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 (M
pro).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 M
pro.The active ingredients of
Liupao tea may control HIF-1,IL-17,T cell receptors signaling pathways by binding M
pro hydrolase and acting on inflammation and immune related targets such as MAPK1,TNF to prevent COVID-19.The EGCG of M
pro activity was determined ,and the IC
50 was 3.4 μmol/L,which confirmed that EGCG was a certain inhibition effect on M
pro.