To explore the mechanism of Qudu Fangyi Fang(祛毒防疫方)for prevention and treatment of COVID-19 infection based on network pharmacology and molecular docking technology
Objective To explore the possible mechanism of Qudu Fangyi Fang(祛毒防疫方,QDFYF)in the prevention and treatment of COVID-19 based on network pharmacology and molecular docking.Methods The ac-tive components and target proteins of QDFYF were predicted by TCMSP and BATMAN-TCM online analysis tool.GeneCard,Therapeutic Target Database(TTD),Drugbank and Online Mendelian Genetics in Humans(OMIM)da-tabase were used to search the related targets of COVID-19.Protein-protein interaction(PPI)network was construc-ted by STRING database.The Kyoto Encyclopedia of Genes and Genomes(KEGG)and Gene Ontology(GO)were analyzed for potential therapeutic targets using the Metascape platform.The disease targets of multi-organ injury and immune injury were retrieved,and by mapping with QDFYF the percentage of intersection targets in QDFYF targets was calculated.To verify the molecular docking of core components and recommended drugs with the potential tar-gets of anti-COVID-19 drugs such as 3C-like protease,angiotensin converting enzyme Ⅱ and receptor binding do-main of Omicron virus spike protein.Results There were 286 active ingredients,1649 targets and 37 core targets obtained for the prevention and treatment of COVID-19 in QDFYF.KEGG analysis showed 220 signaling pathways(P＜0.05);GO analysis showed 2409 biological processes,116 cell compositions and 221 molecular functions(P＜0.05).QDFYF had many common targets with various organ injury targets and immune injury targets,and the per-centage of common targets was higher than 20％.Molecular docking results showed that the absolute values of bin-ding energies of the receptor binding domain of 3C similar protease,angiotensin converting enzyme Ⅱ and Omicron virus spike protein with quercetin and glycyrillin were all greater than 0.7 kcal/mol,showing good affinity.Conclu-sion QDFYF can protect cardiovascular system,immune system and various organs through"multicomponent-mul-titarget-multipathway"to prevent and treat COVID-19.
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