Integrated UPLC-QTOF-MS and Network Pharmacology for Predicting Active Constituents and Pharmacological Mechanisms of...

Yinxingye tablets have been extensively used for cardiovascular and cerebrovascular diseases; however, their specific constituents, antioxidant effects, and underlying mechanisms remain insufficiently defined. This study aimed to characterize and quantify the active constituents of Yinxingye tablets and explore their antioxidant mechanisms by network pharmacology analysis. A total of 184 constituents in Yinxingye tablets were characterized by ultra-high performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS), and six major flavonoids were selected for quantitative analysis using high-performance liquid chromatography. Based on virtual target prediction, 211 targets of 76 active constituents with identifiable structures were identified, and HSP90AA1, SRC, CASP3, MAPK8, MMP9, IGF1, RAF1, and PPARG were defined as the hub targets involved in the antioxidant stress effects of Yinxingye tablets. Bilobalide, pinoresinol diglucoside, rutin, kaempferol-3-O-rutinoside, together with certain organic acids and ginkgolides, were suggested to function as pivotal contributors to the antioxidant stress effects of Yinxingye tablets. Network pharmacology and molecular docking analyses indicated that typhaneoside, narcissin, kaempferol-3-O-rutinoside, and rutin could be major contributors to these effects, potentially acting through hub targets MAPK8, SRC, and IGF1.