NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2021, Vol. 33 ›› Issue (5): 859-867. doi: 10.16333/j.1001-6880.2021.5.018

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Action mechanism of Lysimachiae Herba in the treatment of gout based on network pharmacology and molecular docking

WANG Bai-ling 1,2,LUO Lun1,2,GE Zhen-kai1,QIU Jing-ran1,WANG Yuan1,HUANG Wan-jun1,HAO Xin-cai1,2,3,ZHAO Yong-heng1,2,3*#br#

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  1. 1School of Pharmaceutical Sciences,Hubei University of Medicine;2Hubei Key Laboratory of Wudang Local Chinese Medicine Research;
    3Hubei Provincial Technology and Research Center for Comprehensive Development of Medicinal Herbs,Shiyan 442000,China
  • Online:2021-05-28 Published:2021-06-01

Abstract:

To explore the action mechanisms of Lysimachiae Herba for the treatment of gout disease,network pharmacology and molecular docking method were applied.Ingredients of Lysimachiae Herba and drug targets were detected and fished based on TCMSP,TCMID,ETCM,Sym-Map,BATMAN-TCM database,and the literature data from PubMed,CNKI,and WANFANGD database.The targets related to gout were searched based on GeneCards,TTD,OMIM,and DisGeNET database.The ingredients-gout-target targets were collected by matching ingredients -targets and disease-targets.The ingredients-targets network and protein interaction network (PPI) was drawn through the STRING database and Cytoscape software.The molecular docking was carried out to verify the results of network analysis.Gene ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed by utilizing the CludterProfiler Software package of RStudio software.15 active ingredients,including quercetin,kaempferol,isorhamnetin,etc.,and 99 important targets,including IL6,AKT1,MAPK8,IL1B,JUN,MAPK1, VEGFA,CXCL8,PTGS2,EGF,MMP9,RELA,CCL2,etc.were fished out.Docking results showed that the predicted active ingredients had a good binding activity with the key targets.GO enrichment items were obtained,including the 1 999 biological process,137 molecular functions,and 55 cellular components.And 133 KEGG pathways were obtained,including the TNF signaling pathway,IL-17 signaling pathway,etc.The study revealed that Lysimachiae Herba may play therapeutic effect of gout disease through regulating multiple ingredients,multiple pathways,and multiple targets,which provide a basis for the further study of Lysimachiae Herba.

Key words: network pharmacology, molecular docking, Lysimachiae Herba, gout, action mechanism

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