Exploration of the molecular mechanism of Compound Danshen Tablets in radiosensitivity of breast cancer based on network pharmacology and molecular docking techniques

ZHENG Xi-ya; CHEN Zhu; RAO Xiao-hui; LUO Qian-wen; LIN Hong; TU Yu; LONG Fang-yi

doi:10.11659/jjssx.12E025041

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Exploration of the molecular mechanism of Compound Danshen Tablets in radiosensitivity of breast cancer based on network pharmacology and molecular docking techniques

Precise Diagnosis and Treatment of Breast and Thyroid Diseases | 更新时间：2026-07-31

- Exploration of the molecular mechanism of Compound Danshen Tablets in radiosensitivity of breast cancer based on network pharmacology and molecular docking techniques
- JOURNAL OF REGIONAL ANATOMY AND OPERATIVE SURGERY Vol. 35, Issue 8, Pages: 657-665(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
  3.成都中医药大学药学院，四川成都 610075
- 作者简介：
- 基金信息：
- DOI：10.11659/jjssx.12E025041
  CLC： R932/R285
- Received：08 December 2025，
  
  Online First：31 July 2026，
  
  Published：25 August 2026
- 稿件说明：
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郑浠雅,陈竹,饶小慧等.基于网络药理学与分子对接技术探讨复方丹参片对乳腺癌放疗增敏作用的分子机制[J].局解手术学杂志,2026,35(08):657-665.

ZHENG Xi-ya,CHEN Zhu,RAO Xiao-hui,et al.Exploration of the molecular mechanism of Compound Danshen Tablets in radiosensitivity of breast cancer based on network pharmacology and molecular docking techniques[J].JOURNAL OF REGIONAL ANATOMY AND OPERATIVE SURGERY,2026,35(08):657-665.
郑浠雅,陈竹,饶小慧等.基于网络药理学与分子对接技术探讨复方丹参片对乳腺癌放疗增敏作用的分子机制[J].局解手术学杂志,2026,35(08):657-665. DOI： 10.11659/jjssx.12E025041.

ZHENG Xi-ya,CHEN Zhu,RAO Xiao-hui,et al.Exploration of the molecular mechanism of Compound Danshen Tablets in radiosensitivity of breast cancer based on network pharmacology and molecular docking techniques[J].JOURNAL OF REGIONAL ANATOMY AND OPERATIVE SURGERY,2026,35(08):657-665. DOI： 10.11659/jjssx.12E025041.

摘要

目的

运用网络药理学和分子对接技术探讨复方丹参片对乳腺癌放疗增敏的潜在作用机制。

方法

通过中药系统药理学数据库分析平台（TCMSP）和Swiss Target Prediction平台筛选复方丹参片中的活性成分及其靶点；在GeneCards和在线人类孟德尔遗传（OMIM）数据库中检索乳腺癌放疗抵抗的相关靶点；采用Venn图筛选药物与疾病的交集靶点，利用Cytoscape软件将核心靶点可视化，并进行网络拓扑分析。采用GO功能富集分析及KEGG通路分析预测其作用机制。通过GEPIA在线工具和HPA数据库验证核心靶点的表达水平，并进行核心靶点生存分析。利用分子对接技术验证核心活性成分与核心靶点之间的结合能力，并使用PyMOL将结果可视化。

结果

复方丹参片共有76个活性成分、530个相关靶点；乳腺癌放疗抵抗有1 047个疾病靶点；复方丹参片与乳腺癌放疗抵抗交集靶点共163个，前5个核心靶点为JUN、MMP9、BCL2、IL-6、AKT1；槲皮素、积雪草酸、乙酸冰片酯等是复方丹参片主要活性成分；GO和KEGG分析结果显示，复方丹参片可能通过PI3K/AKT信号通路、细胞衰老等通路发挥作用。核心靶点生存分析显示，BCL2、EGFR、IL-1β、IL-6、TNF和TP53高表达以及HIF1A、MMP9和STAT3低表达与患者预后较好相关；分子对接结果显示，复方丹参片主要成分与核心靶点具有良好的结合活性。

结论

复方丹参片可能通过作用于JUN、MMP9、BCL2等核心靶点，调控PI3K/AKT信号通路、细胞衰老等相关生物学过程，从而发挥放疗增敏作用。

Abstract

Objective

To explore the potential mechanism of Compound Danshen Tablets in radiosensitivity of breast cancer using network pharmacology and molecular docking techniques.

Methods

The active ingredients and their targets of Compound Danshen Tablets were screened by the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform（TCMSP） and the Swiss Target Prediction platform.Breast cancer radiotherapy resistance-related targets were retrieved from the GeneCards and Online Mendelian Inheritance in Man（OMIM） databases.The intersection targets between Compound Danshen Tablets and radiotherapy resistance in breast cancer were identified by Venn diagram.Cytoscape software was applied to visualize the core targets and perform network topology analysis.GO functional enrichment analysis and KEGG pathway analysis were conducted to predict the potential mechanisms of action.The expression levels of the core targets were validated by the GEPIA online tool and the HPA database. Molecular docking technique was performed to verify the binding affinity between the core active ingredients and core targets，and the docking results were visualized by PyMOL.

Results

Compound Danshen Tablets contained 76 active ingredients and 530 related targets. A total of 1 047 disease targets associated with radiotherapy resistance in breast cancer.There were 163 intersecting targets between Compound Danshen Tablets and radiotherapy resistance in breast cancer， among which the top five core targets were JUN，MMP9，BCL2，IL-6，and AKT1.Quercetin，asiatic acid，and bronyl acetate were the main active ingredients of Compound Danshen Tablets.GO and KEGG analysis indicated that Compound Danshen Tablets may exert its effects through the PI3K/AKT signaling pathway and cellular senescence.Survival analysis of the core targets revealed that higher expression of BCL2，EGFR，IL-1β，IL-6，TNF，and TP53，as well as lower expression of HIF1A，MMP9，and STAT3，were associated with better prognosis.Molecular docking results demonstrated that the main ingredients of Compound Danshen Tablets had good binding affinity with the core targets.

Conclusion

Compound Danshen Tablets may exert radiosensitizing effects by acting on core targets，including JUN，MMP9，and BCL2，and regulating related biological processes such as the PI3K/AKT signaling pathway and cellular senescence.

关键词

Keywords

references

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