Mechanism of Baihe Decoction in the treatment of coronary heart disease based on network pharmacology and molecular docking.

Abstract

Network pharmacology is widely used in mechanistic studies of traditional Chinese medicines (TCMs). The present study aimed to predict the target and signaling pathway of Baihe Decoction in the intervention of coronary heart disease (CHD) based on a network pharmacology approach and molecular docking. The active ingredients of Baihe Decoction were screened by the Traditional Chinese Medicine Systems Pharmacology (TCMSP), and their potential target genes and proteins in CHD were predicted. The targets were screened out using Online Mendelian Inheritance in Man and the Genecards database. Venn soft was used to obtain the common targets of drugs and diseases. The compound-target-disease network of Baihe Decoction in CHD was constructed in Cytoscape, and the functional protein interaction network was obtained through the STRING database. ClusterProfiler and Pathview were used to perform Gene Ontology function analysis and KEGG pathway enrichment analysis of the effective targets of Baihe Decoction in CHD. Finally, we used MOE software for molecular docking of the compounds to their targets. Fifteen active components of Baihe Decoction in CHD were screened, which corresponded to 145 targets in CHD, including 30 targets with strong correlations. The key targets included Jun, Aktl, MAPK1, RELA, IL6, CXCL8, EGFR, MAPK14, ESR1, and FOS, which were found to play important roles in the treatment of CHD. The results of molecular docking further illustrated the roles that the compounds with quercetin and β-sitosterol play in the treatment of CHD through their interference with AKT1 and MAPK1 target proteins. This study has preliminarily revealed the mechanism of Baihe Decoction in the treatment of CHD. The components of TCM may intervene in the processes of CHD occurrence and development by regulating cardiomyocytes and antioxidative stress, and by participating in inflammation and immune response. Moreover, in the clinical syndrome differentiation of TCM, Baihe Decoction can be used as the main drug to treat CHD and angina pectoris due to qi stagnation and blood stasis caused by emotional discomfort.