Potential mechanism of Xuanfei Baidu Formula in treating new coronavirus pneumonia based on network pharmacology and molecular docking

• 作者: Di-Xin Zou Dun-Fang Wang Han Wang Hong-Xin Song Jin-Xue Miao Wei-Peng Yang Xu-Ran Ma Yan-Li Wang
• 来源期刊: 海南医科大学学报（英文版）
• 年，卷（期）: 2020,（18）
• 页码范围: 1-8
• 页数: 8页
• 语种: 英文

摘要

Objective:To investigate the molecular mechanism of antiviral effect of Xuanfei Baidu Formula in the treatment of coronavirus disease 2019 (COVID-19),and to provide reference for the twreatment of COVID-19 with traditional Chinese medicine.Methods:Traditional Chinese Medicine Systems Pharmacology (TCMSP) was employed to search the effective active component and targets of Xuanfei Baidu Formula. Databases, GeneCards etc. were employed to obtain the relevant target genes of COVID-19 and intersect with the targets of Xuanfei Baidu Formula to obtain the therapeutic targets. The therapeutic targets were uploaded to the STRING database to obtain protein interaction (PPI) information, and Cytoscape was utilized to construct drug-target-disease networks, high-confidence PPI networks for target proteins, and active-target-pathway networks. GO, gene ontology, functional analysis and KEGG (Kyoto Encyclopedia of Genes and Genomes) pathway enrichment analysis of potential targets of action were performed using the R package in Bioconductor. The main active components were molecular docking technology with 3C-like protease (3CLPro) and angiotensin-cinverting enzyme2 (ACE2) and key targets of SARS-CoV-2, respectively.Results:A total of 99 effective active ingredients of Xuanfei Baidu Formula were selected, of which 22 active ingredients acting on COVID-19 could act on COVID-19 through 52 potential targets. Enrichment yielded 1,364 biological process entries and 22 KEGG pathways in GO, involving paths such as IL-17, JAK-STAT, MAPK, NF-κB, PI3K-Akt, Th1 and Th2 cell differentiation, Th17 cell differentiation, T cell receptor, vascular endothelial growth factor (VEGF) and Salmonella infection. Molecular docking technology results revealed that active components such as luteolin, beta-sitostero, formononetin, and shinpterocarpin in Xuanfei Baidu Formula embraced satisfactory binding to 3CLPro and ACE2, and also had good binding to core targets. Conclusion: Xuanfei Baidu Formula inhibits viral invasion and viral replication mainly by binding to ACE2 and 3CLPro receptors of SARS-CoV-2 through flavonoids and phytosterols, and may play a role in the treatment of COVID-19 by regulating key targets such as IL6, MAPK3, MAPK1, IL1β, CCL2, EGFR, and NOS2 after virus infection of cells, exerting anti-cytokine storm, anti-oxidation, and regulating the body's immunity.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	Hong-Xin Song	中国医学科学院药物研究所	3	0	0.0	0.0
2	Han Wang	中国医学科学院药物研究所	3	0	0.0	0.0
3	Xu-Ran Ma	中国医学科学院药物研究所	3	0	0.0	0.0
4	Dun-Fang Wang	中国医学科学院药物研究所	3	0	0.0	0.0
5	Yan-Li Wang	中国医学科学院药物研究所	3	0	0.0	0.0
6	Di-Xin Zou	中国医学科学院药物研究所	3	0	0.0	0.0
7	Jin-Xue Miao	中国医学科学院药物研究所	3	0	0.0	0.0
8	Wei-Peng Yang	中国医学科学院药物研究所	3	0	0.0	0.0