| To explore the material basis of pharmacodynamics and mechanism of Ganmao Qingre Granules in the prevention and treatment of corona virus disease 2019(COVID-19) based on network pharmacology.Methods:The chemical ingredients and drug targets of various Chinese medicines in Ganmao Qingre Granules were retrieved by Traditional Chinese Medicine System Pharmacology Database and Analysis Platform(TCMSP),and the related targets of COVID-19 were retrieved in GeneCards database by using “Novel Corona Virus Pneumonia” as the key words.The common targets from the both screenings were imported into Cytoscape3.7.2 software for visualization,then the key components and key targets were obtained.Then the common targets were imported into the STRING database for protein interaction analysis.DAVID database and R language were used to perform the GO function enrichment analysis and KEGG pathway enrichment analysis of common targets.Finally,12 key compounds screened from the “herb-ingredient-target” network of Ganmao Qingre granule were selected as ligands,and angiotensin converting enzyme-related carboxypeptidase(ACE2) and SARS-CoV-2 3CL pro hydrolase were used as receptors for molecular docking.Results:A total of 152 chemical components and 293 related targets in the compound were screened out,among which 59 were common targets with COVID-19 and 86 corresponding active components.Core targets included PTGS2,PTGS1,DPP4,F10,NOS2,TP53,TNF,key components included β-carotene,quercetin,luteolin,kaempferol,naringenin,acacetin,aloe-emodin,puerarin,isorhamnetin,formononetin,dihydrosanguinarine and β-sitosterol.42 GO entries were obtained by GO enrichment analysis,and 48 related pathways were obtained by KEGG enrichment analysis,including apoptosis pathway,cancer pathway and so on.Molecular docking studies showed that the key chemical components of Ganmao Qingre granule combined well with SARS-CoV-2 3CL pro hydrolase and ACE2,even better than some clinical drugs.Conclusion:Ganmao Qingre granule can regulate the apoptosis pathway,cancer pathway as well as the expression of PTGS2,PTGS1,DPP4 and other proteins through active ingredients such as quercetin,luteolin,kaempferol,acacetin,naringenin to control the cell growth,apoptosis and immuno-inflammatory reaction to treat COVID-19.Meanwhile,the key components of Ganmao Qingre granule may block the invasion and proliferation of novel coronavirus by acting on SARS-CoV-2 3CL pro hydrolase and ACE2. |
