神经药理学报 ›› 2025, Vol. 15 ›› Issue (6): 20-.DOI: 10.3969/j.issn.2095-1396.2025.06.003

• 研究论文 • 上一篇    下一篇

网络药理学与分子对接联合解析赤芍抗宫颈癌的关键靶点及信号通路机制

李天雯,邢浩宽,刘鑫淼,魏子欣,李黛琳,赵秋振   

  1. 河北北方学院药学院,河北省神经药理学重点实验室,张家口,075000,中国
  • 出版日期:2025-12-26 发布日期:2026-03-30
  • 通讯作者: 赵秋振,教授,医学硕士;研究方向:主要研究方向为医学心理学与基础医学
  • 作者简介:李天雯,研究方向:网络药理学
  • 基金资助:
    河北省创新创业教育教学改革研究与实践项目(No.2023cxcy159)

Network Pharmacology Combined with Molecular Docking to Elucidate the Key Targets and Signaling Pathway Mechanisms of Radix Paeoniae Rubra in Combating Cervical Cancer

LI Tian-wen, XING Hao-kuan, LIU Xin-miao, WEI Zi-xin, LI Dai-lin, ZHAO Qiu-zhen   

  1. School of Pharmacy, Hebei North University, Key Laboratory of Neuropharmacology of Hebei Province, Zhangjiakou, 075000, China
  • Online:2025-12-26 Published:2026-03-30

摘要:

目的:通过网络药理学和分子对接技术预测宫颈癌(cervical cancer,CC)的靶点以及研究赤芍抑制 CC 侵袭转移能力的作用和机制。方法:先通过TCMSP 数据库检索赤芍的化学成分并且通过Swiss Target Prediction 数据库预测赤芍的作用靶点。再通过GeneCards 数据库获取CC 的靶点。借助韦恩图获取药物靶 点与疾病靶点的共同靶点后,再通过STRING 数据库构建这些靶点蛋白之间的相互作用网络。并用Cytoscape 软件构建中药- 化合物- 靶点- 疾病网络再进行分析。利用DAVID 数据库进行富集分析和KEGG 通路分 析。得到关联度较高的九个蛋白进行分子对接。通过Uniport 和PDB 数据库下载关键蛋白的分子结构。利用 AutodockVina 进行关键蛋白与小分子的对接,利用Pymol 对对接结果进行可视化。结果:赤芍筛选出了12 个 有效成分和352 个靶点。宫颈癌筛选出2 499 个疾病靶点。通过韦恩图筛出了175 个交集靶点。PPI 分析确定 了EGFR、BCL2、AKT1、CASP3、STAT3、JUN、HSP90AA1、MMP9、HIF1 等关键靶点与赤芍抑制宫颈癌的作用 相关。GO 富集得到了671 条生物过程,179 条分子功能和94 条细胞组分的信息。KEGG 得到了151 条通路。 分子对接和可视化的结果显示EGFR、HSP90AA1、SOS、KRAS 等关键靶点有较强的结合能力。结论:网络药理 学展现出赤芍对于治疗宫颈癌的多种方法多个通路多个有效成分,揭示了赤芍可能通过RAS-ERK 信号通路对 抑制宫颈癌血管内皮细胞异常生长有重要作用。

关键词: 网络药理学, 赤芍, 宫颈癌, 分子对接

Abstract:

Objective: Using network pharmacology and molecular docking techniques to predict the targets of cervical cancer (CC) and investigate the role and mechanism of Radix Paeoniae Rubra in inhibiting the invasive and metastatic capabilities of CC. Methods: Firstly, the chemical components of Radix Paeoniae Rubra were retrieved through the TCMSP database and the action targets of Radix Paeoniae Rubra were predicted through the Swiss Target Prediction database. Then, the targets of cervical cancer (CC) were obtained through the Gene Cards database. The intersection targets of drugs and diseases were obtained by using Venn diagrams. After obtaining the common targets between drug targets and disease targets using a Venn diagram, the protein-protein interaction network of these targets was constructed through the STRING database. Additionally, the traditional Chinese medicine-compound-targetdisease network was built and analyzed using Cytoscape software. Enrichment analysis and KEGG pathway analysis were carried out by using the DAVID database. Some key proteins were obtained as materials for molecular docking. The molecular structures of key proteins were downloaded through the Uniport and PDB databases. The docking of key proteins with small molecules was carried out by using Sailvina, and the docking results were visualized by using Pymol. Results: Twelve active ingredients and 352 targets were screened out from Radix Paeoniae Rubra. 2 499 disease targets were screened out for cervical cancer. 175 intersection targets were screened out by using Venn diagrams. PPI analysis determined that key targets such as EGFR, BCL2, AKT1, CASP3, STAT3, JUN, HSP90AA1, MMP9, and HIF1 were related to the inhibitory effect of Radix Paeoniae Rubra on cervical cancer. GO enrichment analysis yielded 671 entries of biological processes, 179 entries of molecular functions, and 94 entries of cellular components. KEGG pathway analysis identified 151 pathways. The results of molecular docking and visualization showed that key targets such as EGFR, HSP90AA1, SOS, and KRAS had strong binding abilities. Conclusion: Network pharmacology has demonstrated multiple methods, multiple pathways and multiple active ingredients of Radix Paeoniae Rubra in the treatment of cervical cancer, revealing that Radix Paeoniae Rubra may play an important role in inhibiting the abnormal growth of vascular endothelial cells in cervical cancer through the RAS-ERK signaling pathway.

Key words: network pharmacology, radix paeoniae rubra, cervical cancer, molecular docking

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