| 摘要: |
| 目的：运用网络药理学和分子对接探讨舒瘀消疬方治疗甲状腺癌（TC）的潜在作用机制。方法：利用TCMSP、Symmap数据库获取并筛选舒瘀消疬方的主要活性成分及药物作用靶点，并通过GeneCards数据库（筛选条件为Relevance score得分≥20）、TTD数据库、Drugbank数据库、PharmGKB数据库中获取TC的相关疾病靶点，整理以后剔除重复靶点，并与舒瘀消疬方的潜在靶点取交集，获得舒瘀消疬方治疗TC的核心靶点。利用Cytoscape 3.7.1软件、STRING数据库分别构建舒瘀消疬方治疗TC的潜在治疗靶点的“药物-成分-靶点”网络图和蛋白质-蛋白质相互作用(PPI)网络图。最后通过DAVID数据库对潜在治疗靶点进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析，并将富集结果进行可视化。通过Cytoscape 3.7.1软件筛选出核心有效成分和靶点，采用分子对接技术将主要活性成分与核心靶点进行分子对接。结果：舒瘀消疬方中各药经筛选后对应1 224个药物作用靶点，从多个疾病数据库中共获得1 271个疾病相关靶点，取交集获得潜在基因作用靶点203个。富集分析结果推测舒瘀消疬方主要通过癌症途径、磷脂酰肌醇3激酶/蛋白激酶B（PI3K/Akt）信号通路、丝裂原活化蛋白激酶(MAPK)信号通路等相关通路发挥作用；分子对接结果显示舒瘀消疬方中黄芩素、山姜素与细胞色素P450家族19亚家族A成员1(CYP19A1)、雌激素受体2(ESR2)结合性较好。结论：舒瘀消疬方可以通过多成分、多靶点、多通路治疗TC，为临床应用舒瘀消疬方治疗TC提供了一定的理论依据。 |
| 关键词: 甲状腺癌 舒瘀消疬方 网络药理学 分子对接 |
| DOI： |
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| Mechanism of action of Shuyu Xiaoli prescription in treatment of thyroid carcinoma：A study based on network pharmacology and molecular docking |
| CHEN Wenchun,PAN Bo,FENG Lei |
| (Hunan University of Chinese Medicine，Changsha 410208，Hunan，China;Hunan Provincial Hospital of Integrated Traditional Chinese and Western Medicine，Changsha 410006，Hunan，China) |
| Abstract: |
| Objective：To investigate the potential mechanism of action of Shuyu Xiaoli prescription in treatment of thyroid carcinoma (TC) based on network pharmacology and molecular docking.Methods：TCMSP and Symmap databases were used to obtain the main active components and action targets of Shuyu Xiaoli prescription，and GeneCards (with a relevance score of ≥20 as the screening condition)，TTD，Drugbank，and PharmGKB databases were used to obtain the disease targets of TC.After repeated targets were removed，the disease targets were intersected with the potential targets of Shuyu Xiaoli prescription to obtain the core targets of Shuyu Xiaoli prescription in the treatment of TC.Cytoscape 3.7.1 and STRING database were used to establish a drug-component-target network and a protein-protein interaction network for the potential therapeutic targets of Shuyu Xiaoli prescription in the treatment of TC.DAVID database was used to perform the gene ontology functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis of potential therapeutic targets，and the results were then visualized.Cytoscape 3.7.1 software was used to obtain core effective constituents and targets，and molecular docking was performed between main active components and core targets.Results：A total of 1 224 action targets were obtained for the drugs in Shuyu Xiaoli prescription，and 1271 disease targets were obtained from multiple disease databases，with 203 potential action targets obtained after intersection.The enrichment analyses showed that Shuyu Xiaoli prescription exerted a therapeutic effect mainly through the cancer pathway，the PI3K/Akt signaling pathway，and the mitogen-activated protein kinase signaling pathway.Molecular docking showed that baicalein and alpinetin in Shuyu Xiaoli prescription had a good binding activity to CYP19A1 and ESR2.Conclusion：Shuyu Xiaoli prescription exerts a therapeutic effect on TC through multiple components，targets，and pathways，which provides a theoretical basis for the clinical application of Shuyu Xiaoli prescription in the treatment of TC. |
| Key words: thyroid carcinoma Shuyu Xiaoli prescription network pharmacology molecular docking |
