| 摘要: |
| 目的:基于网络药理学及分子对接探讨菖菊止动方核心药物治疗抽动障碍(TD) 的作用机制。方法:基于文献研究及检
索中药系统药理数据库与分析平台( TCMSP),挖掘菖菊止动方中核心药物的活性成分并预测其活性成分作用靶点,检索
Drugbank、Genecards、OMIM、DisGeNET 和TTD 数据库,筛选TD 相关靶基因,并与药物靶点取交集。应用Cytoscape 3. 7. 2 软件构
建“中药-活性成分-靶点”网络并进行拓扑分析,利用STRING 数据库构建蛋白互作网络并筛选出核心靶点,利用DAVID 数据库
对交集靶点进行生物过程分析和通路富集分析。通过AutoDock Vina 和Pymol 将获得的核心成分和核心靶点进行分子对接。
结果:筛选出菖菊止动方核心药物中活性成分81 个,相关潜在靶点283 个;筛选出TD 相关靶基因2 250 个,提取交集靶点125 个,
筛选出核心靶点18 个,主要为蛋白激酶B1(AKT1)、白细胞介素6(IL-6)、肿瘤坏死因子(TNF)、白细胞介素1β(IL-1β)、雌激素
受体1(ESR1)等;共有靶点主要富集在神经活性配体-受体相互作用、钙信号通路、T 细胞受体信号通路等通路上,与对雌二醇
的反应、化学性突触传递、免疫反应过程等相关。分子对接结果显示核心成分与靶点具有较好的结合活性。结论:菖菊止动方
核心药物通过多成分、多靶点、多通路对TD 发挥治疗作用。 |
| 关键词: 抽动障碍 菖菊止动方 网络药理学 分子对接 |
| DOI：doi:10.13407/j.cnki.jpp.1672-108X.2023.02.001 |
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| 基金项目:北京中医药大学王俊宏教学名师工作坊项目,编号MSGZF-201818;北京中医药大学新教师启动基金项目,编号2020-JYB-XJSJJ-040。 |
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| Mechanism of the Core Drugs of Changju Zhidong Prescription in the Treatment of Tic Disorders Based on |
| Li Yuan, Cheng Shuang, Sun Ting, Zhang Qiang, Liu Yuan’ou, Zhai Rui, Wang Junhong |
| (Dongzhimen Hospital,Beijing University of Chinese Medicine, Beijing 100700, China
Beijing University of Chinese Medicine, Beijing 100700, China) |
| Abstract: |
| Objective: To explore the mechanism of the core drugs of Changju Zhidong prescription in the treatment of tic disorders
(TD) by network pharmacology. Methods: Based on literature research and retrieval of Traditional Chinese Medicine Systems
Pharmacology Database and Analysis Platform (TCMSP), we obtained the active ingredients of the core drugs in Changju Zhidong
prescription, and predicted their targets. Drugbank, Genecards, OMIM, DisGeNET and TTD databases were used to search TD-related
target genes, and they were intersected with the drug targets. Cytoscape 3. 7. 2 was used to construct the “drug-active ingredientstargets”
network and conduct topological analysis. STRING database was used to construct the protein-protein interaction network and
screen out the key targets. GO biological process analysis and KEGG pathway enrichment analysis were performed based on DAVID.
AutoDock Vina and Pymol were used to dock the molecules of the key ingredients with the key targets. Results: A total of 81 active
ingredients and 283 related potential targets were screened out. A total of 2 250 TD-related target genes were screened out, 125 key
targets were extracted, and 18 core targets were screened out, including protein kinase B1 (AKT1), interleukin-6 (IL-6), tumor
necrosis factor (TNF), interleukin-1β (IL-1β) and estrogen receptor 1 (ESR1). Common targets were mainly concentrated in
neuroactive ligand-receptor interaction, calcium signaling pathway, T cell receptor signaling pathway and other pathways, which were
related with response to estradiol, chemical synaptic transmission, and immune response. The results of molecular docking showed that
the key ingredients have a good binding activity with the key targets. Conclusion: The core drugs of Changju Zhidong prescription play
a therapeutic role on TD through multiple ingredients, multiple targets, and multiple pathways regulation. |
| Key words: tic disorders Changju Zhidong prescription network pharmacology molecular docking |
