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.

Xinrui Li;Zishuai Wen;Mingdong Si;Yuxin Jia;Huixian Liu;Yuguang Zheng;Donglai Ma

School of Pharmacy,Hebei University of Chinese Medicine,Shijiazhuang 050200,China;Traditional Chinese Medicine Processing Technology Innovation Center of Hebei Province,Shijiazhuang 050091,China;Hebei Higher Education Institute Applied Technology Research Center on TCM Formula Preparation,Shijiazhuang 050091,China

中草药（英文版）

[1]Xinrui Li;Zishuai Wen;Mingdong Si;Yuxin Jia;Huixian Liu;Yuguang Zheng;Donglai Ma-.Exploration of Hanshi Zufei prescription for treatment of COVID-19 based on network pharmacology)[J].中草药（英文版）,2022(02):294-302

Hanshi,Zufei,systematicness,Magnoliae,Officinalis,Pogostemonis,Tsaoko,Ephedrae,Notopterygii,Zingiberis,Recens,Arecae,HPRD

Exploration,prescription,treatment,network,pharmacology,Objective,Network,combines,disease,targets,biological,information,works,integrity,interactions,between,drugs,This,study,aims,explore,molecular,basis,formula,docking,techniques,Methods,Using,TCMSP,chemical,constituents,Atractylodis,Rhizoma,Citri,Reticulatae,Pericarpium,Cortex,Herba,Fructus,Radix,Semen,were,investigated,dicted,novel,coronavirus,screened,using,NCBI,GeneCards,databases,To,further,core,corresponding,proteins,queried,Biogrid,DIP,graph,was,constructed,topology,analyzed,studies,also,performed,compounds,SARS,CoV,3CL,hydrolytic,enzyme,angiotensin,version,ACE2,Results,herb,active,ingredient,contained,nine,ontology,enrichment,analysis,resulted,items,among,which,process,cell,composition,func,Fourteen,pathways,obtained,by,screening,results,showed,that,affinity,hydrolase,better,than,other,Conclusion,Several,can,regulate,multiple,signaling,binding,might,contribute

0.458859