天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (11): 1957-1968.doi: 10.16333/j.1001-6880.2021.11.019

• 数据研究 • 上一篇    下一篇

基于网络药理学与分子对接探讨连花清瘟胶囊入血成分干预细胞因子风暴防治新型冠状病毒肺炎的作用机制

王海娟1,韩玉洁1,张晓雪1,李文瑾1,郭秋红1,2,3*   

  1. 1河北中医学院;2河北省中药组方制剂技术创新中心;3河北省高校中药组方制剂应用技术研发中心,石家庄 050200
  • 出版日期:2021-11-28 发布日期:2021-12-02
  • 基金资助:
    河北省科技厅重点研发计划民生科技专项(20277712D)

Study on the mechanism of Lianhua Qingwen capsule absorbed components in prevention and treatment of COVID-19 by intervening on cytokines storm based on network pharmacology and molecular docking

WANG Hai-juan1,HAN Yu-jie1,ZHANG Xiao-xue1,LI Wen-jin1,GUO Qiu-hong1,2,3*   

  1. 1Hebei University of Chinese Medicine;2Hebei Technology Innovation Center of TCM Formula Preparations;3Hebei Higher Education Institute Applied Technology Research Center on TCM Formula Preparation,Shijiazhuang 050200,China
  • Online:2021-11-28 Published:2021-12-02

摘要:

利用网络药理学与分子对接从细胞因子风暴角度分析连花清瘟胶囊入血成分干预新型冠状病毒肺炎(COVID-19)的可能作用机制。通过文献挖掘确定连花清瘟胶囊入血成分,借助TCMSP和BATMAN-TCM数据库检索连花清瘟胶囊入血成分相关作用靶点;利用GeneCards、OMIM和Drugbank数据库筛选COVID-19与细胞因子风暴相关靶点;通过String数据库构建蛋白互作PPI网络;应用DAVID数据库进行GO分析和KEGG通路分析;使用Cytoscape 3.8.0软件构建网络图;通过AutoDock软件进行分子对接;此外,检索多器官组织损伤、免疫损伤和SARS相关靶点,并与细胞因子风暴取交集。共收集17个连花清瘟胶囊入血成分,获得相应靶点237个,与疾病相交集靶点得到47个,筛选出22个核心靶点;GO分析和KEGG通路分析分别获得174个和83个条目(P < 0.01);分子对接结果显示Emodin、Formononetin、Rutin、Gallic acid、Liquiritigenin核心化合物与AKT1、IL-6、TP53、JUN、TNF核心靶点有良好的结合能力;连花清瘟胶囊入血成分与多器官组织损伤及免疫损伤相交集靶点比例1.6%~2.0%,与SARS交集靶点比例4.3%。连花清瘟胶囊入血成分干预细胞因子风暴防治COVID-19通过多成分、多靶点、多通路协同发挥作用,其作用机制可能与清除抗原、调节免疫和保护组织器官有关。

关键词: 连花清瘟胶囊, 入血成分, 新型冠状病毒肺炎, 细胞因子风暴, 网络药理学, 分子对接

Abstract:

To analyze the possible mechanism of the intervention of absorbed components of Lianhua Qingwen Capsule on COVID-19 from the perspective of cytokine storm based on network pharmacology and molecular docking.Through literature mining,the components of Lianhua Qingwen capsules into blood were determined,and the related action targets of the components were searched by TCMSP and BATMAN-TCM databases.The related targets of COVID-19 and cytokine storm were screened by GeneCards,OMIM and Drugbank databases.The protein interaction PPI network was constructed through String database.DAVID database was used for GO analysis and KEGG pathway analysis.Cytoscape 3.8.0 software was used to build the network diagram.Molecular docking was performed by AutoDock software.In addition,multiple organ tissue injury,immune injury and SARS related targets were retrieved and intersected with cytokine storm.A total of 17 absorbed components of Lianhua Qingwen Capsules were collected,237 corresponding targets and 47 targets intersected with diseases obtained,and 22 core targets screened out.GO analysis and KEGG pathway analysis presented 174 entries and 83 entries respectively (P < 0.01).The molecular docking results showed that the compounds of Emodin,Formononetin,Rutin,Gallic acid,Liquiritigenin had good binding ability with the core target of AKT1,IL-6,TP53,JUN,TNF.The proportion of intersecting target of Lianhua Qingwen Capsule and multiple organ tissue injury and immune injury was 1.6%-2.0%,and the proportion of intersecting target and SARS was 4.3%.Absorbed components of Lianhua Qingwen Capsule could effectively prevent and treat COVID-19 by intervening cytokine storm through multi-component,multi-target and multi-pathway synergistic action,and its mechanism may be related to antigen-scavenging,immune-regulating and tissue and organ protection.

Key words: Lianhua Qingwen Capsule, absorbed components, COVID-19, cytokine storm, network pharmacology, molecular docking

中图分类号:  R285