| 引用本文:张嘉伟1，文丽梅2，胡君萍1，杨建华2.基于网络药理学和分子对接探讨肉苁蓉苯乙醇总苷对肝细胞癌的潜在分子机制[J].世界中医药,2022,(12):. |
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| 基于网络药理学和分子对接探讨肉苁蓉苯乙醇总苷对肝细胞癌的潜在分子机制 |
| Potential Molecular Mechanism of Phenylethanoid Glycosides from Herba Cistanches against Hepatocellular Carcinoma:Based on Network Pharmacology and Molecular Docking |
| 投稿时间：2021-05-20 |
| DOI：10.3969/j.issn.1673-7202.2022.12.006 |
| 中文关键词: 肉苁蓉苯乙醇总苷 肝细胞癌 网络药理学 分子对接 |
| English Keywords:Phenylethanoid glycosides from Herba Cistanches Hepatocellular carcinoma Network pharmacology Molecular docking |
| 基金项目:新疆维吾尔自治区自然科学基金资助项目(2021D01C347)；新疆维吾尔自治区科技厅科技创新领军人物后备人选项目（2019XS14）；新疆维吾尔自治区重点实验室项目（XJDX1713） |
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| 中文摘要: |
| 目的：通过网络药理学及分子对接技术，探讨肉苁蓉苯乙醇总苷(CPhGs)治疗肝细胞癌(HCC)的潜在分子机制。方法：应用中药系统药理学数据库与分析平台（TCMSP）等数据库及文献收集肉苁蓉苯乙醇总苷的活性成分及潜在作用靶点。通过TTD，GeneCards等数据库获得与HCC相关的疾病基因，得到药物靶点与疾病靶点的交集为肉苁蓉苯乙醇总苷治疗HCC的潜在作用靶点，将交集靶点导入蛋白质-蛋白质相互作用（PPI）网络，筛选关键靶点。将关键靶点导入DAVID数据库，进行基因本体（GO）富集分析和京都基因和基因组百科全书（KEGG）通路富集分析。最终，利用Autodock vina软件对筛选出的蛋白与肉苁蓉苯乙醇总苷活性成分进行分子对接。结果：肉苁蓉苯乙醇总苷中有29种活性成分及410个靶基因，涉及PI3K-AKT信号通路、癌症信号通路、癌症蛋白聚糖通路、VEGF信号通路等以发挥治疗HCC的作用。分子对接结果显示，筛选的靶点受体蛋白与活性成分具有较好的结合活性。结论：肉苁蓉苯乙醇总苷可能通过多组分、多靶点和多途径的方式调节癌细胞、血管生成等相关靶标和途径，从而对HCC产生治疗作用。 |
| English Summary: |
| To explore the potential molecular mechanism of phenylethanoid glycosides from Herba Cistanches(CPhGs) against hepatocellular carcinoma(HCC) through network pharmacology and molecular docking.Methods:The active ingredients and potential targets of CPhGs were retrieved from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) and other databases and literature，and targets related to HCC from Therapeutic Target Database(TTD)，Genecards，and other databases.Thereby，the common targets of CPhGs and the disease were yielded and the protein-protein interaction(PPI) network was constructed to screen the key targets.Key targets were imported into DAVID for Gene Ontology(GO) term enrichment and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment.Finally，AutoDock vina was employed for molecular docking of main active ingredients and core targets.Results:A total of 29 active ingredients in CPhGs were screened out，involving 410 target genes.The signaling pathways directly related to the treatment of HCC were cancer signaling pathway，cancer proteoglycan pathway，phosphatidylinositol 3-kinase-protein kinase B(PI3K-Akt) signaling pathway，vascular endothelial growth factor(VEGF) signaling pathway，etc.The molecular docking results show that the screened target receptor proteins had high binding affinity to the active ingredients.Conclusion:CPhGs may regulate cancer cells，angiogenesis，and others through multiple components，multiple targets，and multiple pathways，thereby exerting therapeutic effect on HCC. |
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