天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (3): 500-509.doi: 10.16333/j.1001-6880.2021.3.018

所属专题: No.1

• 数据研究 • 上一篇    下一篇

基于网络药理学与分子对接技术的清瘟护肺颗粒防治新型冠状病毒肺炎(COVID-19)的潜在药效物质研究

刘琪琪1,李纯1,周洁1,孙婷婷2,狄志彪2,李晔1,2,刘洋2*,张红2*   

  1. 1陕西中医药大学药学院,咸阳 712046;2陕西省中医药研究院,西安 710003
  • 出版日期:2021-03-28 发布日期:2021-04-01

Study on potential pharmacodynamic substances of Qingwen Hufei granules for prevention and treatment of COVID-19 based on network pharmacology and molecular docking

LIU Qi-qi1,LI Chun1,ZHOU Jie1,SUN Ting-ting2,DI Zhi-biao2,LI Ye1,2,LIU Yang2*,ZHANG Hong2*   

  1. 1Shaanxi University of Chinese Medicin,Xianyang 712046,China;2Shaanxi Academy of Traditional Chinese Medicine,Xi’an 710003,China

  • Online:2021-03-28 Published:2021-04-01

摘要:

本文通过网络药理学和分子对接技术探讨清瘟护肺颗粒防治新型冠状病毒肺炎(COVID-19)的潜在药效物质。首先,通过TCMSP数据库,BATMAN-TCM数据库及TCMIP数据库检索清瘟护肺颗粒中十六味药的化学成分及作用靶点,利用GeneCards和OMIM数据库检索COVID-19的相关疾病靶点。然后,通过venny2.1.0获取清瘟护肺颗粒防治COVID-19的潜在靶点,利用R语言对潜在靶点进行GO功能和KEGG通路富集分析,并结合文献对富集所得通路进行分析。最后,利用Cytoscape3.7.1软件构建网络图,采用AutoDock4.2.1软件评价清瘟护肺颗粒中潜在药效成分和新型冠状病毒SARS-CoV-2 3CL水解酶、血管紧张素转化酶II(ACE2)和RNA依赖的RNA聚合酶(RdRp)的结合作用。网络药理学得到清瘟护肺颗粒防治COVID-19的473个活性成分和123个靶点,KEGG结果及文献分析预测到清瘟护肺颗粒可通过调控MAPK、小细胞肺癌、肺结核、PI3K-AKT等多条信号通路而发挥作用,分子对接结果显示清瘟护肺颗粒中潜在药效成分和SARS-CoV-2 3CL水解酶、ACE2 及RdRp具有良好的亲和性。本研究较为全面揭示了清瘟护肺颗粒治疗COVID-19“多成分、多靶点、多通路”的特点,为深入探讨清瘟护肺颗粒治疗COVID-19的作用机制提供参考依据。

关键词: ">新型冠状病毒肺炎, 清瘟护肺颗粒, 网络药理学, 分子对接

Abstract:

This study aims to predict potential targets and molecular mechanisms of Qingwen Hufei granules in the treatment of COVID-19 based on network pharmacology and molecular docking.At first,the active compounds and potential targets of sixteen Chinese medicines in Qingwen Hufei granules were collected from TCMSP,BATMAN-TCM and TCMIP database.The related targets of COVID-19 were searched by GeneCard and OMIM database.And then,the potential targets of Qingwen Hufei granules in the treatment of COVID-19 were obtained by venny2.1.0.The potential targets were analyzed by GO function enrichment analysis and KEGG pathway enrichment analysis with R platform,and the related pathways were analyzed combined with literatures.At last,Cytoscape3.7.1 software was used to construct network diagram.The ability to combine main active compounds with SARS-CoV-23CL hydrolase,angiotensin converting enzyme II (ACE2) and RNA-dependent RNA polymerase virus (RdRp) were evaluated by AutoDock4.2.1software.The 473 active compounds and 123 targets of Qingwen Hufei granules in the treatment of COVID-19 were obtained through network pharmacological analysis,the KEGG and literature analysis showed that Qingwen Hufei granules can play a role by regulating many related pathways,such as MAPK,small cell lung cancer,pulmonary tuberculosis,PI3K-AKT pathways and so on.Molecular docking results showed that the core components had good affinity with the SARS-CoV-2 3CL hydrolase,ACE2 and RdRp.This study demonstrated the 15 main active compounds of Qingwen Hufei granules may act on 15 important targets such as MAPK1,MAPK3,RELA and IL6 by inhibiting the binding of SARS- CoV-2 3CL hydrolase,ACE2 and RdRp,regulate multiple signal pathways,and achieve the effect of prevention and treatment of COVID-19.This study reveals the characteristics of Qingwen Hufei granules in treating COVID-19 "multi-component,multi-target,multi-channel",which provide a reference for in-depth discussion of the mechanism of action of Qingwen Hufei granules in the treatment of COVID-19.

Key words: COVID-19, Qingwen Hufei granules, network pharmacology, molecular docking

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