Exploring the Molecular Mechanism of Treatment for Sepsis with Xijiao Dihuang Detection Based on Network Pharmacology and Molecular Docking
Objective To explore the main efficacy of Xijiao Dihuang Decoction based on network pharmacology and molecular docking.Method Through literature search and utilizing the TCSMP and BATMAN-TCM databases,the active ingredients and potential targets of Xijiao Dihuang Decoction were screened and predicted.Collect sepsis related genes using GeneCard and DisGeNET databases.Draw a protein-protein interaction(PPI)network of potential targets through a STRING database,use MCODE analysis to obtain key gene clusters,then use CytoHubba to analyze gene clusters to obtain core gene tar-gets,and use MOE software for molecular docking verification.Cluster Profiler package is used for gene ontology(GO)and Kyoto encyclopedia database of genes and genomes(KEGG)enrichment analysis.Construct a network of Xijiao Dihuang Decoction-active ingredients-disease-target genes using Cytoscape 3.8 software.Result 38 active ingredients and 138 main targets were selected from Xijiao Dihuang Decoction,which mainly participate in regulating various human signaling pathways such as interleukin 17(IL-17)signaling pathway and tumor necrosis factor(TNF)signaling pathway.JUN,RELA,and IL-6 are the core targets,among which hexanal,paeoniflorin,quercetin,tannic acid,baicalin,kaempferol,and caryophyllene are the main active ingredients that exert their effects in Xijiao Dihuang Decoction.Molec-ular docking results show that they can achieve stable binding with JUN,RELA,and IL-6 through the combined effect of hydrogen bonding,carbon hydrogen bonding,and hydrophobic interactions.Conclusion By systematically exploring the main active ingredients of Xijiao Dihuang Decoction and their relationship with its target and sepsis,scientific theoretical basis is provided for the medication of Xijiao Dihuang Decoction,and reference value is also provided for in-depth research on its active ingredients.
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