Prediction of the mechanism of Shentong Zhuyu decoction in treating neuropathic pain based on network pharmacology and molecular docking
Objective:To explore the mechanism of Shentong Zhuyu decoction in the treatment of neuropathic pain by network pharmacology and molecular docking.Methods:The principal components and corresponding protein targets of Shentong Zhuyu decoction were searched on TCMSP and HERB,the targets related to neuropathic pain were searched in GeneCards and OMIM databases,and the intersection of drug targets and disease targets were obtained.The"TCM-Active ingredients-Target"network was constructed by Cytoscape 3.8.0.The coincidence target was imported into STRING database to construct a protein-protein interaction(PPI)network.At the same time,the Analyze Network plugin in Cytoscape 3.8.0 software was used to calculate the topology parameters of nodes in the network and filter out the core targets that play an important role in the network.We further performed GO and KEGG enrichment analysis on these targets.Finally,molecular docking study was performed using the AutoDock Vina 1.1.2 platform to predict the binding degree between these core targets and active compounds.Results:One hundred ninety-nine active ingredients and 478 targets of Shentong Zhuyu decoction were obtained.There were 1902 targets related to neuropathic pain and 122 intersection targets between drugs and diseases.Among them,STAT3,IL-6,MAPK1,MAPK3,TNF and other targets play an important role in the bi-ological network of Shentong Zhuyu decoction that interfere with neuropathic pain,mainly involving MAPK,cAMP,IL-17 and other signaling pathways.Molecular docking results showed that the active compounds of Shentong Zhuyu decoction had high binding ability with MAPK3,FOS,IFNG and other key targets.Conclusion:Shentong Zhuyu decoction can produce an analgesic effect on neuropathic pain through multi-target and multi-pathway,which provide a new idea for the mechanism of action of Shentong Zhuyu decoction in the treatment of neuropathic pain.
NETL
NSTL
万方数据
维普
