Exploring the chemopreventive effect and mechanism of Chaihu Shugan San on breast cancer based on network pharmacology and molecular docking technology

LUO Qian-wen; CHEN Zhu; LIN Hong; TU Yu; WANG Ping-han; YAN Xiao-yan; LONG Fang-yi

doi:10.11659/jjssx.04E026040

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Exploring the chemopreventive effect and mechanism of Chaihu Shugan San on breast cancer based on network pharmacology and molecular docking technology

Precise Diagnosis and Treatment of Breast and Thyroid Diseases | 更新时间：2026-10-26

- Exploring the chemopreventive effect and mechanism of Chaihu Shugan San on breast cancer based on network pharmacology and molecular docking technology
- JOURNAL OF REGIONAL ANATOMY AND OPERATIVE SURGERY Vol. 35, Issue 10, Pages: 860-866(2026)
- 作者机构：
  
  1.四川省妇幼保健院妇幼医学研究与科技创新中心，四川成都 610032
  2.成都医学院药学院，四川成都 610500
- 作者简介：
- 基金信息：
- DOI：10.11659/jjssx.04E026040
  CLC： R932
- Received：08 April 2026，
  
  Revised：2026-09-29，
  
  Accepted：21 May 2026，
  
  Published：25 October 2026
- 稿件说明：
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罗倩雯,陈竹,林红等.基于网络药理学与分子对接技术探索柴胡疏肝散对乳腺癌的化学预防作用及机制[J].局解手术学杂志,2026,35(10):860-866.

LUO Qian-wen,CHEN Zhu,LIN Hong,et al.Exploring the chemopreventive effect and mechanism of Chaihu Shugan San on breast cancer based on network pharmacology and molecular docking technology[J].JOURNAL OF REGIONAL ANATOMY AND OPERATIVE SURGERY,2026,35(10):860-866.
罗倩雯,陈竹,林红等.基于网络药理学与分子对接技术探索柴胡疏肝散对乳腺癌的化学预防作用及机制[J].局解手术学杂志,2026,35(10):860-866. DOI： 10.11659/jjssx.04E026040.

LUO Qian-wen,CHEN Zhu,LIN Hong,et al.Exploring the chemopreventive effect and mechanism of Chaihu Shugan San on breast cancer based on network pharmacology and molecular docking technology[J].JOURNAL OF REGIONAL ANATOMY AND OPERATIVE SURGERY,2026,35(10):860-866. DOI： 10.11659/jjssx.04E026040.

摘要

目的

基于网络药理学与分子对接技术探讨柴胡疏肝散在乳腺癌中的化学预防作用及分子机制。

方法

通过TCMSP数据库获取柴胡疏肝散的活性成分及其潜在靶点，并从GeneCards数据库收集乳腺癌化学预防相关靶点；利用Venn图取交集后，进行网络拓扑分析以及GO功能富集分析与KEGG通路富集分析，以筛选核心靶点与通路。运用分子对接验证柴胡疏肝散中关键活性成分与核心靶点的相互作用关系。通过UALCAN及HPA数据库探究核心靶点在人正常乳腺组织与浸润性乳腺癌组织中的表达差异，评估其临床价值。

结果

柴胡疏肝散在乳腺癌化学预防作用中的潜在靶点主要包括TP53、AKT1、IL6、STAT3、EGFR、JUN、IL1B、BCL2、TNF、CASP3和MYC。富集分析显示，这些靶点显著富集于有丝分裂细胞周期调控、肿瘤坏死因子产生的正调控，以及Wnt、Rap1、磷脂酶D等关键通路。分子对接表明，柴胡疏肝散中关键活性成分（槲皮素、山柰酚、柚皮素、异鼠李素和木犀草素）与核心靶点（PTGS2、ESR1、HSP90AA1、AR和PPARG）之间的结合能均低于-5 kcal/mol，具有较强的结合能力。通过UALCAN平台和HPA数据库进一步分析发现，ESR1和HSP90AA1在浸润性乳腺癌组织中表达显著上调（

0.05）。

结论

柴胡疏肝散可能通过调控ESR1、HSP90AA1等多靶点，协同作用于Wnt、Rap1及磷脂酶D等多条信号通路，进而对乳腺癌发挥化学预防作用。

Abstract

Objective

To explore the chemopreventive effect and molecular mechanism of Chaihu Shugan San on breast cancer based on network pharmacology and molecular docking technology.

Methods

The active components of Chaihu Shugan San and their potential targets were retrieved from the TCMSP database， while breast cancer chemoprevention-related targets were collected from the GeneCards database. After obtaining the intersection using a Venn diagram， network topology analysis， GO functional enrichment analysis and KEGG pathway enrichment analysis were performed to screen the core targets and pathways. Molecular docking was employed to validate the interactions between key active ingredients of Chaihu Shugan San and the core targets. The UALCAN and HPA databases were utilized to investigate the differential expression of the core targets between normal human breast tissues and invasive breast cancer tissues， thereby evaluating their clinical value.

Result

The potential targets of Chaihu Shugan San in the chemoprevention of breast cancer mainly included TP53， AKT1， IL6， STAT3， EGFR， JUN， IL1B， BCL2， TNF， CASP3， and MYC. Enrichment analysis showed that these targets were significantly enriched in the regulation of mitotic cell cycle， positive regulation of tumor necrosis f

actor production， and key pathways such as Wnt， Rap1， and phospholipase D. Molecular docking demonstrated that the binding energies between key active ingredients of Chaihu Shugan San（quercetin， kaempferol， naringenin， isorhamnetin， and luteolin） and the core targets （PTGS2， ESR1， HSP90AA1， AR，and PPARG）were all below -5 kcal/mol， indicating strong binding affinity. Further analysis using UALCAN platform and HPA database revealed that the expression of ESR1 and HSP90AA1 was significantly upregulated in invasive breast cancer tissues（

0.05）.

Conclusion

Chaihu Shugan San may exert its chemopreventive effects against breast cancer by regulating multiple targets such as ESR1 and HSP90AA1， and by synergistically acting on multiple signaling pathways including Wnt， Rap1， and phospholipase D.

关键词

Keywords

references

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