基于网络药理学及分子对接技术探讨调和止动方治疗儿童抽动障碍的分子机制

doi:10.20274/j.cnki.issn.1674-3865.2025.03.016

中国中西医结合儿科学 ›› 2025, Vol. 17 ›› Issue (3): 270-276.doi: 10.20274/j.cnki.issn.1674-3865.2025.03.016

• 小儿中药应用研究 • 上一篇

基于网络药理学及分子对接技术探讨调和止动方治疗儿童抽动障碍的分子机制

祁波, 陈玉燕(), 王晓鸣, 程申

310006 杭州，浙江中医药大学附属第一附属医院儿科

收稿日期:2024-12-12 修回日期:2025-01-26 出版日期:2025-06-25 上线日期:2025-06-25
通讯作者: 陈玉燕 E-mail:chyuyan@163.com
作者简介:祁波（1988?），男，医学硕士，主治医师。研究方向：抽动、多动等神经系统疾病的诊治
基金资助:
浙江省中医药科技计划项目(2024ZF069);国家中医药管理局科技司-浙江省中医药管理局共建科技计划项目(GZY-ZJ-KJ-23014)

Exploration of molecular mechanism of Tiaohe Zhidong prescription in the treatment of childhood tic disorders based on network pharmacology and molecular docking technology

Bo QI, Yuyan CHEN(), Xiaoming WANG, Shen CHENG

The First Affiliated Hospital of Zhejiang Chinese Medical University，Hangzhou 310006，China

Received:2024-12-12 Revised:2025-01-26 Published:2025-06-25 Online:2025-06-25
Contact: Yuyan CHEN E-mail:chyuyan@163.com
Supported by:
The Fund Project of Zhejiang Provincial Administration of Traditional Chinese Medicine

摘要/Abstract

摘要：

目的利用网络药理学及分子对接技术研究调和止动方治疗儿童抽动障碍的潜在作用机制。方法在TCMSP数据库查找调和止动方所含中药的化学成分，进行活性成分筛选并获取活性成分的作用靶点，检索CTD、OMIM数据库获取抽动障碍的疾病靶点，取两者交集靶点，利用String数据库构建靶标的蛋白互作网络，使用R软件进行GO富集分析及KEGG通路富集分析，并借助分子对接软件将核心成分与潜在的作用靶点对接验证。结果本研究中共发现调和止动方有23个核心成分与34个抽动障碍靶点，主要涉及芍药苷、儿茶素、去氢钩藤碱、钩藤碱与白细胞介素-6、肿瘤坏死因子以及前列腺素内过氧化物合酶2(PTGS2)。KEGG富集通路主要包括多巴胺等神经递质以及炎症因子信号通路。分子对接结果显示，儿茶素可能是调和止动方治疗儿童抽动障碍的活性成分，PTGS2为关键靶标蛋白。结论调和止动方主要通过调节神经递质、免疫调节、抗炎等多途径发挥治疗儿童抽动障碍的作用，体现了中药制剂多成分和多靶标对机体整体调控的特点。

关键词: 抽动障碍, 调和止动方, 网络药理学, 分子对接, 作用机制, 儿童

Abstract:

Objective To explore the potential mechanism of action of Tiaohe Zhidong prescription in the treatment of childhood tic disorders based on network pharmacology and molecular docking technology. Methods The Traditional Chinese Medicine Systems Pharmacology Database(TCMSP) was searched for the ingredients of Chinese medicine in Tiaohe Zhidong prescription to screen for the active ingredients and obtain the targets of active ingredients；the disease targets of tic disorders were obtained from CTD and OMIM databases. The intersection targets were taken. The protein?protein interaction network of the targets was established using String database. The enrichment analysis of Gene Ontology(GO) and the enrichment analysis of Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway were performed by R software, and the core ingredients and the potential targets of action were docked for verification with the aid of molecular docking software. Results In this study, a total of 23 core ingredients in Tiaohe Zhidong prescription and 34 targets of tic disorders were found, mainly involving paeoniflorin, cianidanol, corynoxeine, rhynchophylline, and IL-6, TNF, and PTGS2. The enriched pathways in KEGG mainly included dopamine and other neurotransmitters, as well as inflammatory factor signaling pathways. The molecular docking results showed that cianidanol might be the active ingredient in Tiaohe Zhidong prescription for the treatment of childhood tic disorders, and PTGS2 was the key target protein. Conclusion Tiaohe Zhidong prescription mainly exerts its therapeutic effects on childhood tic disorders through multiple mechanisms, including regulation of neurotransmitters, immune modulation, and anti?inflammation, which reflects the characteristics of traditional Chinese medicine formulations in achieving whole?body regulation through multiple components and multiple targets.

Key words: Tic disorders, Tiaohe Zhidong prescription, Network pharmacology, Molecular docking, Mechanism of action, Child

中图分类号:

R277.7

祁波, 陈玉燕, 王晓鸣, 程申. 基于网络药理学及分子对接技术探讨调和止动方治疗儿童抽动障碍的分子机制[J]. 中国中西医结合儿科学, 2025, 17(3): 270-276.

Bo QI, Yuyan CHEN, Xiaoming WANG, Shen CHENG. Exploration of molecular mechanism of Tiaohe Zhidong prescription in the treatment of childhood tic disorders based on network pharmacology and molecular docking technology[J]. Chinese Pediatrics of Integrated Traditional and Western Medicine, 2025, 17(3): 270-276.

图/表 3

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参考文献 29

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药物	成分	Degree	药物	成分	Degree
钩藤（GT24）	Quercetin	17	钩藤（GT19）	Isorhynchophylline	7
钩藤（GT30）	Yohimbine	13	钩藤（GT6）	(E)?2?[(3R,6'S,7'S,8'aS)?6'?ethyl?2?keto?spiro[indoline?3,1'?indolizidine]?7'?yl]?3?methoxy?acrylic acid methyl ester	7
钩藤（GT9）	coryincine	12	郁金（YJ1）	Naringenin	7
钩藤（GT16）	Hirsutine	11	柴胡（CH5）	Isorhamnetin	6
钩藤（GT8）	Beta?Sitosterol	11	钩藤（GT10）	corynoxeine	6
钩藤（GT20）	kaempferol	10	钩藤（GT17）	isocorynantheic acid	6
钩藤（GT11）	Hirsuteine	9	钩藤（GT2）	(1'R,3S,4a'S,5a'S,10a'R)?1'?methyl?2?oxo?1',4a',5',5a',7',8',10',10a'?octahydrospiro[indoline?3,6'?pyrano[3,4?f]indolizine]?4'?carboxylic acid	6
钩藤（GT28）	Tetrahydroalstonine	9	钩藤（GT23）	Mitraphyllic acid	6
枳壳（ZK3）	Nobiletin	9	钩藤（GT26）	Rhynchophylline A	6
钩藤（GT21）	methyl (E)?2?[(2S,3R,12bS)?3?vinyl?1,2,3,4,6,7,12,12b?octahydroindolo[3,2?h]quinolizin?2?yl]?3?methoxy?prop?2?enoate	8	钩藤（GT3）	(1'R,3S,4a'S,5a'S,10a'R)?1'?methyl?2?oxo?1',4a',5',5a',7',8',10',10a'?octahydrospiro[indoline?3,6'?pyrano[3,4?f]indolizine]?5'?carboxylic acid	6
钩藤（GT22）	methyl (E)?2?[(2S,3Z,12bS)?3?ethylidene?2,4,6,7,12,12b?hexahydro?1H?indolo[3,2?h]quinolizin?2?yl]?3?methoxyprop?2?enoate	8	钩藤（GT4）	(2S,12bR)?methyl 2?((E)?1?oxobut?2?en?2?yl)?1,2,6,7,12,12b?hexahydroindolo[2,3?a]quinolizine?3?carboxylate	6
钩藤（CH8）	Stigmasterol	7

药物	成分	靶点	对接数值
白芍（BS1）	儿茶素（Cianidanol）	PTGS2	-6.648
白芍（BS2）	芍药苷（Paeoniflorin）	IL-6	-4.140
白芍（BS2）	芍药苷（Paeoniflorin）	TNF	-4.464
钩藤（GT10）	去氢钩藤碱（Corynoxeine）	PTGS2	-3.830
钩藤（GT25）	钩藤碱（Rhynchophylline）	PTGS2	-4.295

基于网络药理学及分子对接技术探讨调和止动方治疗儿童抽动障碍的分子机制

Exploration of molecular mechanism of Tiaohe Zhidong prescription in the treatment of childhood tic disorders based on network pharmacology and molecular docking technology

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