Mechanism of Renshen Guben Oral Liquid in the Treatment of Breast Cancer Based on Network Pharmacology and Molecular Docking Technology

WANG Yixuan; TAN Yingying; CHEN Meilin; HUANG Jiaqi; ZHAI Geyan; WU Jiarui

doi:10.14009/j.issn.1672-2124.2022.03.003

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Mechanism of Renshen Guben Oral Liquid in the Treatment of Breast Cancer Based on Network Pharmacology and Molecular Docking Technology

更新时间：2022-10-08

- Mechanism of Renshen Guben Oral Liquid in the Treatment of Breast Cancer Based on Network Pharmacology and Molecular Docking Technology
- Vol. 22, Issue 3, Pages: 265-271(2022)
- 作者机构：
  
  北京中医药大学中药学院
- 作者简介：
- 基金信息：
- DOI：10.14009/j.issn.1672-2124.2022.03.003
  CLC： R285
- Published：2022，
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WANG Yixuan, TAN Yingying, CHEN Meilin, et al. Mechanism of Renshen Guben Oral Liquid in the Treatment of Breast Cancer Based on Network Pharmacology and Molecular Docking Technology. [J]. 22(3):265-271(2022)
DOI：

WANG Yixuan, TAN Yingying, CHEN Meilin, et al. Mechanism of Renshen Guben Oral Liquid in the Treatment of Breast Cancer Based on Network Pharmacology and Molecular Docking Technology. [J]. 22(3):265-271(2022) DOI： 10.14009/j.issn.1672-2124.2022.03.003.

摘要

目的：应用网络药理学和分子对接技术，探讨人参固本口服液治疗乳腺癌的潜在活性成分和可能的作用机制。方法：通过中药系统药理学数据库与分析平台、BATMAN-TCM等数据库获取人参固本口服液中的活性成分和潜在靶点，并通过人类孟德尔遗传综合数据库、DigSee等数据库获取乳腺癌的相关疾病靶点。将潜在靶点和相关疾病靶点的交集靶点导入STRING网站进行蛋白质-蛋白质相互作用分析，得到的数据导入Cytoscape 3.8.2软件用MCODE插件进行模块分析，并将筛选出代表性的靶点通过Metascape和其他软件进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路富集分析。用Cytoscape 3.8.2软件构建“化合物-靶点”“中药-化合物-靶点-通路”等网络。最后选取核心靶点与对应化合物进行分子对接。结果：筛选得到人参固本口服液与乳腺癌的共同靶点448个。核心靶点涉及SRC、STAT3、HSP90AA1、PIK3R1、Akt1、EGFR和ESR1。GO和KEGG富集分析结果显示，人参固本口服液治疗乳腺癌主要与细胞对氮化合物的反应、细胞对有机环状化合物的反应和MAPK级联反应等生物过程有关。分子对接结果显示，核心靶点与其对应化合物的最低结合能均<-20 929.26 J/mol。结论：人参固本口服液治疗乳腺癌的作用机制可能与神经活性配体-受体相互作用通路以及SRC、HSP90AA1、PIK3R1、Akt1、EGFR和ESR1等密切相关。

Abstract

OBJECTIVE: To explore the potential active ingredients and possible mechanism of Renshen Guben oral liquid in the treatment of breast cancer by network pharmacology and molecular docking technology. METHODS: The active ingredients and potential targets in Renshen Guben oral liquid were obtained by Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform

BATMAN-TCM and other databases. Related disease targets of breast cancer were obtained from databases such as Human Mendelian Inheritance Omnibus and DigSee. The intersection targets of potential targets and related disease targets were imported into the STRING website for protein-protein interaction analysis

and the obtained data were imported into Cytoscape 3.8.2 software for module analysis by using the MCODE plug-in. And the representative targets were screened for gene ontology functional enrichment analysis（GO） and Kyoto Encyclopedia of Genes and Genomes pathway（KEGG） enrichment analysis by Metascape and other software. Cytoscape 3.8.2 software was used to construct “compound-target” “traditional Chinese medicine-compound-target-pathway” and other networks. The core target was extracted for molecular docking with corresponding compounds. RESULTS: 448 common targets of Renshen Guben oral liquid and breast cancer were screened. The key targets included SRC

STAT3

HSP90 AA1

PIK3 R1

Akt1

EGFR and ESR1. GO and KEGG enrichment analysis showed that the treatment of breast cancer by Renshen Guben oral liquid was mainly related to biological processes such as cellular response to nitrogen compound

cellular response to organic cyclic compound and MAPK cascade. Molecular docking results showed that the minimum binding energy between the core target and the corresponding compounds was MoreReset

关键词

人参固本口服液乳腺癌网络药理学作用机制

Keywords

Renshen Guben oral liquidBreast cancerNetwork pharmacologyMechanism of action

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