天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (增刊1): 93-99.doi: 10.16333/j.1001-6880.2021.S.011

• 数据研究 • 上一篇    下一篇

寒喘祖帕颗粒抗新型冠状病毒的网络药理学与分子对接研究

范晨阳1,马璇2,季志红2,李柯翱3,周文婷2*   

  1. 1新奇康药业股份有限公司研发部;2新疆医科大学;3新疆奇沐医药研究院(有限公司),乌鲁木齐 830011
  • 出版日期:2021-08-28 发布日期:2021-09-08
  • 基金资助:
    新疆地产特色抗病毒新药创制及关键技术研究(2020A 03004-2);维药寒喘祖帕颗粒抗病毒作用机理研究及产业化示范(SQ2020YFF0425027);新疆医科大学博士后科研启动基金项目(2017);新疆自治区“十三五”重点学科建设项目(2016)

Study on network pharmacology and molecular docking of Hanchuanzupa granules in treating COVID-19

FAN Chen-yang1,MA Xuan1,2,JI Zhi-hong2,LI Ke-ao3,ZHOU Wen-ting2*   

  1. 1Research and Development Department,New Cicon Pharmaceutical Co.,Ltd.;2Xinjiang Medical University;3Xinjiang Cimu Pharmaceutical Research Institute (Co.,Ltd.),Urumqi 830011,China

  • Online:2021-08-28 Published:2021-09-08

摘要:

通过网络药理学和分子对接技术探究寒喘祖帕颗粒抗COVID-19的潜在物质基础。首先利用TCMSP数据库和文献报道搜集寒喘祖帕颗粒的化学成分与靶点,利用UniProt数据库查询靶点对应的基因,然后通过NCBI与GeneCards数据库获取COVID-19相关靶点,运用Cytoscape 3.7.2构建药物-成分-靶点网络,借助R x64 3.6.2软件进行GO和KEGG分析。将药物关键活性成分与SARS-CoV-2 3CL和ACE2进行分子对接。结果筛选出活性成分112个,靶点235。GO分析得到411项,KEGG分析得到133条信号通路(P<0.001)。分子对接结果表明,异鼠李糖、β-谷甾醇等关键活性成分与SARS-CoV-2 3CL和ACE2的有较好结合力。该研究表明寒喘祖帕颗粒中的关键活性成分能通过结合关键蛋白调控多条信号通路,从而发挥对抗COVID-19的作用。

关键词: 网络药理学, 分子对接, 寒喘祖帕颗粒, 新型冠状病毒肺炎, 血管紧张素转化酶II, SARS-CoV-2 3CL水解酶

Abstract:

To explore the potential active components of Hanchuanzupa granules against COVID-19 through network pharmacology and molecular docking.The components and targets of Hanchuanzupa granules were collected from TCMSP database and published articles,and the human genes were searched in UniProt database,then the targets of COVID-19 were obtained by NCBI and GeneCards database.Drug-component-target network was constructed by Cytoscape 3.7.2,gene ontology function (GO) and KEGG signal pathway were analyzed by R x64 3.6.2,and the key active components were docked with SARS-CoV-2 3CL and ACE2.As a result,112 active components and 235 targets were selected,133 signal pathways were gained by GO and KEGG analysis(P<0.001).The results of molecular docking showed that the key active components such as isorhamnose and β-sitosterol had good binding ability with SARS-CoV-2 3CL and ACE2.This study shows that the key active components in Hanchuanzupa granules can regulate multiple signal pathways by binding to their target proteins to inhibit COVID-19.

Key words:

中图分类号:  R285