基于UPLC-Q-TOF-MS 联合网络药理学和分子对接技术探讨益气养阴方治疗非小细胞肺癌的潜在作用机制
DOI:
作者:
作者单位:

作者简介:

通讯作者:

中图分类号:

R734.2

基金项目:

上海市自然科学基金资助项目(21ZR1463700);上海市卫生健康委员会面上项目(202140370)


Discussion on Potential Mechanism of Yiqi Yangyin Prescription in Treating Non- Small Cell Lung Cancer Based on UPLC-Q-TOF-MS Combined with Network Pharma⁃ cology and Molecular Docking Techniques
Author:
Affiliation:

Fund Project:

  • 摘要
  • |
  • 图/表
  • |
  • 访问统计
  • |
  • 参考文献
  • |
  • 相似文献
  • |
  • 引证文献
  • |
  • 资源附件
  • |
  • 文章评论
    摘要:

    目的:通过超高效液相色谱-高分辨质谱联用方法(UPLC-Q-TOF-MS) 联合网络药理学和分子对 接技术探讨益气养阴方治疗非小细胞肺癌(NSCLC) 的潜在作用机制。方法:采用UPLC-Q-TOF-MS对益气养 阴方样品进行质谱数据采集,分析其有效化学活性成分及对应靶点;通过TTD、Gene-Cards、DrugBank等数据 库筛选出NSCLC相关靶点;借助韦恩图将药物靶点与疾病靶点相交集取得到益气养阴方干预NSCLC的潜在作 用靶点;运用STRING数据库构建蛋白-蛋白相互作用网络(PPI),并采用Cytoscape 3.9.1软件得到核心靶点网 络图;通过运用Metascape数据库对核心靶点进行GO基因本体论和KEGG基因百科全书富集功能分析。利用 AutoDock Tools进行活性成分与核心靶点的分子对接验证。结果:获得益气养阴方45个有效活性成分,794个 药物成分靶点基因和5 951个疾病靶点基因,两者交集后得到484个交集靶点基因。网络分析显示益气养阴方 干预NSCLC的关键活性成分包括异牡荆苷、奎宁酸、毛蕊异黄酮、芒柄花素、没食子酸等。获得5个Hub靶基 因, 包括神经母细胞瘤RAS 病毒致癌基因同源物(NRAS)、v-Ha-ras Harvey 鼠肉瘤病毒癌基因同源 物(HRAS)、磷酸肌醇3激酶调控亚基1(PIK3R1)、磷脂酰肌醇-3-激酶α(PIK3CA)、生长因子受体结合蛋 白2 (GRB2)。GO 分析和KEGG 富集分析显示益气养阴方干预NSCLC 的主要通路包括PI3K-Akt 信号通路、 MAPK信号通路、Ras信号通路、Rap1信号通路等。分子对接结果表明有效活性成分与核心靶点之间具有较好 的结合性。结论:本研究初步探讨揭示了益气养阴方干预NSCLC的多成分、多靶点、多通路的潜在作用机制, 可为后续研究提供一定的理论依据和参考。

    Abstract:

    Abstract:Objective:To explore the potential mechanism of Yiqi Yangyin Prescription in treating nonsmall cell lung cancer (NSCLC) based on Ultra-high performance liquid chromatography with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) combined with network pharmacology and molecular docking techniques. Methods: UPLC-Q-TOF-MS was used for mass spectrum data collection on Yiqi Yangyin Prescription, and for analysis of the effective chemical active ingredients and the corresponding targets. NSCLC related targets were selected through TTD, Gene-Cards, DrugBank and other databases. By means of Venn diagram,drug targets and disease targets were intersected to obtain potential targets for the intervention of Yiqi Yangyin Prescription in NSCLC. The protein-protein interaction (PPI) network was constructed via STRING database, and the core target network map was obtained by Cytoscape 3.9.1 software. By using Metascape database,GO gene ontology and KEGG gene encyclopedia enrichment function were analyzed for core targets. AutoDock Tools was used to verify the molecular docking between active ingredients and core targets. Results: A total of 45 active ingredients, 794 drug ingredient target genes and 5 951 disease target genes were obtained,and 484 intersection target genes were obtained after the intersection of the two. The network analysis showed that the key active ingredients of Yiqi Yangyin Prescription in intervening NSCLC included isovitexin, quinic acid, vermin isoflavone, ononin, gallic acid, etc. Five Hub target genes were obtained, including neuroblastoma RAS viral oncogene homolog (NRAS), v-Ha-ras Harvey mouse sarcoma viral oncogene homolog (HRAS), phosphoinositol 3 kinase regulatory subunit 1 (PIK3R1), phosphatidylinositol-3-kinase α (PIK3CA), and growth factor receptor-binding protein 2 (GRB2). GO analysis and KEGG enrichment analysis showed that the main pathways of the intervention of Yiqi Yangyin Prescription in NSCLC included PI3K-Akt signaling pathway,MAPK signaling pathway,Ras signaling pathway,Rap1 signaling pathway,etc. The results of molecular docking showed that there was good binding between the active ingredients and the core targets. Conclusion: Yiqi Yangyin Prescription has the potential mechanism of multi-ingredient, multi-target and multi-pathway on NSCLC, which can provide a certain theoretical basis and reference for subsequent studies.

    参考文献
    相似文献
    引证文献
引用本文

韩泽璐,沈丽萍,姜怡,刘苓霜.基于UPLC-Q-TOF-MS 联合网络药理学和分子对接技术探讨益气养阴方治疗非小细胞肺癌的潜在作用机制[J].新中医,2024,56(20):156-168

复制
分享
文章指标
  • 点击次数:
  • 下载次数:
  • HTML阅读次数:
  • 引用次数:
历史
  • 收稿日期:
  • 最后修改日期:
  • 录用日期:
  • 在线发布日期: 2024-10-29
  • 出版日期:
文章二维码