Potential active compounds of Liupao tea for prevention and treatment of COVID-19 based on network pharmacology and molecular docking
10.11665/j.issn.1000-5048.20200507
- VernacularTitle:基于网络药理学和分子对接法研究六堡茶干预COVID-19的活性成分
- Author:
Danshui ZHOU
1
;
Xiaoxue CHEN
;
Zhimin WU
;
Weiju NI
;
Ruijin QIU
;
Cuiping YU
;
Lunli LAN
;
Yingfang WANG
;
Shoudeng CHEN
;
Yu ZENG
Author Information
1. 广东药科大学中药学院
- Publication Type:Journal Article
- Keywords:
Liupao tea;
COVID-19;
network pharmacology;
molecular docking;
SARS-CoV-2 3CL hydrolase
- From:
Journal of China Pharmaceutical University
2020;51(5):556-567
- CountryChina
- Language:Chinese
-
Abstract:
To investigate the material basis and mechanism of Liupao tea on preventing COVID-19 by network pharmacology and molecular docking.The active ingredients and targets of Liupao tea were searched through the literature and the TCMSP databases and the network between the two was built by Cytoscape 3.7.1.Then using GenCards platform to predict the disease targets,mapping the common targets between Liupao tea and disease.The common targets were imported into the STRING database for exploring the protein-protein interaction.Core targets were enriched by gene ontology (GO) enrichment analysis and KEGG (kyoto encyclopedia of genes and genomes) pathway enrichment analysis using DAVID database etc..Finally,the screened active components were docked with the receptor protein SARS-CoV-2 3CL hydrolase (Mpro).Six active ingredients of Liupao tea were screened,such as (-)-epigallocatechin gallate (EGCG),(+)-catechin,(-)-catechin gallate,α-spinasterol,pelargonidin chloride and squalene,and 156 targets were identified.Among them,there were 112 common targets and 38 core targets with COVID-19.GO enrichment analysis (P<0.01) involved lipopolysaccharide,cell response to hypoxia,etc..And the KEGG pathway enrichment analysis (P<0.01)was conducted to obtain the HIF-1,IL-17,T cell receptor and other signaling pathways associated with COVID-19.The results of molecular docking showed that the active ingredients of Liupao tea were well bound to the receptor protein Mpro.The active ingredients of Liupao tea may control HIF-1,IL-17,T cell receptors signaling pathways by binding Mpro hydrolase and acting on inflammation and immune related targets such as MAPK1,TNF to prevent COVID-19.The EGCG of Mpro activity was determined ,and the IC50 was 3.4 μmol/L,which confirmed that EGCG was a certain inhibition effect on Mpro.
