Study on mechanism of Shengmai Injection against novel coronavirus pneumonia based on network pharmacology and molecular docking technology / 中草药

ABSTRACT

Objective: To explore the potential material basis of Shengmai Injection for the treatment of coronavirus disease 2019 (COVID-19) through network pharmacology and molecular docking technology. Methods: The active compounds of Shengmai Injection were screened by TCMSP and BATMAN-TCM database. The action target was predicted by TCMSP and Targetnet online database, and the active component-action target network diagram was constructed by Cytoscape 3.7.1; Taking "coronavirus pneumonia" as the keyword, coronavirus-related disease targets were searched in GeneCards database and OMIM database. The common target was selected by intersection with the target of Shengmai Injection as the research target. The common target was imported into STRING database to obtain data, and then the protein-protein interaction network map was constructed in Cytoscape 3.7.1 software; The enrichment analysis of GO function and KEGG pathway was carried out by using R language to predict its action mechanism and construct the "component-target-pathway" network diagram; Molecular docking analysis of key targets was carried out by DiscoveryStudio 2.5 software. Results: A total of 22 active compounds were obtained from Shengmai Injection. They were DNOP, β-sitosterol, angeloylgomisin O, gomisin A, gomisin R, wuweizisu C, interiotherin B, changnanic acid, kadsulactone, kadsulignan B, neokadsuranic acid A, neokadsuranic acid B, neokadsuranic acid C, neokadsuranin, schisanlactone A, schisanlactone E, schizandronic acid, uridine, diosgenin, guanosine, N-trans-feruloyltyramine and stigmasterol. There were 224 corresponding targets and 16 common targets with COVID-19, namely CASP3, CASP8, PTGS2, BCL2, BAX, PRKCA, PTGS1, PIK3CG, F10, NOS3, DPP4, NOS2, TLR9, ACE, ICAM1 and PRKCE. The key targets were CASP3, PTGS2, NOS2, NOS3 and ICAM1. GO functional enrichment analysis showed that there were 771 entries for biological processes, 11 entries for cell composition and 79 items for molecular function. A total of 67 signal pathways were screened by KEGG pathway enrichment analysis, which were mainly related to AGE-RAGE signaling pathway in diabetic complications, apoptosis-multiple species, p53 signaling pathway, small cell lung cancer, and so on. The results of molecular docking showed that the components with better docking with the key targets were schisanlactone E, stigmasterol and N-trans-feruloyltyramine. Conclusion: The active compounds in Shengmai Injection, such as schisanlactone E, stigmasterol, N-trans-feruloyltyramine, can act on CASP3, PTGS2, NOS2, NOS3 and other targets to regulate multiple signaling pathways for anti-inflammatory, immune regulation, anti-shock and increasing blood oxygen saturation. This may play a role in the treatment of COVID-19.