Chaenomeles speciosa fruits are widely edible in China. Nevertheless, few evidence displays on associating its geographical origin with chemical compositions and bioactivities. To address this, species distribution modeling was employed to delineate highly suitable habitats with Hubei, Anhui, Sichuan and Yunnan. November vapor pressure and annual temperature range were characterized as the predominant bioclimatic drivers. Subsequently, 331 metabolites were identified using widely-targeted metabolomics and 10 key chemical markers were confirmed for geographical traceability. Redundancy analysis showed that phenolic and triterpenoid accumulation were related to environmental factors bio7, srad10, latitude and elevation. AI-driven target prediction with enrichment analysis, molecular docking and molecular dynamics simulation were performed to validate the potential bioactivity. It implied that these key metabolites played the role in regulating protein targets involved in cell proliferation and lipid metabolism pathways, which provided a substantial support for the geographical authentication, quality assessment, and functional food development of C. speciosa fruits. • An integrated framework linked ecology, metabolites and bioactivity of C. speciosa fruits. • Ten chemical markers were identified for geographical traceability and quality assessment. • Vapor11 and srad10 mainly influenced flavonoid and triterpenoid accumulation. • AI and MD indicated chemical markers regulated cell proliferation and lipid metabolism. • The study provided the cultivation and functional food development of C. speciosa .
Yuan et al. (Wed,) studied this question.