HUANG Guangwei, CHEN Fengchen, LIU Yu, et al. Predictive analysis of active compounds in Qinsu Capsule for prevention of COVID-19 based on network pharmacology and molecular docking[J]. Shanghai Journal of Traditional Chinese Medicine, 2020,54(10):1-11.
HUANG Guangwei, CHEN Fengchen, LIU Yu, et al. Predictive analysis of active compounds in Qinsu Capsule for prevention of COVID-19 based on network pharmacology and molecular docking[J]. Shanghai Journal of Traditional Chinese Medicine, 2020,54(10):1-11. DOI: 10.16305/j.1007-1334.2020.2005191.
Objective:To explore the active compounds of Qinsu Capsule for treatment of the COVID-19. MethodsThe compounds and action targets of four herbal medicines(Scutellariae Radix,Perillae Fructus,Sophorae Flavescentis Radix and Radix Salviae)in Qinsu Capsule were collected by TCMSP. The targets of COVID-19 were queried by the UniProt and GeneCards and OMIM database. Then,the same targets were screened from Qinsu Capsule and COVID-19.The STRING platform was used to build the target PPI network. DAVID was used to perform GO biological processes and KEGG pathway enrichment analysis. The key compounds were combined with SARS-CoV-2 3CL hydrolase and ACE2 through molecular docking. Results:Results showed that the “herbal medicine-compound-target” network contained 121 compounds and 274 targets,including 14 key compounds and 33 key targets.GO function enrichment analysis revealed 527 items,including response to drug,inflammatory response,positive regulation of transcription from RNA polymerase Ⅱ promoter,etc. KEGG pathway enrichment screened 111 signal pathways,then collected 20 signal pathways including Hepatitis B,Influenza A,Tuberculosis,etc. Most of signal pathways are related to viral infection.The results of molecular docking showed that the key compounds had a certain degree of affinity with SARS-CoV-2 3CL hydrolase and ACE2.The key compounds had similar affinities with those recommended by COVID-19. Conclusion:The effective compounds in Qinsu Capsule regulate multiple signaling pathways via binding SARS-CoV-2 3CL hydrolase and ACE2 and acting on targets such as IL-6,TNF,TP53 for the prevention of COVID-19.