天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (8): 1391-1400.doi: 10.16333/j.1001-6880.2021.8.015

• 数据研究 • 上一篇    下一篇

基于网络药理学及分子对接探讨桦褐孔菌三萜类成分抗胃癌作用机制

程欢欢1，宋辉2，刘博男1，汲晨锋2，孙向明1，李文兰1*，曲中原1*   

  1. 1哈尔滨商业大学药学院；2哈尔滨商业大学药物工程技术研究中心，哈尔滨 150076
  • 出版日期:2021-08-28 发布日期:2021-08-30
  • 基金资助:
    黑龙江省应用技术研究与开发计划（GA19C107）

Study on the mechanism of triterpenoids from Inonotus obliquus against gastric cancer based on network pharmacology and molecular docking

CHENG Huan-huan1,SONG Hui2,LIU Bo-nan1,JI Chen-feng2,SUN Xiang-ming1,LI Wen-lan1*,QU Zhong-yuan1*   

  1. 1School of Pharmacy,Harbin University of Commerce;2Drug Engineering Technology Research Center,Harbin University of Commerce,Harbin 150076,China

  • Online:2021-08-28 Published:2021-08-30

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摘要：

本研究采用网络药理学与分子对接的方法探讨桦褐孔菌三萜类活性成分抗胃癌可能的作用机制。通过查阅文献、检索TCMSP数据库，经SwissADME筛选，得出桦褐孔菌三萜类活性成分24个，包括白桦脂酸、桦褐孔菌醇等。活性成分发挥作用的潜在靶标56个，主要有CASP3、MAPK1等；基于DAVID数据库，GO功能分析与KEGG通路富集分析结果表明，桦褐孔菌三萜类活性成分抗胃癌作用机制主要与改变DNA结合转录激活因子活性，信号转导等有关，参与的主要信号通路有TNF信号通路、癌症信号通路、MAPK信号通路等。对活性成分与关键靶点蛋白进行分子对接，结果显示，24个活性成分与CASP3、MAPK1、NFKB1、MAPK8、ALB 5个蛋白具有良好的结合性。综上，桦褐孔菌三萜类成分抗胃癌具有多成分、多靶点、多通路的调节作用。

关键词: 桦褐孔菌三萜, 胃癌, 网络药理学, 分子对接, 作用机制

Abstract:

In this study,the possible mechanism of triterpenoids from Inonotus obliquus against gastric cancer was discussed by means of network pharmacology and molecular docking.Twenty-four triterpenoid active components of Inonotus obliquus  were obtained by consulting literature,searching TCMSP database and screening by SwissADME,including betulinic acid and inotodiol.There are 56 potential targets for active ingredients,including CASP3,MAPK1,etc.Based on DAVID database,the results of GO function analysis and KEGG pathway enrichment analysis showed that the anti-gastric cancer mechanism of triterpenoids from Inonotus obliquus  was mainly related to changing the activity of DNA binding transcriptional activator and signal transduction,the main signal pathways involved are TNF signaling pathway,pathway in cancer,MAPK signaling pathway and so on.The results of molecular docking between active components and key target proteins showed that 24 active components had good binding with five proteins:CASP3,MAPK1, NFKB1,MAPK8 and ALB.To sum up,the triterpenoids of Inonotus obliquus  have multi-component,multi-target and multi-channel regulating effects on gastric cancer.

Key words: triterpenoids from Inonotus obliquus, gastric cancer, network pharmacology, molecular docking, molecular mechanisms

中图分类号:  R285

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