Study on the Active Compounds in Yinlian Jiedu Decoction Treating COVID-19 Based on Network Pharmacology and Molecular Docking

ABSTRACT

Objective: To explore the potential components and mechanism of Yinlian jiedu decoction in the treatment of COVID-19. Method(s) The blood components in the formula of Yinlian jiedu decoction or compounds conforming to drug-like parameters were selected as the research objects.The components that meet the requirements in Lonicerae Japonicae Flos, Forsythiae Fructus, Bupleuri Radix, Scutellariae Radix, aboveground part of Agastache rugosa, Saposhnikoviae Radix, Menthae Haplocalycis Herba, Bombyx Batryticatus, Belamcandae Rhizoma, Platycodonis Radix, Aurantii Fructus, Fritillariae Thunbergii Bulbus, Phragmitis Rhizoma, fried Stemonae Radix, Eriobotryae Folium, Citri Reticulatae Pericarpium, Astragali Radix, Codonopsis Radix, fried Atrictylodis Macrocephalac Rhizoma, Coicis Semen, Salviae Miltiorrhizae Radix et Rhizoma, Chuanxiong Rhizama, Chebulae Fructus, Glycyrrhizae Radix et Rhizoma were searched and predicted through multiple network pharmacological data platforms.The Perl command was used to batch retrieve the upstream gene name of the prediction target in the UniProt database.The target genes were brought into the ClueGO software for GO function enrichment analysis, to explore the core metabolic pathways and signal pathways and clarify the mechanism of the treatment of COVID-19 with Yinlian jiedu decoction. Result(s) The compounds-targets network consisted of 309 compounds and 1 016 corresponding targets.The key targets involved MMP1, FASN, MPO, MMP3, NQO1, MMP12, ALOX5, PTGS2, GCLM, MMP2, EGFR, GSTP1, MET, ACEII, etc.There were 238 GO items in GO functional enrichment analysis(P<0.05), including 202 biological processes(BP), 9 cellular components(CC)and 27 molecular functions(MF).The results of molecular docking showed that puerarin had the best affinity with COVID-19. Conclusion(s) Puerarin in Yinlian jiedu decoction has a direct effect on ACEII.At the same time, multiple components of Yinlian jiedu decoction play a regulatory role in multiple pathways related to respiratory diseases by acting on multiple related targets. Copyright © 2021, Central Station of Chinese Medicinal Materials Information, National Medical Products Administration. All right reserved.