A network pharmacology approach to explore the mechanism of Kangguan decoction in the treatment of coronavirus disease 2019 with preliminary verification

TMR整合医学 Pub Date : 2021-01-01 DOI:10.53388/TMRIM202105025

Weilong Jiang, Yufeng Zhang, Mengying Liu, Suyan Zhang, Junxian Xu, Min Li, H. Xue, L. Tian, Xu-dong Han

{"title":"A network pharmacology approach to explore the mechanism of Kangguan decoction in the treatment of coronavirus disease 2019 with preliminary verification","authors":"Weilong Jiang, Yufeng Zhang, Mengying Liu, Suyan Zhang, Junxian Xu, Min Li, H. Xue, L. Tian, Xu-dong Han","doi":"10.53388/TMRIM202105025","DOIUrl":null,"url":null,"abstract":"Objective: To explore the mechanism of Kangguan decoction in the treatment of coronavirus disease 2019 (COVID-19) and then perform preliminary verification. Methods: The effective compounds and target genes of Kangguan decoction were obtained from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform. COVID-19 related target genes were searched in the GeneCards database. The active target genes of Kangguan decoction acting on COVID-19 were identified to perform GO function enrichment and KEGG pathway enrichment analysis. The compound-target network and protein-protein interaction were constructed;Molecular docking simulations of macromolecular protein target receptors and their corresponding compounds were performed. The clinical data of COVID-19 patients were retrieved from their electronic medical records of Nantong Third People's Hospital. Results: We screened out 137 effective compounds and 274 effective target genes of Kangguan decoction from TCMSP. The active target genes of Kangguan decoction were compared with the COVID-19 related target genes, and 63 active target genes for Kangguan decoction acting on COVID-19 were identified. GO function enrichment and KEGG pathway enrichment analysis were performed. The compound-target network and PPI network were constructed and the key compounds and key targets were selected to construct a key compound-target network. Finally, the binding of the target and its corresponding components was verified by molecular docking and two clinical cases with obvious clinical efficacy after Kangguan decoction application were demonstrated. Conclusion: The pharmacological mechanism of Kangguan decoction acting on COVID-19 has been explored, and the active compounds and targets of Kangguan decoction acting on COVID-19 and clinical efficacy for Kangguan decoction treating COVID-19 patients have been preliminarily verified.","PeriodicalId":70680,"journal":{"name":"TMR整合医学","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"TMR整合医学","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.53388/TMRIM202105025","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 2

Abstract

Objective: To explore the mechanism of Kangguan decoction in the treatment of coronavirus disease 2019 (COVID-19) and then perform preliminary verification. Methods: The effective compounds and target genes of Kangguan decoction were obtained from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform. COVID-19 related target genes were searched in the GeneCards database. The active target genes of Kangguan decoction acting on COVID-19 were identified to perform GO function enrichment and KEGG pathway enrichment analysis. The compound-target network and protein-protein interaction were constructed;Molecular docking simulations of macromolecular protein target receptors and their corresponding compounds were performed. The clinical data of COVID-19 patients were retrieved from their electronic medical records of Nantong Third People's Hospital. Results: We screened out 137 effective compounds and 274 effective target genes of Kangguan decoction from TCMSP. The active target genes of Kangguan decoction were compared with the COVID-19 related target genes, and 63 active target genes for Kangguan decoction acting on COVID-19 were identified. GO function enrichment and KEGG pathway enrichment analysis were performed. The compound-target network and PPI network were constructed and the key compounds and key targets were selected to construct a key compound-target network. Finally, the binding of the target and its corresponding components was verified by molecular docking and two clinical cases with obvious clinical efficacy after Kangguan decoction application were demonstrated. Conclusion: The pharmacological mechanism of Kangguan decoction acting on COVID-19 has been explored, and the active compounds and targets of Kangguan decoction acting on COVID-19 and clinical efficacy for Kangguan decoction treating COVID-19 patients have been preliminarily verified.

查看原文本刊更多论文

网络药理学方法探讨康观汤治疗2019冠状病毒病的机制并初步验证

目的:探讨康观汤治疗新型冠状病毒病(COVID-19)的作用机制，并进行初步验证。方法:从中药系统药理学数据库和分析平台中获取康管汤的有效化合物和靶基因。在GeneCards数据库中检索与COVID-19相关的靶基因。鉴定康观汤对COVID-19的活性靶基因，进行GO功能富集和KEGG通路富集分析。构建了化合物-靶点网络和蛋白-蛋白相互作用;进行了大分子蛋白靶受体及其对应化合物的分子对接模拟。新冠肺炎患者的临床资料来源于南通市第三人民医院电子病历。结果:从中药中筛选出抗官汤有效化合物137个，有效靶基因274个。将康观汤的活性靶基因与COVID-19相关靶基因进行比较，鉴定出63个康观汤作用于COVID-19的活性靶基因。进行GO功能富集和KEGG通路富集分析。构建化合物-靶点网络和PPI网络，选择关键化合物和关键靶点构建关键化合物-靶点网络。最后通过分子对接验证了靶点与相应成分的结合，并展示了两例康观汤应用后临床疗效明显的临床病例。结论:探索了康观汤作用于COVID-19的药理学机制，初步验证了康观汤作用于COVID-19的活性化合物和靶点以及康观汤治疗COVID-19患者的临床疗效。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

TMR整合医学

自引率

0.00%

发文量