天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (7): 1214-1222.doi: 10.16333/j.1001-6880.2021.7.017

• 数据研究 • 上一篇    下一篇

基于网络药理学和分子对接技术探究红花治疗缺血性脑卒中的作用机制

梁瑞敏1,2,王凯1,2,陈悦1,2,曹金一2,乔逸2,冯智军2,杨志福2*   

  1. 1陕西中医药大学药学院,咸阳 712046;2空军军医大学西京医院药剂科,西安 710032
  • 出版日期:2021-07-28 发布日期:2021-07-30
  • 基金资助:
    国家自然科学基金(81503280,81573549)

Mechanism of safflower on ischemic stroke based on network pharmacology and molecular docking

LIANG Rui-min1,2,WANG Kai1,2,CHEN Yue1,2,CAO Jin-yi2,QIAO Yi2,FENG Zhi-jun2,YANG Zhi-fu2*   

  1. 1School of Pharmacy,Shaanxi University of Chinese Medicine,Xianyang 712046,China;2Department of Pharmacy,Xijing Hospital,Air Force Military Medical University,Xi′an 710032,China

  • Online:2021-07-28 Published:2021-07-30

摘要:

本文采用网络药理学与分子对接法探索红花治疗缺血性脑卒中的主要活性成分及作用靶点。利用TCMSP、Genecards、Venny、DAVID等数据库检索红花与缺血性脑卒中疾病的共同靶点,绘制相互作用关系网络图,并进行GO和KEGG富集分析;通过AutoDock Tools对红花主要活性成分与关键靶点进行分子对接验证。结果从TCMSP数据库收集22种红花活性成分与459个相关靶点,并在Uniprot转换靶点基因名。最终在Venny 2.1.0中得到73个红花活性成分与缺血性脑卒中疾病共同靶点,进而构建“红花-活性成分-脑缺血共同靶点”网络图。分子对接结果表明,主要活性成分分别与关键靶点结合展现出较好的亲和力。因此推断,红花的主要活性成分与关键靶点结合,进而调控AGE-RAGE、TNF和IL-17信号通路可能是红花治疗缺血性脑卒中发挥作用的重要机制。

关键词: 红花, 缺血性脑卒中, 网络药理学, 分子对接

Abstract:

In this study,network pharmacology and molecular docking were used to explore the main active components and targets of safflower in the treatment of ischemic stroke.The common targets of safflower and ischemic stroke disease were searched by TCMSP,Genecards,Venny and DAVID databases,and the interaction network diagram was drawn.GO and KEGG enrichment analysis were performed.AutoDock Tools was used to verify the molecular docking between the main active components of safflower and key targets.Twenty-two safflower active ingredients and 459 related targets were collected from TCMSP database,and the target gene names were converted by Uniprot.Then 73 common targets of safflower active ingredients and ischemic stroke disease were obtained in Venny 2.1.0,and the network diagram of “safflower-active ingredients-cerebral ischemia common target” was constructed.Molecular docking results showed that the main active components showed good affinity to key targets,respectively.Therefore,the combination of the main active components of safflower with key targets to regulate AGE-RAGE,TNF and IL-17 signaling pathways may be an important mechanism of safflower in the treatment of ischemic stroke.

Key words: safflower, ischemic stroke, network pharmacology, molecular docking

中图分类号:  R285