Investigation of Potential Monomeric Compounds of Traditional Chinese Medicine in the Treatment of Coronavirus Disease Pneumonia(COVID-19) Based on C-C Motif Chemokine 2(CCL2) Receptor
To investigate the mechanism and traditional Chinese medicine monomer compounds in the treatment of COVID-19 with C-C motif chemokine 2(CCL2) as a receptor.Methods:TCMSP was used to search for the compounds of Chinese medicine monomers acting on CCL2 receptor and for collecting their targets.In GeneCards and OMIM databases,the corresponding targets were collected with the key words of “fever”,“cough”,“pneumonia” and “coronavirus”,and “papain like protease(PLP)” and “dendritic cell specific intercellular adhesion molecule-3 binding non integrin factor(DC-SIGN)” were added as COVID-19 related targets.UniProt database corrected the gene name of the targets,and took the intersection of monomer compounds and disease targets.In order to predict the interaction mechanism of the targets,we used the STRING database and the Cytoscape 3.7.2 to construct the protein interaction(PPI) network,and the DAVID database to analyze the function enrichment of GO and the enrichment of KEGG pathway.Then all traditional Chinese medicine monomer compounds were linked to CCL2,SARS-CoV-2 3CL hydrolase and angiotensin-converting enzyme Ⅱ(ACE2) for molecular docking.Results:There are 2 monomer components and 153 intersection targets in the network of monomer targets and traditional Chinese medicine.PPI network analysis showed that the key targets were AKT1,IL6,VEGFA,etc.There were 115 GO entries,10 CCL2 entries in GO functional enrichment analysis,97 signal pathways and 9 CCL2 signal pathways in KEGG pathway enrichment analysis.The results of molecular docking showed that the affinity of the recommended Chinese medicine monomers with CCL2,SARS-CoV-2 3CL hydrolase and ACE2 was similar to that of the recommended drugs.Conclusion:Quercetin and wogonin can combine with CCL2 to act on TNF signaling pathway,Chagas disease(American trypanosomiasis) and Influenza A signaling pathway,which may play an anti-COVID-19 role.