天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (3): 468-478.doi: 10.16333/j.1001-6880.2021.3.015

• 数据研究 • 上一篇    下一篇

基于网络药理学和分子对接探讨银杏叶治疗高血压病潜在作用机制

刘翠翠1,杨晨1,杨涛2,朱俊豪1,庄钰金1,颜军1*,余能3   

  1. 1成都大学药学院 四川抗菌素工业研究所 药食同源植物资源开发四川省高校重点实验室,成都 610052;2成都农业科技职业学院,成都 611130;3成都晶富医药科技有限公司,成都 610041

  • 出版日期:2021-03-28 发布日期:2021-04-01
  • 基金资助:
    四川省国际科技创新合作项目(2020YFH0205);四川省科技厅项目(2019YFH0054);成都市科技局项目(2016-XT00-00023-GX)

Exploring the potential mechanism of Ginkgo biloba leaves in the treatment of hypertension based on network pharmacology and molecular docking

LIU Cui-cui1,YANG Chen1,YANG Tao2,ZHU Jun-hao1,ZHUANG Yu-jin1,YAN Jun1 *,YU Neng3   

  1. 1Key Laboratory of Medicinal and Edible Plants Resources Development of Sichuan Education Department,Sichuan Industrial Institute of Antibiotics,School of Pharmacy,Chengdu University,Chengdu 610052,China; 2Chengdu Agriculture College,Chengdu 611130,China;
    3Chengdu Jingfu Pharmaceutical Technology Co.,Ltd,Chengdu 610041,China

  • Online:2021-03-28 Published:2021-04-01

摘要: 通过网络药理学和分子对接技术探讨银杏叶治疗高血压的潜在作用机制。首先,通过TCMSP、Swiss Target Prediction、Uniprot等数据库获取银杏叶的化学成分与对应靶点;运用OMIM、DrugBank及Gencards疾病数据库搜索高血压相关靶点。然后,取银杏叶对应靶点与高血压相关靶点的交集即可得到银杏叶治疗高血压病的有效靶点,使用STRING数据库对交集靶点进行蛋白相互作用(PPI)网络预测,筛选发挥治疗作用的关键成分与关键靶点。最后利用DAVID数据库对关键靶点进行GO和KEGG富集分析,揭示银杏叶治疗高血压病的作用机制。对筛选出的关键成分与治疗高血压关键靶点进行分子对接验证。共筛选出银杏叶治疗高血压病的活性成分21个,靶点190个。PPI网络分析结果显示,银杏叶治疗高血压关键成分有槲皮素、山柰酚、木犀草素、异鼠李素、金圣草黄素5个,关键靶点有PTGS2、AKTI、EGFR、TNF等20个。GO和KEGG分析结果显示,银杏叶治疗高血压病的靶点显著富集于乙型肝炎、TNF信号通路、Toll样受体信号通路、HIF-1通路、MAPK信号通路等通路。分子作用结果显示,木犀草素、金圣草黄素、异鼠李素等与PTGS2、AKTI、EFGR具有较强的亲和力。该研究初步揭示了银杏叶具有多成分、多靶点、多通路治疗高血压的潜在作用机制,为银杏叶治疗高血压物质基础及作用机制的进一步研究奠定基础。


关键词: 网络药理学, 银杏叶, 高血压, 靶点, 通路

Abstract:

To explore the potential mechanism of Ginkgo biloba leaves(GBL) in the treatment of hypertension through network pharmacology and molecular docking technology.First,the chemical components and corresponding targets of GBL were obtained through TCMSP,Swiss Target Prediction,Uniprot and other databases;hypertension-related targets were find by using OMIM,DrugBank and Gencards disease databases.Then,the intersection of GBL corresponding targets and hypertension-related targets were taken to get GBL effective targets for the treatment of hypertension,and the STRING database was used to perform protein interaction (PPI) network prediction on the intersection targets,and screened for the key components and hub genes.Finally,the mechanism of GBL in the treatment of hypertension was revealed by using the DAVID database to perform GO and KEGG enrichment analysis.The key components and hub genes for the treatment of hypertension were verified by molecular docking.A total of 21 active ingredients and 190 targets of GBL for the treatment of hypertension were screened.The results of PPI network analysis show that the key components of GBL for the treatment of hypertension are quercetin,kaempferol,luteolin,isorhamnetin,and chryseriol.20 hub genes including PTGS2,AKTI,EGFR,TNF,etc are found.GO and KEGG analysis results show that the targets are significantly enriched in hepatitis B,TNF signaling pathway,Toll-like receptor signaling pathway,HIF-1 pathway,MAPK signaling pathway and other pathways.The results of molecular interactions show that luteolin,chryseriol,isorhamnetin,etc.have strong affinity with PTGS2,AKTI and EFGR.The study initially reveals the potential mechanism of GBL for the treatment of hypertension with multiple components,multiple targets and multiple pathways,laying a foundation for further research on the material basis and mechanism of GBL for the treatment of hypertension.

Key words: network pharmacology, Ginkgo biloba , leaves, hypertension, target, pathway

中图分类号:  R966