| 基于网络药理学与分子对接技术对清开灵干预病毒性感冒的作用机制研究 |
| 投稿时间：2020-05-25 修订日期：2020-09-29 点此下载全文 |
| 引用本文：蔡孟成,刘益群,俞超芹,金永生.基于网络药理学与分子对接技术对清开灵干预病毒性感冒的作用机制研究[J].药学实践杂志,2021,39(3):193~202 |
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| 基金项目:国家自然科学基金（81573585） |
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| 中文摘要:目的 探索清开灵干预病毒性感冒的潜在作用机制，为其临床用药提供理论指导。方法 通过TCMSP、TCMID和Pubchem数据库获得清开灵的活性成分及作用靶点；通过GeneCards数据库获取病毒性感冒的相关靶点，并采用交集法筛选出与清开灵活性成分作用的共同靶点，运用Cytoscape构建“活性成分-靶点”网络，并通过String数据库构建PPI网络；通过Bioconductor数据库进行KEGG通路和GO功能富集分析，运用R软件将结果进行可视化；采用Auto Dock Tools进行分子对接研究。结果 从清开灵中共筛选出潜在活性成分90个，对应靶点225个；PPI网络分析获得清开灵干预病毒性感冒的关键作用靶点34个；GO及KEGG富集分析得出：清开灵干预病毒性感冒的作用机制主要与抗炎、抗病毒有关；分子对接结果显示：清开灵中胆酸、猪去氧胆酸、黄芩苷与RELA和JUN具有一定的亲合力。结论 清开灵含有的活性成分可作用于JUN、RELA、MAPK1、IL-6、AKT1等靶点，调节多条信号通路，从而发挥对病毒性感冒的干预作用。 |
| 中文关键词:清开灵 网络药理学 分子对接 抗病毒 |
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| Mechanism of Qingkailing on influenza based on network pharmacology and molecular docking |
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| Abstract:Objective To explore the potential mechanism of Qingkailing (QKL) on influenza, and to provide a theoretical basis for the clinical application of QKL.Methods TCMSP, TCMID, and PubChem databases were used to search for the active ingredients and action targets of QKL. GeneCards database was used to search for the targets of influenza. The intersection method was used to obtain the targets related to the therapeutic effects of QKL. Cytoscape software was applied for the construction of active compounds-targets network map. Protein-protein interaction network was constructed by STRING database. Gene ontology functional enrichment analysis and KEGG pathway enrichment analysis were conducted by Bioconductor database and R software. Auto Dock Tools were used for molecular docking.Results Total 90 potential active components were identified from QKL with the corresponding 225 targets. PPI network analysis showed that there were 34 key targets intervening influenza by QKL. GO and KEGG showed that the mechanism of QKL intervention on influenza was related to anti-inflammatory and antiviral. The results of molecular docking showed that cholic acid, hyodeoxycholic acid and baicalin had affinity with RELA and JUN.Conclusion The active ingredients of QKL target on JUN, RELA, MAPK1, IL6 and AKT1 to regulate multiple signal pathways, and play an intervention role in influenza. |
| keywords:Qingkailing network pharmacology molecular docking antivirus |
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