A study on the mechanism of preventing and treating COVID-19 with Choulingdan Cao based on network pharmacology and molecular docking
Objective:To explore the potential effect material basis and possible molecular mechanism of Choulingdan Cao(Laggerae Herba),a kind of characteristic Chinese medicinal materials in Yunnan,in preventing and treating COVID-19,so as to provide references for TCM treatment and scientific research of COVID-19.Methods:The chemical constituents and action targets of Choulingdan Cao were searched through CNKI,Wanfang,and BATMAN-TCM databases.The disease targets of COVID-19 were screened through the GeneCards database.Cytoscape software was used to construct the drug-component-target-disease network and the interaction relationship between potential targets.The core modules and action mechanism were predicted through Metascape enrichment analysis.The main active ingredients were molecularly docked with 3CLPro and ACE2 of SARS-CoV-2,respectively.Results:The data mining results showed that there were 43 chemical components and 451 drug targets of Choulingdan Cao,and 475 COVID-19 related disease targets.There were 29 intersection targets and 3 main chemical components.The key targets included CASP3,IL-6,TNF,PPARG,PTGS2,IL-1B,NOS3,IL-13,CRP,etc..A total of 78 entries were obtained from GO functional enrichment analysis,mainly involved cytokine receptor binding,receptor ligand activity,cytokine activity,ubiquitin-protein ligase binding,etc..A total of 48 signaling pathways were screened out by KEGG pathway enrichment analysis,including fluid shear stress and atherosclerosis,Kaposi sarcoma-associated herpes virus infection,AGE-RAGE signaling pathway in diabetic complications,apoptosis,hepatitis B,human cytomegalovirus infection,TNF signaling pathway,etc..The molecular docking results revealed that quercetin,pterodontic acid,β-sitosterol,tamarixin,pterodondiol,artemitin,chrysosplenetin B,ilicic acid and so on.formed hydrogen bonds with 3CLPro and ACE2,respectively,and showed good binding force.Conclusion:Choulingdan Cao may play a potential role in the prevention and treatment of COVID-19 by regulating the body's immunity and inflammation.
万方数据
维普
