| 徐立,李兆波.基于网络药理学和分子对接技术研究白附子抗胰腺癌的机制[J].安徽医药,2024,28(11):2152-2158. |
| 基于网络药理学和分子对接技术研究白附子抗胰腺癌的机制 |
| A network pharmacology and molecular docking approach to investigate the mechanism of Baifuzi on pancreatic cancer |
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| DOI：10.3969/j.issn.1009-6469.2024.11.007 |
| 中文关键词: 白附子 独角莲 胰腺癌 网络药理学 |
| 英文关键词: Baifuzi Typhonium giganteum Engl Pancreatic cancer Network pharmacology |
| 基金项目:陕西省教育厅科学研究计划项目( 17JK0218) |
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| 中文摘要: |
| 目的采用网络药理学方法研究白附子抗胰腺癌的潜在作用机制，并通过分子对接技术进行验证。方法 2022年 9― 12月利用中药系统药理学数据库( TCMSP)和本草组鉴数据库( HERB)收集白附子的有效成分和靶点，在人类基因信息数据库(GeneCards)中获取胰腺癌相关靶点信息后将药物靶点和疾病靶点进行比对分析获得交集靶点。将交集靶点导入 STRING数据库进行靶点之间的蛋白相互作用( PPI)分析，随后采用 Metascape数据库对靶点蛋白进行聚类后再进行基因本体( GO)与京都基因和基因组百科全书(KEEG)富集分析，并利用 Cytoscape 3.7.2软件构建白附子治疗胰腺癌有效活性成分 -靶点 -通路网络的相互作用关系。最后用 Autodock Vina结合 PyMOL对白附子抗胰腺的关键靶点和主要活性成分进行对接验证。结果通过筛选获得白附子中 17个有效活性成分及 12个抗胰腺癌的潜在靶点。白附子中可能发挥抗胰腺癌的主要成分乌索酸， β-谷甾醇，谷甾醇和齐墩果酸作用于核心靶点 JUN、TNF、INS、CASP3和 PTGS2，并可能通过调节癌症通路和癌症中的蛋白聚糖等代谢通路发挥抗胰腺癌的作用。分子对接数据表明所筛选的核心靶点与对应的有效活性成分均有较好的结合能力。结论白附子通过多成分和多靶点发挥抗胰腺癌的作用。这为进一步开发白附子作为治疗胰腺癌的药物提供了理论依据。 |
| 英文摘要: |
| Objective Using network pharmacology and molecular docking technology to discover and verify the potential mechanism of Baifuzi (BFZ, Typhonii rhizome) in treating pancreatic cancer.Methods The effective components and targets of BFZ were collected from TCM systematic pharmacology database (TCMSP) and Herbal Medicinal Herbs (HERB) database from September to December2022. Information of the pancreatic cancer related targets was obtained from GeneCards database. The drug related targets were compared to the disease related targets to obtain their intersection targets. The protein-protein interaction (PPI) information of intersectiontargets was conducted in STRING database. Metascape database was employed for the MCODE, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEEG) analysis of target proteins. The network interaction of the active components-target-pathway ofBFZ in treating pancreatic cancer was constructed using Cytoscape 3.7.2 software. Finally, Autodock Vina and PyMOL were used todock and verify the key targets and active ingredients of BFZ.Results BFZ contains 17 active components which related to 12 potential targets that modulating pancreatic cancer. Ursolic acid, β-sitosterol, sitosterol, and oleanolic acid act on the core targets JUN, TNF, INS, CASP3 and PTGS2 which play anti-pancreatic cancer role by regulating metabolic pathways such as pathways in cancer and Proteoglycans in cancer. Molecular docking result showed that the selected core target had strong binding ability with the corresponding active components.Conclusions BFZ plays an anti-pancreatic cancer role through multi components and multi targets. This study provides a theoretical basis for further research on the treatment of pancreatic cancer with BFZ. |
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