Exploration of Hanshi Zufei prescription for treatment of COVID-19 based on network pharmacology

Objective:Network pharmacology combines drug and disease targets with biological information net-works based on the integrity and systematicness of the interactions between drugs and disease targets.This study aims to explore the molecular basis of Hanshi Zufei formula for treatment of COVID-19 based on network pharmacology and molecular docking techniques.Methods:Using TCMSP,the chemical constituents and molecular targets of Atractylodis Rhizoma,Citri Reticulatae Pericarpium,Magnoliae Officinalis Cortex,Pogostemonis Herba,Tsaoko Fructus,Ephedrae Herba,Notopterygii Rhizoma et Radix,Zingiberis Rhizoma Recens,and Arecae Semen were investigated.The pre-dicted targets of novel coronavirus were screened using the NCBI and GeneCards databases.To further screen the drug-disease core targets network,the corresponding target proteins were queried using mul-tiple databases(Biogrid,DIP,and HPRD),a protein interaction network graph was constructed,and the network topology was analyzed.The molecular docking studies were also performed between the net-work's top 15 compounds and the coronavirus(SARS-CoV-2)3CL hydrolytic enzyme and angiotensin con-version enzyme Ⅱ(ACE2).Results:The herb-active ingredient-target network contained nine drugs,86 compounds,and 49 drug-disease targets.Gene ontology(GO)enrichment analysis resulted in 1566 GO items(P＜0.05),among which 1438 were biological process items,35 were cell composition items,and 93 were molecular func-tion items.Fourteen signal pathways were obtained by enrichment screening of the KEGG pathway data-base(P＜0.05).The molecular docking results showed that the affinity of the core active compounds with the SARS-CoV-2 3CL hydrolase was better than for the other compounds.Conclusion:Several core compounds can regulate multiple signaling pathways by binding with 3CL hydrolase and ACE2,which might contribute to the treatment of COVID-19.