A System Pharmacology Approach: Deciphering Atheroprotective Mechanisms of Yi‐Mai Compound Through Integrative Analysis of UPLC‐ESI‐MS Profiling, Network Targeting, and Molecular Docking

Yi-Mai compound (YMHJ), a traditional Chinese medicine formulation, has demonstrated therapeutic efficacy against atherosclerosis (AS) in clinical observational studies. To elucidate its underlying pharmacological mechanisms, this investigation employed an integrated approach combining ultra-performance liquid chromatography-electrospray ionization-tandem mass spectrometry (UPLC-ESI-MS/MS), network pharmacology analysis, and molecular docking validation. Through systematic chemical profiling, 2136 constituents were identified in YMHJ, with 33 prioritized as potential bioactive components using network pharmacology-based target prediction. Subsequent multiomics analysis revealed 67 disease-related targets and six hub genes (PPARG, PTGS2, STAT3, TLR4, TNF, and TP53) that exhibited critical regulatory roles in AS pathogenesis. Functional enrichment analysis further indicated that YMHJ modulates key atherogenic processes through regulation of lipid metabolism pathways, RAS signaling cascade, and inflammatory response networks. These findings were corroborated by molecular docking simulations, which confirmed direct binding interactions between the identified compounds and core therapeutic targets. This study provides a comprehensive mechanistic framework for the antiatherosclerotic effects of YMHJ, bridging traditional medicinal knowledge with systems pharmacology insights.