using network pharmacology and molecular docking, identifying 17 key compounds and six core target genes for the first time in this context. Strong binding between these components and target genes underscores the value of integrating metabolomics and network pharmacology in natural product research, laying a foundation for future drug development.