[Mechanism and material basis of Lianhua Qingwen capsule for improving clinical cure rate of COVID-19: a study based on network pharmacology and molecular docking technology]

Nan Fang Yi Ke Da Xue Xue Bao. 2021 Jan 30;41(1):20-30. doi: 10.12122/j.issn.1673-4254.2021.01.03.
[Article in Chinese]


Objective: To explore the potential targets, signal pathways and biological functions that mediate the effect of Lianhua Qingwen capsule in improving clinical cure rate of COVID-19 in light of network pharmacology and molecular docking technology.

Methods: TCMSP, Target, Prediction, CooLGeN, GeneCards, DAVID and other databases were searched for the active components and their target proteins from 13 herbs including Forsythia, Honeysuckle and roasted Ephedra used in Lianhua Qingwen capsule. The common target proteins, signal pathways and biological functions shared by these components and the clinical manifestations of COVID-19 (fever, cough, and fatigue) were identified to construct the network consisting of the component drugs in Lianhua Qingwen capsule, the active ingredients of, their targets of action, and the biological functions involved using Gephi software.

Results: A total 160 active components including MOL000522, and MOL003283, MOL003365, MOL003006, MOL003014 in 13 component drugs in Lianhua Qingwen capsule produced therapeutic effects against COVID-19 through 57 target proteins including MAPK1, IL6, HSP90AA1, TNF, and CCL2, involving 35 signaling pathways including NOD-like receptor signaling pathway and Toll-like receptor signaling pathway. The results of molecular docking showed that 83 chemical components had total scores no less than 5.0 for docking with 12 target proteins (including MAPK1, IL6, and HSP90AA1) with high binding activities to form stable conformations. The binding of MOL000522, MOL004989, and MOL003330 with MAPK1; MOL001495 and MOL001494 with NLRP3; MOL004908, MOL004863 and MOL004806 with HSP90AA1; MOL001749 with TLR9; and MOL001495 with AKT1 all had total scores exceeding 9.0.

Conclusions: Lianhua Qingwen capsule contains multiple effective ingredients to improve clinical cure rate of COVID-19, and its therapeutic effect is mediated by multiple protein targets, signal pathways and biological functions.

目的: 基于网络药理学和分子对接技术探讨连花清瘟胶囊提高COVID-19临床治愈率的作用靶点、信号通路和生物学功能。

方法: 利用TCMSP、SwissTarget Prediction、CooLGeN、GeneCards、DAVID等数据库,以连花清瘟胶囊中的连翘、金银花、炙麻黄等13味药来检索活性成分及其靶点蛋白,筛选与COVID-19及其临床表现(发热、咳嗽、乏力)共有的靶点蛋白及其信号通路与生物学功能,采用Gephi软件构建连花清瘟胶囊药味-活性成分-作用靶点-生物学功能网络图。

结果: 连花清瘟胶囊中的连翘、金银花、炙麻黄等13味药中的MOL000522、MOL003283、MOL003365、MOL003006、MOL003014等160个活性成分通过MAPK1、IL6、HSP90AA1、TNF、CCL2等57个靶点蛋白、NOD-like receptor signaling pathway、Toll-like receptor signaling pathway等35条信号通路发挥治疗COVID-19或干预COVID-19病变过程的作用,影响COVID-19的临床表现。分子对接

结果: 表明,MOL000522(来自连翘)、MOL001495(来自金银花)、MOL001494(来自金银花、炙麻黄)等83个化学成分与MAPK1、IL6、HSP90AA1等12个靶点蛋白的Total Score分值≥5.0,可形成稳定构象,具有较好结合活性。其中,Total Score值≥9.0的有:MOL000522(来自连翘)-MAPK1、MOL004989(来自甘草)-MAPK1、MOL003330(来自连翘)-MAPK1、MOL001495(来自金银花)-NLRP3、MOL001494(来自金银花、炙麻黄)-NLRP3、MOL004908(来自甘草、苦杏仁)-HSP90AA1、MOL004863(来自甘草)-HSP90AA1、MOL001749(来自板蓝根)-TLR9、MOL004806(来自甘草)-HSP90AA1、MOL001495(来自金银花)-AKT1。结论连花清瘟胶囊以多药味、多靶点、多信号通道和多生物学功能发挥提高COVID-19临床治愈率作用。

Keywords: Lianhua Qingwen capsule; clinical cure rate; coronavirus disease 2019; molecular docking; network pharmacology.

MeSH terms

  • COVID-19*
  • Drugs, Chinese Herbal* / pharmacology
  • Drugs, Chinese Herbal* / therapeutic use
  • Humans
  • Molecular Docking Simulation
  • SARS-CoV-2
  • Technology


  • Drugs, Chinese Herbal

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