Elucidating the potential anti-liver cancer mechanisms of the medicinal food Rosa roxburghii Tratt. by integrating HPLC-Q Exactive MS/MS, network pharmacology, and in vitro validation.

Abstract

This study integrated HPLC-Q Exactive Plus MS/MS analysis, network pharmacology, molecular docking, and in vitro assays to investigate the anti-liver cancer mechanisms of flavonoid components from Rosa roxburghii Tratt. (RRT) ethanol extract. A total of 52 flavonoids were identified, including 15 active compounds associated with 229 overlapping drug-disease targets. PPI analysis highlighted TP53, EGFR, and HSP90AA1 as core targets, while KEGG analysis indicated the PI3K-Akt pathway as a key regulatory mechanism. Molecular docking confirmed strong binding affinities between the active components and these targets. In vitro experiments showed that crude RRT ethanolic extract significantly inhibited HepG2 cell proliferation and migration, with anti-hepatoma activity comparable to semi-purified flavonoids and no statistically significant difference (p > 0.05). The study indicated that RRT ethanolic extract has potential anti-hepatoma activity, largely associated with the total flavonoid fraction, particularly neobavaisoflavone and chrysin, through modulation of core targets including TP53 and EGFR and signalling pathways including PI3K-Akt.