天然产物研究与开发 ›› 2022, Vol. 34 ›› Issue (7): 1223-1233.doi: 10.16333/j.1001-6880.2022.7.016

• 数据研究 • 上一篇    下一篇

基于网络药理学和分子对接探讨黄芪治疗病毒性心肌炎的作用机制

李中豪1,2，顾凯元1,3，任晋宏1*   

  1. 1山西中医药大学，晋中 030619；2南京中医药大学，南京 210023；3沈阳药科大学，沈阳 110016
  • 出版日期:2022-07-28 发布日期:2022-07-25
  • 基金资助:
    国家国际合作专项（2013DFA30700）；国家自然科学基金（81703959）；山西省应用基础研究项目（20180D221437）；山西中医药大学科技创新能力培育计划（2019PY-138）

Study on the mechanism of Astragali Radix in the treatment of viral myocarditis based on network pharmacology and molecular docking

LI Zhong-hao1,2,GU Kai-yuan1,3,REN Jin-hong1*   

  1. 1Shanxi University of Chinese Medicine,Jinhong 030619,China;2Nanjing University of Chinese Medicine,Nanjing 210023,China; 3Shenyang Pharmaceutical University,Shenyang 110016,China
  • Online:2022-07-28 Published:2022-07-25

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摘要：

本文基于网络药理学方法探讨黄芪治疗病毒性心肌炎的潜在作用机制。通过TCMSP数据库和疾病数据库，分别检索并筛选得到黄芪治疗病毒性心肌炎的潜在作用靶点，利用Cytoscape 3.7.1构建“黄芪活性成分-病毒性心肌炎-靶点”网络、蛋白互作网络，然后利用R语言进行GO功能和KEGG通路富集分析，并通过Sybyl-X 2.0对重要黄芪活性成分和靶点进行分子对接。结果表明，黄芪活性成分22个，关键靶点97个，共涉及1 327个生物学过程，29个细胞组分，66个分子功能及90条信号通路。分子对接结果显示异微凸剑叶莎醇与TP53结合最好。本研究初步探讨了黄芪治疗病毒性心肌炎的潜在作用靶点及重要信号通路，为后续提供了新的思路。

关键词: 黄芪, 病毒性心肌炎, 网络药理学, 分子对接

Abstract:

This paper explores the potential mechanism of Astragali Radix in the treatment of viral myocarditis by network pharmacology.Through TCMSP database and disease database,the potential targets of Astragali Radix in the treatment of viral myocarditis were retrieved and screened,respectively,and Cytoscape 3.7.1 was used to construct the “Astragali Radix active ingredient-viral myocarditis-target” network and protein interaction network,followed by GO function and KEGG pathway enrichment analysis using R language,and molecular docking of important Astragali Radix active components and targets by Sybyl-X 2.0.The results showed that there were 22 active components and 97 key targets of Astragali Radix,involving a total of 1 327 biological processes,29 cellular components,66 molecular functions and 90 signaling pathways.Molecular docking results showed that (3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol had the best binding to TP53.This study initially explored the potential targets and important signaling pathways of Astragali Radix for the treatment of viral myocarditis,which provided new ideas for futher reseach.

Key words: Astragali Radix, viral myocarditis, network pharmacology, molecular docking

中图分类号:  R285

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