Investigating the Molecular Mechanism of Qianghuo Shengshi Decoction in the Treatment of Ankylosing Spondylitis Based on Network Pharmacology and Molecular Docking Analysis

Abstract

Background: Qianghuo Shengshi decoction (QHSSD), a traditional Chinese medicine formula, is used to treat ankylosing spondylitis (AS) in China. The pharmacological mechanism of QHSSD for AS remains to be clarified. In this study, we investigated the molecular mechanisms of QHSSD in the treatment of AS using network pharmacology and molecular docking. Methods: To obtain the chemical components and potential targets of QHSSD, we used the Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform (TCMSP) and SwissTargetPrediction. AS potential targets were found in the GeneCards, OMIM, and DisGenets databases. A Venn diagram was used to screen QHSSD and AS common potential targets. The STRING website and Cytoscape software were used to create and analyze protein–protein interactions and component–target networks. The DAVID database was used for the gene ontology (GO) function and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis. Molecular docking was used to visualize drug–target interactions. Results: The component–target network consisted of 119 chemical components and 193 potential targets. QHSSD was implicated in various biological processes, such as inflammation and angiogenesis, and mediated multiple signaling pathways, such as the MAPK signaling pathway. Molecular docking revealed good binding ability between medicarpin, notoptol, vitetrifolin E, and cnidilin and EGFR, TNF-α, ALB, and VEGFA. Conclusions: The chemical compositions, potential targets, and pathways involved in the QHSSD treatment of AS were successfully predicted in this study. This study provides a solid foundation for the selection of drugs to treat AS.