Discussion on the mechanism of Bao-Yuan Yang-Xin Decoction in treating coronary heart disease based on network pharmacology and molecular docking.

This study aimed to explore the potential therapeutic mechanisms of the Bao-Yuan Yang-Xin Decoction (BYXD) in the treatment of coronary heart disease (CHD) by integrating network pharmacology with the specificity of molecular docking methods. Effective components and their potential targets of BYXD were screened from the Traditional Chinese Medicine Systems Pharmacology and BATMAN-Traditional Chinese Medicine databases. Targets related to CHD were confirmed through the GeneCards database. A "drug-component-target" network was created using Cytoscape, and a protein-protein interaction network was established with STRING. Finally, biological enrichment analysis of the targets was performed using the Database for Annotation, Visualization and Integrated Discovery, and the top 20 highly enriched Kyoto Encyclopedia of Genes and Genomes pathways were further investigated. The pivotal active constituents of BYXD are identified as stigmasterol, quercetin, β-sitosterol, luteolin, and baicalein in this study. Major targets include PTGS2, PTGS1, NCOA2, ADRB2, SCN5A, RXRA, NCOA1, ESR1, AR, and DPP4. BYXD conveys its healing properties to CHD by controlling key communication pathways, including advanced glycation end products-receptor, tumor necrosis factor, HIF-1, and IL-17. Molecular docking shows a high degree of binding affinity between stigmasterol and PTGS2, while β-sitosterol demonstrates a notable affinity for NCOA1. The probable mechanisms underlying BYXD's efficacy in CHD treatment are disclosed by applying network pharmacology and molecular docking. The integral components of BYXD are identified to selectively engage with a range of critical targets, modulating the associated signaling pathways that are pivotal in the pathophysiology of CHD. Such targeted modulation provides a substantive scientific basis for the clinical application of BYXD.