Based on compound network pharmacology and molecular docking technology,explore the mechanism of Wumen Tongluo Jiedu Decoction in the treatment of ankylosing spondylitis
Objective To explore the mechanism of Wumen Tongluo Jiedu Decoction in treating ankylosing spondylitis(AS)by network pharmacology and molecular docking technology.Methods TCMSP,TCMID and BATMAN-TCM databases were used to screen the related active ingredient and targets in Tongluo Jiedu Decoction;Collect AS related targets using GeneCards,Drugbank,and TTD databases;Obtain the intersection target of Tongluo Jiedu Decoction and AS using Venny2.1.0 software;construct network model of active ingredient-intersection targets,the top 5 were selected as the core active ingredients through the Degree value;Build a protein-protein interaction(PPI)network of intersecting targets through the STRING database;Import the PPI network into Cytoscape 3.8.0 and use the CytoHubba plugin to analyze the PPI network,with the top 10 targets with Degree values as the core targets;Perform GO analysis and KEGG analysis on core targets through the R language plugin.Use"AutoDock Vina1.1.2"software to perform Molecular Docking between core target and core active ingredient.Results 127 chemical components of Tongluo Jiedu Decoction were screened,with 442 targets,2 475 AS disease targets,and 128 intersection targets.The GO analysis results showed that the biological process of treating AS with Tongluo Jiedu Decoction mainly involves inflammatory reactions,cell apoptosis and metabolism,and immune regulation;the KEGG analysis results showed that the main pathways were AGE-RAGE signaling pathway,IL-17 signaling pathway,HIF-1 signaling pathway,etc.Molecular Docking further confirmed the interaction between the core target and the core active component,in which TNF-α、MAPK1 and MAPK3 have strong binding capacity with the core components Quercetin,Luteolin,Naringenin,Kaempferol,etc.Conclusion This study predicts that Wumen Tongluo Jiedu Decoction may regulate multiple signal pathways through the action of active ingredient such as Quercetin,Luteolin,Naringenin,Kaempferol,etc.on TNF,CTNNB1,ESR1,MAPK3,MAPK1 and other targets,and finally exert its anti-inflammatory and immune regulating functions.This study can provide basis and ideas for further research on the molecular mechanism of Tongluo Jiedu Decoction in treating AS in the future.
NETL
NSTL
万方数据
维普
