Abstract
OBJECTIVE: Using network pharmacology and molecular docking, we explored the mechanism of Angelicae Pubescentis- (AP-) Herba Taxilli (HT) in the treatment of osteoarthritis (OA). METHODS: We selected Traditional Chinese Medicine Systems Pharmacology platform (TCMSP) to filtrate the practical components and targets of AP-HT. The disease targets of "osteoarthritis (OA)" were collected by GeneCards, DrugBank, TTD, OMIM, and PharmGKB databases, and the component-target interaction network was established by Cytoscape 3.9.1. Then, we set the protein-protein interaction (PPI) network by the STRING platform and visualized by Cytoscape 3.9.1. We also conducted Gene Ontology (GO) analysis and Kyoto Encyclopedia of Gene and Genome (KEGG) pathway enrichment analysis via the bioinformatics platform. Finally, we performed molecular docking using PyMOL 2.3.0 and AutoDock Vina software. RESULTS: 11 potential compounds were selected, and 1007 OA disease targets were collected. Ninety-four main targets of the AP-HT compound in the treatment of OA have been defined. PPI network demonstrated that JUN, RELA, TNF, IL6, MAPK1, TP53, AKT1, FOS, IL10, and MYC might serve as the critical targets of AP-HT for the treatment of OA. Moreover, membrane raft, membrane microdomain, cellular response to chemical stress, and cytokine receptor binding may play essential roles in the treatment of OA via GO analysis. The main functional pathways involved in these critical targets include fluid shear stress and atherosclerosis, lipid and atherosclerosis, IL-17 signaling pathway, age-range signaling pathway in diabetic composites, and TNF signaling pathway via KEGG analysis. The results of molecular docking showed that the critical ingredients of AP-HT had an excellent affinity to related nuclear genes.