Phytoconstituents, antioxidant and enzyme inhibition activities of coffee beans through widely targeted metabolomes and in vitro arrays

Coffee has transcended from a beverage into a functional food, with its efficacy heavily influenced by germplasm diversity. We systematically analyzed 37 coffee accessions, revealing substantial diversity in morphological characteristics, crude extract yield, antioxidant capacity, and enzyme inhibition. Widely targeted metabolomics on three accessions exhibiting distinct bioactivities identified 2,933 compounds. The predominant classes, with representative metabolites, include 404 terpenoids (e.g., cafestol and kahweol), 362 flavonoids (e.g., tangeretin and rutin), and 340 phenolic acids (e.g., chlorogenate and cryptochlorogenic acid). Flavonoids and organic acids were the main differential metabolites across the three accessions and were enriched in relevant metabolic pathways. K-means and correlation analysis confirmed that flavonoids and organic acids, particularly syringetin-3-O-glucoside and chlorogenic acid, were key bioactivity drivers. Our study constructs a comprehensive metabolite and bioactive database for the rational selection of coffee accessions in the development of functional foods, dietary supplements, and cosmeceuticals with targeted health benefits.