Elucidating the material basis and potential mechanisms of Myricaria germanica acting on rheumatoid arthritis by UPLC-Q-TOF-MS /MS and network pharmacology

Abstract

ObjectiveThis study used the UPLC-Q-TOF-MS/MS technique, network pharmacology, and molecular docking technology to elucidate the molecular mechanism of action of Myricaria germanica against rheumatoid arthritis. MethodsThe UPLC-Q-TOF MS/MS technique and Swiss Target Prediction databases were used to select active compounds for Myricaria germanica and to predict relevant targets, respectively. The targets of rheumatoid arthritis were obtained from the TTD and GeneCards databases. Constructing protein interaction networks utilizing the String database, GO functional enrichment analysis, and KEGG pathway enrichment analysis of target genes utilizing the DAVID database, constructing "component-potential target-pathway" networks utilizing Cytoscape 3.9.1 software, and finally performing molecular docking utilizing Autodock Vina and other software. ResultsMyricaria germanica screened 47 chemical components and 302 component targets, obtaining 4017 disease targets, and 32 intersection targets of chemical component targets and disease targets using the Veen diagram. PPI results demonstrate the greatest impact on TNF, VEGFA, ALB, etc. The GO enrichment analysis of 32 targets associated with rheumatoid arthritis reveals that all of these targets are associated with 129 biological processes, including the process of collagen degeneration and the positive regulation of the RNA polymerase II promoter. KEGG enrichment analysis reveals that 87 signaling pathways are involved in these rheumatoid arthritis-related targets, with the IL-17, Relaxin, and TNF signaling pathways being the most significant. As deduced from the network diagram of ingredient-potential target-pathway, the key ingredients for the treatment of rheumatoid arthritis in Myricaria germanica are Apigenin, Quillaic Acid, and Isorhamnetin, and the associated targets are MMP9, PTGS2, and TNF, with a binding energy of less than -4.25 kcal/mol. ConclusionMyricaria germanica may act on potential core targets such as TNF, PTGS2, and MMP9 through key active ingredients such as Apigenin, Quillaic Acid, and Isorhamnetin to regulate signaling pathways such as IL-17, TNF, and Relaxin to exert therapeutic effects on rheumatoid arthritis.