A Study of the Mechanism of Baihe Dihuang Decoction in the Treatment of Hepatocellular Carcinoma Based on Network Pharmacology and Molecular Docking

He Yan; Zhang Zi-ling; Zhao Yan-tong; Li Xiao-jing; Wei Mei

doi:10.12052/gdutxb.210148

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A Study of the Mechanism of Baihe Dihuang Decoction in the Treatment of Hepatocellular Carcinoma Based on Network Pharmacology and Molecular Docking

更新时间：2026-05-27

- A Study of the Mechanism of Baihe Dihuang Decoction in the Treatment of Hepatocellular Carcinoma Based on Network Pharmacology and Molecular Docking
- Vol. 39, Issue 4, Pages: 98-106(2022)
- 作者机构：
  
  1. 广东工业大学生物医药学院,广东,广州,510006
  2. 广东一方制药有限公司广东省中药配方颗粒企业重点实验室,广东,佛山,528244
- 作者简介：
- 基金信息：
- DOI：10.12052/gdutxb.210148
  CLC： R285
- Online First：10 July 2022，
  
  Published：2022
- 稿件说明：
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何燕, 张紫菱, 招彦彤, 黎晓静, 魏梅. 基于网络药理学和分子对接技术的百合地黄汤抗肝癌作用机制研究[J]. 广东工业大学学报, 2022, 39(4): 98-106.

He Yan, Zhang Zi-ling, Zhao Yan-tong, et al. A Study of the Mechanism of Baihe Dihuang Decoction in the Treatment of Hepatocellular Carcinoma Based on Network Pharmacology and Molecular Docking[J]. 2022, 39(4): 98-106.
何燕, 张紫菱, 招彦彤, 黎晓静, 魏梅. 基于网络药理学和分子对接技术的百合地黄汤抗肝癌作用机制研究[J]. 广东工业大学学报, 2022, 39(4): 98-106. DOI： 10.12052/gdutxb.210148.

He Yan, Zhang Zi-ling, Zhao Yan-tong, et al. A Study of the Mechanism of Baihe Dihuang Decoction in the Treatment of Hepatocellular Carcinoma Based on Network Pharmacology and Molecular Docking[J]. 2022, 39(4): 98-106. DOI： 10.12052/gdutxb.210148.

摘要

中医药是我国肝癌患者综合治疗方案的重要组成部分之一，本文基于网络药理学和分子对接技术探讨经典名方百合地黄汤治疗肝癌的作用机制。通过TCMSP数据库和文献挖掘百合地黄汤的化学成分，借助SwissTargetPrediction数据库预测其作用靶点，经Uniprot数据库将靶点蛋白名称标准化。从OMIM、GeneCards数据库获取肝癌的有效治疗靶点。取百合地黄汤作用靶点与肝癌靶点制作韦恩图，运用String数据库结合Cytoscape3.7.2软件对百合地黄汤抗肝癌的潜在作用靶点作蛋白相互作用网络，构建“药物−化学成分−作用靶点”和“药物−活性成分−抗肝癌靶点”网络图。利用David平台对百合地黄汤抗肝癌潜在作用靶点进行GO(基因本体)和KEGG(京都基因与基因组)富集分析。运用Autodock Vina软件对百合地黄汤的主要活性成分与核心作用靶点进行分子对接验证。收集得到百合地黄汤131个化学成分，主要活性成分有山奈酚、百合皂苷、百合苷C等，共得到58个百合地黄汤抗肝癌靶点。蛋白−蛋白相互作用(Protein-Protein Interaction

PPI)网络计算出主要有STAT3、CASP3、VEGFA等关键靶点。富集分析得到91条信号通路，涉及癌症蛋白聚糖、VEGF信号通路、PI3K-Akt信号通路等。分子对接结果表明百合地黄汤与肝癌蛋白靶点具有较好的亲和性。百合地黄汤通过多成分、多靶点、多通路抑制肿瘤细胞增殖，促进肿瘤细胞凋亡来治疗肝癌。

Abstract

Traditional Chinese medicine is an important part of the comprehensive treatment of hepatocellular carcinoma (HCC) patients in China. To explore the potential mechanism of Baihe Dihuang Decoction in the treatment of hepatocellular carcinoma

the network pharmacology and molecular docking was used. Excavating the ingredient of each drug in Baihe Dihuang Decoction used TCMSP database and literature

and its target protein was predicted by the Swiss Target Prediction database. Disease targets relating to hepatocellular carcinoma were screened out through OMIM and Gene Cards databases

and the target protein name was standardized by the UniProt database. The drug targets and disease targets were selected to make a Veen diagram. PPI network of potential targets was constructed using STRING platform combined with Cytoscape3.7.2 software

and GO (Gene Ontology) analysis and KEGG (Kyoto Encyclopedia of Gene and Genomes) pathways data were obtained to conduct enrichment analysis and predict its mechanism of action. One hundred thirty-one chemical components of Baihe Dihuang Decoction were collected. And the main active components included kaempferol

brownioside and lilioside C. 58 targets of Baihe Dihuang Decoction for the treatment of hepatocellular carcinoma were selected. The PPI network showed the key targets were STAT3

CASP3

VEGFA. The enrichment analysis of KEGG screened out 91 signaling pathways including cancer proteoglycan

VEGF signaling pathway

and PI3K Akt signaling pathway. The results of molecular docking showed that the main active components in Baihe Dihuang Decoction had a stable binding activity with core targets. The compounds in Baihe Dihuang Decoction can play a therapeutic role in the treatment of HCC by acting on multiple targets and multiple pathways to inhibit the proliferation of tumor cells and promote the apoptosis of tumor cells.

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references

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