天然产物研究与开发 ›› 2020, Vol. 32 ›› Issue (7): 1087-1098.doi: 10.16333/j.1001-6880.2020.7.001

所属专题： No.1

• 专题研究 •    下一篇

基于网络药理学和分子对接探索荆芥-防风药对治疗冠状病毒肺炎的潜在机制

黄少杰1，牟菲1，李飞1，陈海霞1,2，王文军1,2，马阳1,2，王婧雯1*，丁一1*   

  1. 1空军军医大学西京医院药剂科，西安 710032；2陕西中医药大学药学院，咸阳 712000

  • 出版日期:2020-07-28 发布日期:2020-07-30
  • 基金资助:
    (]国家自然科学基金面上项目（81774190）；国家自然科学基金青年项目（81903837）

Potential mechanism study of herbal pair Schizonepetae Herba and Saposhnikoviae Radix against coronavirus pneumonia via network pharmacology and molecular docking

HUANG Shao-jie, MU Fei, LI Fei, CHEN Hai-xia, WANG Wen-jun, MA Yang, WANG Jing-wen, DING Yi#br#   

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

  • Online:2020-07-28 Published:2020-07-30

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摘要：

本文旨在通过网络药理学和分子对接探索荆芥-防风药对治疗冠状病毒肺炎的潜在药效物质和作用靶点。首先，通过检索TCMSP、ETCM、BATMAN-TCM数据库收集荆芥-防风中活性成分及其作用靶点，并在GeneCards、OMIM、NCBI Gene数据库收集冠状病毒肺炎相关靶点。然后，两者取交集运用STRING数据库分析关键靶点间蛋白相互作用，并利用DAVID数据库进行生物功能和通路分析。最后，利用Autodock软件对潜在药效物质和关键靶点进行分子对接。本研究共收集到28个活性成分、56个关键靶点。GO功能富集收集到176个生物过程（biological process）、47个分子功能（cell compound）、36个细胞组分（molecular function）（P＜0.05）。KEGG通路富集共收集到99条通路（P＜0.05）。分子对接结果显示，潜在药效物质与关键靶点及血管紧张素转化酶II、COVID-19 main protease对接结果能量低于-5 kcal/mol。本文揭示了荆芥-防风药对治疗冠状病毒肺炎可能的潜在药效物质和作用靶点，为荆芥-防风的开发和后续研究打下了基础。

关键词: 荆芥, 防风, 网络药理学, 分子对接, 冠状病毒肺炎

Abstract:

This study aims to predict potential targets and molecular mechanisms of herbal pair Schizonepetae Herba(SH) and Saposhnikoviae Radix(SR) against coronavirus pneumonia based on network pharmacology and molecular docking.At first,the active compounds and potential targets of SH and SR were collected from TCMSP,ETCM,BATMAN-TCM,and the related targets of coronavirus pneumonia were collected from GeneCards,OMIM,NCBI Gene.And then,PPI of common targets was analyzed by STRING,GO and KEGG enrichment analysis was performed by DAVID.At last,Autodock was used for molecular docking of potential pharmacodynamic compounds and key targets.A total of 28 active compounds and 56 key targets were collected from SH and SR.GO enrichment analysis collected 176 biological processes,47 molecular functions and 36 cell compounds (P＜0.05).The results of molecular docking showed that the binding energy of potential pharmacological compounds with key targets,angiotensin converting enzyme II (ACE2) and COVID-19 main protease was lower than -5 kcal/mol.This study demonstrated the potential pharmacodynamic compounds and targets of SH and SR on treatment of coronavirus pneumonia,which laid a foundation for the development and follow-up research of SH and SR.

Key words: Schizonepetae Herba, Saposhnikoviae Radix, network pharmacology, molecular docking, coronavirus pneumonia

中图分类号:  R285

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