Network analysis and molecular docking of the mechanism of Shengmai decoction in treating patients with severe novel coronavirus pneumonia

• 作者: Jia-Ting Su Xiao-Ling Li Yu-Ge Huang Hao-Wen Lin Hui Luo Lian-Xiang Luo
• 来源期刊: 传统医学研究（英文版）
• 年，卷（期）: 2021,（4）
• 页码范围: 31-45
• 页数: 15页
• 语种: 英文
• DOI: 10.12032/TMR20201117207

摘要

Background:Studies have shown that, Shengmai injection (Shengmai decoction) which has been included in the diagnosis and treatment of coronavirus disease 2019 (COVID-19), is effective in the early treatment of patients with severe COVID-19. However, the mechanism of its intervention in severe stage of COVID-19 at molecular level is still unclear. Therefore, it is necessary to further explore the mechanism of Shengmai decoction in the treatment of patients with severe COVID-19 based on network pharmacology. Methods:The Traditional Chinese Medicine Systems Pharmacology, BATMAN, UniProt databases and the published literatures which contain the reported compounds that have therapeutic effects on COVID-19 were used to screen out the active ingredients and targets of Shengmai decoction, and the"drug-active compound-target"network was constructed. The GeneCards database was used to screen out the targets of COVID-19. The protein-protein interaction network map was constructed by mapping two genes, and the network of active ingredients, targets and disease was constructed using Cytoscape software. Thereafter, Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analyses of the key targets were performed using the Metascape Site Maintenance website and David databases. The Gene Ontology function and Kyoto Encyclopedia of Genes and Genomes pathway enrichment of the mapping targets were analyzed. Results: The active component-target network contained 73 main compounds and 457 targets. The first five main active components (hydroquinone, guanosine, ophiopogon C, ophiopogon B, ophiopogon D) were obtained by topological analysis of 33 common targets. Using the Matthews correlation coefficient algorithm, the key targets included albumin, tumor necrosis factor, and cyclic adenosine response element binding. Compounds in Shengmai decoction were found to have good binding effect and strong interaction with caspase-8, caspase-3, apoptosis regulator Bcl-2, tumor necrosis factor, C-C motif chemokine 3, to inhibit the inflammatory response and improve lung injury. Additionally, 31 biological processes were obtained by Gene Ontology enrichment, mainly related to lipopolysaccharide response and cytokine-mediated signal pathways, and 71 biological processes were obtained by Kyoto Encyclopedia of Genes and Genomes enrichment, mainly related to pulmonary tuberculosis, hepatitis B, and mitogen-activated protein kinase signal pathways. Conclusion:Shengmai decoction has multicomponent, multitarget and multichannel characteristics, which can provide an important theoretical basis to treat patients with severe COVID-19.