Metabolomics and Network Pharmacology Reveal Metabolic Differences and Action Mechanisms of Prunella vulgaris 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.