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Exploring potential mechanisms of Suhexiang Pill against COVID-19 based on network pharmacology and molecular docking
Li, Jialin1; Huang, Zhihong1; Lu, Shan1; Luo, Hua2; Tan, Yingying1; Ye, Peizhi3; Liu, Xinkui1; Wu, Zhishan1; Wu, Chao1; Stalin, Antony6; Wang, Haojia1; Liu, Yingying1; Shen, Liangliang1; Fan, Xiaotian1; Zhang, Bei4; Yi, Jianping4; Yao, Lu4; Xu, Yi4; Wu, Jiarui1; Duan, Xianchun5
Source PublicationMedicine (United States)

Background: The traditional Chinese medicine prescription Suhexiang Pill (SHXP), a classic prescription for the treatment of plague, has been recommended in the 2019 Guideline for coronavirus disease 2019 (COVID-19) diagnosis and treatment of a severe type of COVID-19. However, the bioactive compounds and underlying mechanisms of SHXP for COVID-19 prevention and treatment have not yet been elucidated. This study investigates the mechanisms of SHXP in the treatment of COVID-19 based on network pharmacology and molecular docking. Methods: First, the bioactive ingredients and corresponding target genes of the SHXP were screened from the traditional Chinese medicine systems pharmacology database and analysis platform database. Then, we compiled COVID-19 disease targets from the GeneCards gene database and literature search. Subsequently, we constructed the core compound-target network, the protein-protein interaction network of the intersection of compound targets and disease targets, the drug-core compound-hub gene-pathway network, module analysis, and hub gene search by the Cytoscape software. The Metascape database and R language software were applied to analyze gene ontology biological processes and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment. Finally, AutoDock software was used for molecular docking of hub genes and core compounds. Results: A total of 326 compounds, 2450 target genes of SHXP, and 251 genes related to COVID-19 were collected, among which there were 6 hub genes of SHXP associated with the treatment of COVID-19, namely interleukin 6, interleukin 10, vascular endothelial growth factor A, signal transducer and activator of transcription 3 (STAT3), tumor necrosis factor (TNF), and epidermal growth factor. Functional enrichment analysis suggested that the effect of SHXP against COVID-19 is mediated by synergistic regulation of several biological signaling pathways, including Janus kinase/STAT3, phosphatidylinositol 3-kinase (PI3K)-protein kinase B (Akt), T cell receptor, TNF, Nuclear factor kappa-B, Toll-like receptor, interleukin 17, Chemokine, and hypoxia-inducible factor 1 signaling pathways. SHXP may play a vital role in the treatment of COVID-19 by suppressing the inflammatory storm, regulating immune function, and resisting viral invasion. Furthermore, the molecular docking results showed an excellent binding affinity between the core compounds and the hub genes. Conclusion: This study preliminarily predicted the potential therapeutic targets, signaling pathways, and molecular mechanisms of SHXP in the treatment of severe COVID-19, which include the moderate immune system, relieves the “cytokine storm,” and anti-viral entry into cells.

KeywordCoronavirus Disease 2019 Molecular Docking Molecular Mechanism Network Pharmacology Suhexiang Pill
URLView the original
Indexed BySCIE
WOS Research AreaGeneral & Internal Medicine
WOS SubjectMedicine, General & Internal
WOS IDWOS:000733564800012
Scopus ID2-s2.0-85122398496
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Cited Times [WOS]:0   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorWu, Jiarui
Affiliation1.Department of Clinical Chinese Pharmacy, School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, China
2.Institute of Chinese Medical Sciences, State Key Laboratory of Quality Research in Chinese Medicine, University of Macau, Macao
3.Chinese Medicine Department of the Cancer Hospital, The Chinese Academy of Medical Sciences, Peking Union Medical College, Beijing, China
4.Beijing Zhongyan Tong Ren Tang Pharmaceutical R&d Co. Ltd., Beijing, China
5.Department of Pharmacy, The First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, No.117, Meishan Road, Shushan District, Anhui Province, China
6.State Key Laboratory of Subtropical Silviculture, Department of Traditional Chinese Medicine, Zhejiang A&F University, Hangzhou, China
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Li, Jialin,Huang, Zhihong,Lu, Shan,et al. Exploring potential mechanisms of Suhexiang Pill against COVID-19 based on network pharmacology and molecular docking[J]. Medicine (United States),2021,100(51).
APA Li, Jialin,Huang, Zhihong,Lu, Shan,Luo, Hua,Tan, Yingying,Ye, Peizhi,Liu, Xinkui,Wu, Zhishan,Wu, Chao,Stalin, Antony,Wang, Haojia,Liu, Yingying,Shen, Liangliang,Fan, Xiaotian,Zhang, Bei,Yi, Jianping,Yao, Lu,Xu, Yi,Wu, Jiarui,&Duan, Xianchun.(2021).Exploring potential mechanisms of Suhexiang Pill against COVID-19 based on network pharmacology and molecular docking.Medicine (United States),100(51).
MLA Li, Jialin,et al."Exploring potential mechanisms of Suhexiang Pill against COVID-19 based on network pharmacology and molecular docking".Medicine (United States) 100.51(2021).
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