Virtual screening the active ingredient and mechanism of Shenmai injection in treatment of novel coronavirus pneumonia based on network pharmacology and high throughput molecular docking / 国际中医中药杂志

ABSTRACT

Objective:To virtual screen the active ingredient of Shenmai injection in treatment of Novel Coronavirus Pneumonia and discuss the potential mechanism based on network pharmacology and high throughput molecular docking. Methods:Based on network pharmacology and high-throughput molecular docking technology, the compounds and predicted targets of Shenmai injection were retrieved from TCMSP, BATMAN-TCM and Targetnet databases, and the composition target map was constructed. The genes related to coronavirus pneumonia were retrieved from OMIM and GeneCards databases, and the PPI network between target genes was constructed by searching the common parts of target genes; David 6.8 was used to analyze gene function and pathway enrichment, and PDB database was used to obtain protein crystal structure, and Autodock Vina and python scripts were used for high-throughput molecular docking. Results:A total of 27 compounds and 224 target genes were obtained. 15 core components and 15 core targets for the treatment of coronavirus pneumonia were identified CASP3, NOS2, PARP1, CASP8, NOS3, BCL2, ADA, OPRM1, TGFB1, TLR9, ACHE, SLC29A1, BAX, ADK, and PNP. The enrichment analysis showed that the core targets acted on the signaling pathways such as Tuberculosis, Pathways in cancer, Hepatitis B and Apoptosis. The better components of Novel Coronavirus Pneumonia related targets were diosgenin, stigmasterol, beta-sitosterol and ginsenoside Rh1_qt obtained by virtual screening.Conclusion:This study screened out the active ingredient and tarket of Shenmai Injection in treatment of Novel Coronavirus Pneumonia. It laid a foundation for the further clinical application of Shenmai injection and development of novel coronavirus pneumonia drugs.