Therapeutic mechanism and key active ingredients of Yinxing Mihuan Oral Solution in coronary heart disease comorbidity with anxiety: A network pharmacology and molecular docking approach

Abstract

Yinxing Mihuan Oral Solution (YMOS) is a Chinese patent medicine for treating coronary heart disease combined anxiety (CHDCA), but the molecular mechanism of its treatment is still unclear. This article aims to understand the molecular mechanism, optimize clinical drug use, and guide new drug development. Using the Swiss Target Prediction database, we obtained the main chemical composition of YMOS. Then we used network pharmacology to identify their potential targets. Network construction, coupled with protein-protein interaction and enrichment analysis was used to identify representative components and core targets. Finally, molecular docking simulation was conducted to further refine the drug-target interaction. Forty-two active chemicals were found in YMOS and 91 target genes related to CHDCA. The treatment effect was found to be associated with 1908 biological processes and 160 pathways, as revealed by the outcomes of the enrichment analysis. The potential therapeutic mechanisms of the drug are closely related to its antioxidant, anti-inflammatory, and vascular function regulation pathways, and the main core targets include albumin, tumor necrosis factor, TP53, AKT serine/threonine kinase 1, interleukin 1 beta, and vascular endothelial growth factor A. The potential molecular mechanisms of YMOS in CHDCA treatment were identified using network pharmacology and molecular docking approaches. The results reveal the systemic biological implications of YMOS. This study has systematically uncovered the molecular mechanism of YMOS for the first time, offering fresh insights for evidence-based clinical applications.

Figure 1.

Screening of common targets and active ingredients of YX-CADCA and the Venn diagram of common targets. CHD, coronary artery heart disease; YMOS, Yinxing Mihuan Oral Solution.

Figure 2.

Herb-ingredient–target-disease network. The diamond-shaped nodes in the diagram represent the active components of YM, which consist of 42 ingredients. Meanwhile, the circular nodes denote the common targets of these components, amounting to a total of 91 targets.

Figure 3.

PPI network of common goals. The protein nodes are arranged in descending order based on their degree value and are shaded in a gradient ranging from deep purple (representing high values) to pale lavender (representing low values). The median degree value is determined to be 5.

Figure 4.

The results of GO enrichment analysis. Including GO biological processes (orange), GO cellular components (green), GO molecular functions (blue).

Figure 5.

The significant items from the results of KEGG enrichment analysis are listed in the upper right corner of the figure.

Figure 6.

Key targets of herbal medicines and binding energy (kcal/mol) heat map of specific active ingredients.

Figure 7.

Molecular docking visualization. (A) AKT1 and daidzein binding pattern; (B) ALB and daidzein binding pattern; (C) IL1B and apigenin binding pattern; (D) TNF and kaempferol binding pattern; (E) VEGFA and daidzein binding pattern.