Metabolomics, network pharmacology, and molecular docking guided discrimination of constituents in four varieties of luohan guo (Siraitia grosvenorii): an assessment of core active ingredients and their potential antioxidant mechanisms

Abstract

BACKGROUND: Luohan guo (Siraitia grosvenorii) has attracted considerable interest because of its substantial antioxidant levels and potential advantages for human health. However, the metabolic and related bioactivity characteristics of different cultivars remain poorly understood, hindering its development and utilization. This study assessed the key active substances and their potential antioxidant mechanisms in the pulps and peels of four luohan guo cultivars. RESULTS: Overall, ‘Suqiao’ pulps exhibited the strongest antioxidant effects. These are attributed primarily to the accumulation of flavonoids and their glycosides. ‘Xingning’ peel samples contained higher levels of amino acids, terpenoids, and steroids, which provide a basis for their antioxidant effects. Network pharmacology suggested that the 29 key antioxidant metabolites in luohan guo interact with 26 core targets and exhibit significant enrichment in specific pathways associated with cancer, especially breast and prostate carcinomas. The top ten core antioxidant metabolites in the network predominantly accumulated in the ‘Suqiao’ pulps and exhibited good affinity for antioxidant targets by molecular docking simulation. CONCLUSION: These results revealed the impact of secondary metabolites on the antioxidant effects of four luohan guo cultivars and their potential mechanisms, and could provide theoretical support for the development and utilization of luohan guo. © 2026 Society of Chemical Industry.