Metabolomics and Network Pharmacology Reveal Metabolic Differences and Action Mechanisms of <i>Prunella vulgaris</i> Antioxidant Metabolites in Guizhou, China

Prunella vulgaris, a medicinal and edible plant, is traditionally recognized for its ability to clear heat and relieve liver fire. This study investigated the metabolic composition, antioxidant, and anti-inflammatory activities of P. vulgaris. Multivariate analysis revealed a significant difference in the metabolic profile among different samples from four distinct regions. Notably, the sample Xingren displayed the preferred antioxidant and anti-inflammatory activities. Network pharmacology analysis and molecular docking further confirmed the high binding affinity of the main active ingredients (isothankunic acid) and targets. Furthermore, naringenin 7-O-(2'',6''-di-O-α-rhamnopyranosyl)-β-glucopyranoside, okanin 4'-gentiobioside, 2''-(6-acetylglucosyl)astragalin, and dihydroscoparin may be active markers of antioxidant activity. These results validate the traditional anti-inflammatory use of P. vulgaris and underscore its potential as a source of natural food antioxidants, supporting its further development as a functional ingredient.