Exploring active compounds of Da-Yuan-Yin in treatment of COVID-19 based on network pharmacology and molecular docking method / 中草药

ABSTRACT

Objective: To explore the active compound of Da-Yuan-Yin for treatment of coronavirus disease 2019 (COVID-19). Methods: Based on traditional Chinese medicine system pharmacology platform (TCMSP), the chemical composition and targets of Arecae Semen, Magnoliae Officinalis Cortex, Tsaoko Fructus, Anemarrhenae Rhizoma, Paeoniae Radix Alba, Scutellariae Radix, and Glycyrrhizae Radix et Rhizoma were screened. The targets of corresponding gene were searched through UniProt, GeneCards databases, and then Cytoscape3.2.1 was used to build compound-targets (genes) networks. The enrichment of gene ontology (GO) function analysis by DAVID and the pathway enrichment analysis by Kyoto Encyclopedia of Genes and Genomes (KEGG) were carried out, the mechanism of its action was predicted. Results: The compound-target network contained 141 compounds and 267 corresponding targets, and the key targets involved PTGS2, HSP90AA1, ESR1, AR, NOS2, etc. The function enrichment analysis of GO was 522 (P < 0.05), of which there were 421 biological processes (BP) items, and 38 related items of cell composition (CC),and 63 molecular function (MF) items. There were 25 signal pathways (P < 0.05) in the KEGG pathway enrichment screening, involving small cell lung cancer, non-small cell lung cancer and T cell receptor signaling pathways, etc. The results of molecular docking showed that the affinity of quercetin, kaempferol, baicalin and other core compounds was similar to recommended drugs recommended in the treatment of COVID-19. Conclusion: The active compounds in Da-Yuan-Yin may regulate multiple signaling pathways by binding angiotensin converting enzyme II (ACE2) and acting on targets such as PTGS2, HSP90AA1 and ESR1 to inhibit COVID-19.