大理大学学报 ›› 2023, Vol. 8 ›› Issue (2): 8-18.

• 药学 • 上一篇    下一篇

基于网络药理学和分子对接探讨复方龙血竭胶囊治疗冠心病的作用机制

朱倩薇1,杨 骅2,钱 楷1,李 丹2,夏从龙1*   

  1. 1.大理大学药学院,云南大理 6710002.大理大学第一附属医院药剂科,云南大理 671000

  • 收稿日期:2022-10-17 修回日期:2022-11-06 出版日期:2023-02-15 发布日期:2023-03-02
  • 通讯作者: 夏从龙,教授,E-mail:long7484@126.com。
  • 作者简介:朱倩薇,硕士研究生,主要从事临床药学研究。
  • 基金资助:
    云南省李剑专家工作站资助项目202005AF150013

Study on the Mechanism of Compound Longxuejie Capsules in Treating Coronary Heart Disease Based on Network Pharmacology and Molecular Docking

Zhu Qianwei1 Yang Hua2 Qian Kai1 Li Dan2 Xia Conglong1*   

  1. 1. College of Pharmacy Dali University Dali Yunnan 671000 China 2. Department of PharmacyThe First Affiliated Hospital of Dali University Dali Yunnan 671000 China

  • Received:2022-10-17 Revised:2022-11-06 Online:2023-02-15 Published:2023-03-02

摘要: 目的:运用网络药理学和分子对接探讨复方龙血竭胶囊治疗冠心病的作用机制。方法:通过中药系统药理学数据库检索复方龙血竭胶囊的化学成分,利用SwissADME平台和Swiss Target Prediction数据库筛选活性成分并获得药物靶点,从GeneCards等数据库中获取疾病靶点,构建“药物-活性成分-靶点”网络图和蛋白质-蛋白质相互作用网络,通过Metascape平台进行GO分析和KEGG通路富集分析,运用AutodockVina软件将核心活性成分和关键靶点进行分子对接。结果:筛选得到活性成分81个,与冠心病相关作用靶点124个,关键靶点为AKT1EGFRARPTGS2SRCESR1GO分析和KEGG通路富集分析结果显示,作用靶点涉及核因子κBPPAR等信号通路和炎症反应、脂肪酸代谢等生物过程。分子对接结果显示活性成分与关键靶点的结合活性较强。结论:预测复方龙血竭胶囊中的槲皮素、白藜芦醇等活性成分与AKT1ARPTGS2等靶点结合,作用于核因子κBPPAR等信号通路,发挥治疗冠心病的作用。

关键词: font-family:宋体, ">复方龙血竭胶囊, 冠心病, 网络药理学, 分子对接, 作用机制

Abstract: Objective To explore the mechanism of Compound Longxuejie Capsules in treating coronary heart disease by network pharmacology and molecular docking. Methods The chemical components of Compound Longxuejie Capsules were searched by Traditional Chinese Medicine Systems Pharmacology database SwissADME platform and Swiss Target Prediction database were used to screen active components and obtain drug targets disease targets were obtained from GeneCards and other databases  drug-component-disease target network and the protein-protein interaction network were constructed GO analysis and KEGG pathway enrichment analysis were conducted through Metascape platform AutodockVina software was used to dock the active components with the key targets. Results 81 active components were screened. 124 targets were related to coronary heart disease and the key targets were AKT1 EGFR AR PTGS2 SRC and ESR1. GO analysis and KEGG pathway enrichment analysis showed that the targets involved nuclear factor-κB PPAR and other signaling pathways and biological processes such as inflammation reaction and fatty acid metabolism. The results of molecular docking showed that the binding activity of the active component to the key targets was strong. Conclusion It is predicted that quercetin resveratrol and other active components in Compound Longxuejie Capsules will combine with AKT1 AR PTGS2 and other targets to act on nuclear factor-κB PPAR and other signal pathways which play a role in treating coronary heart disease.

Key words: font-family:Times New Roman, ">Compound Longxuejie Capsulesfont-family:Times New Roman, ">, font-family:Times New Roman, "> coronary heart diseasefont-family:Times New Roman, ">, font-family:Times New Roman, "> network pharmacologyfont-family:Times New Roman, ">, font-family:Times New Roman, "> molecular dockingfont-family:Times New Roman, ">, font-family:Times New Roman, "> mechanism

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