Network pharmacology and molecular docking approach to explore the potential mechanisms of Xuefu Zhuyu Capsule in coronary heart disease.

Xuefu Zhuyu Capsule (XFZYC) plays a pivotal role in treating coronary heart disease (CHD) because of its potent clinical effects and fewer side effects. However, the possible pharmacological effect on CHD is limited. Thus, this research systematically analyzes XFZYC and CHD through network pharmacology technology. We identified 139 active compounds and 127 overlapped target genes in 11 herbs of XFZYC by using network pharmacology, and these 127 genes regulated the major signaling pathways related to CHD. The analysis of protein-protein interaction networks demonstrated that 30 important gene targets, such as interleukin-6, signal transducer and activator of transcription 3, protein kinase B1, mitogen activated protein kinases 3, cellular tumor antigen p53, vascular endothelial growth factor A, transcription factor p65, and proto-oncogene c-Fos, participated in the regulation of 79 major signaling pathways related to CHD. On this basis, we found that protein kinase B1, cellular tumor antigen p53, and transcription factor p65, which played a role in multiple regulatory pathways of the network, were also regulated by more than 3 compounds and expressed in at least 4 herbs. Molecular docking showed that XFZYC had a good binding potential with the overlapped protein targets. Gene Ontology enrichment analysis revealed that the active targets involved a various of biological process, cellular component, and molecular function, which included the key ones such as positive regulation of transcription from RNA polymerase II promoter, plasma membrane, and protein binding. T cell receptor signaling pathway, programmed death-ligand 1 expression and programmed death cell receptor-1 checkpoint pathway in cancer, FOXO signaling pathway, Ras signaling pathway, interleukin-17 signaling pathway, and VEGF signaling pathway, which were selected from Kyoto Encyclopedia of Genes and Genomes, were closely related to XFZYC in the treatment of CHD. XFZYC has a potential pharmacological effect on CHD, which provides the value for further study of XFZYC's therapeutic effect on CHD.