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

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

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1327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。

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 1327 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.