基于网络药理学与分子对接探讨乌梢蛇治疗类风湿关节炎的作用机制OA

Objective To explore the effective components and mechanism of Zaocysdhumnades in the treatment of rheumatoid arthritis based on network pharmacology and molecular docking technology.Methods The compounds of Zaocysdhumnades were screened by Herb database and literature reports,and then the molecular structure of the compounds was downloaded from PubChem database,and then imported into SwissTargetPrediction database to obtain the targets corresponding to the active ingredients,and DisGeNET and OMIM databases were used to screen the related targets of rheumatoid arthritis.In addition,the online mapping tool Venny2.1.0 was used to obtain the common targets of Zaocysdhumnades and rheumatoid arthritis.The"drug-component-target"network was constructed by Cytoscape3.10.0 software,and the protein-protein interaction network was constructed by String platform and Cytoscape3.10.0 software.The GO function and KEGG pathway enrichment analysis of the intersection targets of Zaocysdhumnades and rheumatoid arthritis were carried out by DAVID database.CB-DOCK2 was used to study the molecular docking of key components and effective targets.Results After screening,27 components and 372 potential targets,1596 rheumatoid arthritis-related targets and 99 common targets of Zaocysdhumnades-rheumatoid arthritis related were obtained.The core components in Zaocysdhumnades were β-sitosterol,adenosine,dihydroferulic acid,etc.,and the three target genes with the largest betweenness in the PPI network were GAPDH,NR3C1,and PLG.The results of GO analysis showed that in the biological process(BP),it involved the response to exogenous stimulation,proteolysis,positive regulation of gene expression,etc.In the cell component(CC),it involved plasma membrane,cytoplasm,nucleoplasm,etc.In molecular function(MF),it mainly involved enzyme binding,zinc ion binding,the same protein binding,etc.A total of 133 pathways were obtained by KEGG enrichment analysis,which mainly involved signaling pathways including apoptosis,IL-17 signaling pathway,cancer pathway,relaxin signaling pathway,etc.The results of molecular docking showed that the main active ingredients of Zaocysdhumnades could bind to the core targets respectively,and the binding energy was less than-5.0 kcal/mol.Conclusion Zaocysdhumnades may be used to treat rheumatoid arthritis by regulating the targets of GAPDH,NR3C1,and PLG,inhibiting inflammatory response and regulating immune function.