Investigation of potential Chinese materia medica and its monomers in treatment of coronavirus disease 2019 (COVID-19) based on angiotensin converting enzyme II (ACE2) receptor / 中草药

ABSTRACT

Objective: To investigate the mechanism of treating COVID-19 with traditional Chinese medicine and monomers with ACE2 as receptor. Methods: Chinese materia medica and monomers acting on angiotensin converting enzyme II (ACE2) receptor was retrieved by TCMSP database. UniProt, GeneCards and other databases were used to query the gene names corresponding to the target of Chinese medicine monomer, and then Cytoscape 3.6.1 was used to construct the compound-target (gene) network. DAVID was used to carry out the gene ontology (GO) functional enrichment analysis and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment analysis to predict its mechanism of action. Results: There were 54 targets in the puerarin-target network, including AKT1, VEGFA, TNF, etc. GO function enrichment analysis revealed 554 GO items (P < 0.05), including 486 biological process (BP) items, 26 cell component (CC) items, and 42 molecular function (MF) items. There were 162 signaling pathways (P < 0.05) involved in small cell lung cancer, non-small cell lung cancer, renin-angiotensin system pathway, etc. The results of molecular docking showed that the affinity of puerarin with ACE2 and hydrolase of SARS-CoV-2 was similar to the recommended drugs. Conclusion: Puerarin may regulate multiple signaling pathways by binding ACE2 to AGTR1, NOS3, HIF1A and other targets and regulating multiple signaling pathways, which may have therapeutic effects on COVID-19.