天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (5): 859-867.doi: 10.16333/j.1001-6880.2021.5.018

• 数据研究 • 上一篇    下一篇

基于网络药理学和分子对接探讨金钱草治疗痛风的作用机制

王佰灵1,2,罗伦1,2,戈振凯1,邱婧然1,王源1,黄婉君1,郝新才1,2,3,赵永恒1,2,3*   

  1. 1湖北医药学院药学院;2武当特色中药研究湖北省重点实验室;3湖北省药用植物综合利用工程技术研究中心,十堰442000
  • 出版日期:2021-05-28 发布日期:2021-06-01
  • 基金资助:
    湖北省教育厅科学技术研究项目(B2019105,B2020104);十堰市科技局科研项目(19Y21);国家级大学生创新创业训练计划(202010929011)

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

摘要:

本研究采用网络药理学和分子对接方法探讨金钱草治疗痛风的作用机制。通过检索TCMSP、TCMID、ETCM、Sym-Map、BATMAN-TCM数据库,并在PubMed、中国知网、万方数据库进行文献挖掘,获取金钱草活性成分;通过GeneCards、TTD、OMIM和DisGeNET数据库收集痛风靶点,并将活性成分靶点与疾病靶点取交集,得到金钱草治疗痛风的预测靶点;采用Cytoscape软件构建活性成分-预测靶点的网络;应用STRING数据库和Cytoscape软件构建靶点蛋白互作网络;采用分子对接对网络分析结果进行验证;通过RStudio软件进行GO和KEGG通路的富集分析。结果筛选得到金钱草15个活性成分,涉及99个作用靶点,其中,主要活性成分包括槲皮素、山奈酚、异鼠李素等;核心靶点包括IL6、AKT1、MAPK8、IL1B、JUN、MAPK1、VEGFA、CXCL8、PTGS2、EGF、MMP9、RELA、CCL2等;分子对接显示主要活性成分与核心靶点具有较好的结合活性。富集到GO生物过程(biological process)1 999条、分子功能(molecular function)137条、细胞组分(cellular component)55条;KEGG通路133条,包括TNF、IL-17等信号通路。本研究初步揭示了金钱草可能通过多个成分,多个靶点,多条信号通路协同发挥治疗痛风的作用,为其深入研究提供了基础。

关键词: 网络药理学, 分子对接, 金钱草, 痛风, 作用机制

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

中图分类号:  R285