Network pharmacology combined with molecular docking and experimental validation to explore the potential mechanism of against ankylosing spondylitis.

BACKGROUND

() is frequently employed in the treatment of ankylosing spondylitis (AS). However, the primary constituents, drug targets, and mechanisms of action remain unidentified.

METHODS

In this study, various public databases and online tools were employed to gather information on the compounds of , drug targets, and disease targets associated with ankylosing spondylitis. The intersection of drug targets and disease targets was then determined to identify the common targets, which were subsequently used to construct a protein-protein interaction (PPI) network using the STRING database. Network analysis and the analysis of hub genes and major compounds were conducted using Cytoscape software. Furthermore, the Metascape platform was utilized for Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses. Molecular docking studies and immunohistochemical experiments were performed to validate the core targets.

RESULTS

The network analysis identified 2-Methoxycinnamaldehyde, cinnamaldehyde, and 2-Hydroxycinnamaldehyde as the major effective compounds present in . The PPI network analysis revealed PTGS2, MMP9, and TLR4 as the most highly correlated targets. GO and KEGG analyses indicated that exerts its therapeutic effects in ankylosing spondylitis through various biological processes, including the response to hormones and peptides, oxidative stress response, and inflammatory response. The main signaling pathways involved were IL-17, TNF, NF-kappa B, and Toll-like receptor pathways. Molecular docking analysis confirmed the strong affinity between the key compounds and the core targets. Additionally, immunohistochemical analysis demonstrated an up-regulation of PTGS2, MMP9, and TLR4 levels in ankylosing spondylitis.

CONCLUSIONS

This study provides insights into the effective compounds, core targets, and potential mechanisms of action of in the treatment of ankylosing spondylitis. These findings establish a solid groundwork for future fundamental research in this field.