基于数据挖掘与网络药理学的中医药治疗甲亢用药规律与潜在分子机制研究#br#

中国医药导刊 ›› 2023, Vol. 25 ›› Issue (11): 1144-1152.

基于数据挖掘与网络药理学的中医药治疗甲亢用药规律与潜在分子机制研究#br#

赵青1，陈挺2a，庞涛2b，郑敏3，杨钰凤1，项泽慧3，张凤2b，马红妹2b*，舒薇1*

1.上海静安区闸北中心医院药剂科，上海 200070；
2.上海长征医院心内科a，药材科b，上海 200003；
3.上海中医药大学中药学院，上海 201203

收稿日期:2023-10-25 修回日期:2023-11-01 出版日期:2023-11-28 发布日期:2023-11-28
基金资助:
上海市临床药学重点专科建设项目（项目编号：沪卫药政〔2019〕1号-2）；金字塔人才工程（1016）；上海市科委生物医药科技支撑专项项目（项目编号：21S21902700；项目名称：一种治疗乳腺癌新药仙人菇口服液的临床前研究）；海军军医大学“深蓝”工程远航人才计划

Study on the Medication Rules and Potential Molecular Mechanisms of TCM Treatment of Hyperthyroidism Based on Data Mining#br# and Network Pharmacology#br#

1.Department of Pharmacy， Shanghai Zhabei Central Hospital， Shanghai 200070， China；
2.Department of Cardiologya， Department of Pharmacyb， Shanghai Changzheng Hospital， Shanghai 200003， China；
3.School of Pharmacy， Shanghai University of Traditional Chinese Medicine， Shanghai 201203， China

Received:2023-10-25 Revised:2023-11-01 Online:2023-11-28 Published:2023-11-28

摘要/Abstract

摘要： 目的：探究治疗甲亢的中药复方遣药组方规律，以及核心组方所含关键化合物的潜在分子机制。方法：在PubMed、EBSCO Medline、Cochrane Library、CNKI、万方、维普、CBM等数据库中检索自建库至2023年8月发表的有关现代临床研究中治疗甲亢方剂的文献，基于IBM SPSS Modeler 18.0 和Statistics 19.0软件，利用关联规则（Apriori 算法）及聚类分析，对这些方剂的用药特点及组方规律进行分析。采用TCMSP、Batman-TCM、Swiss Target Prediction、GeneCards、OMIM平台收集成分作用靶标及疾病靶标，构建中药-成分-治疗甲亢靶点作用网络，采用metascape分析潜在靶点参与的生物过程及信号通路，分析核心组方治疗甲亢的潜在机制。结果：共纳入现代方剂 507个，涉及中药267味，组方用药以温寒、苦甘为主，主入肝经，通过聚类分析及关联规则分析挖掘出核心组方的包括白芍、柴胡、栀子、当归、甘草、夏枯草、浙贝母、牡丹皮、牡蛎等9个中药，粗毛甘草素C、芍药苷、槲皮素等成分是核心药物治疗甲亢的主要成分；涉及靶点包括TNF、IL6、MMP9、PTGS2、HIF1A、IGF1R。发挥作用以通过AGE-RAGE信号通路、酪氨酸激酶抑制抵抗、MAPK 信号通路、内分泌抵抗、PI3K-AKT信号等抗炎及调节细胞周期的通路为主。结论：甲亢的治疗遵从疏肝解郁、理气化痰、活血祛瘀，同时兼有滋阴养血和补益元气的治疗原则，挖掘的核心组方可能通过增强机体免疫、抑制炎症级联反应、调节甲状腺细胞增殖与凋亡发挥治疗甲亢的功效。

关键词: 甲亢, 数据挖掘, 关联规则, 中药现代复方, 网络药理学

Abstract: Objective： To explore the medication rules of traditional Chinese medicine (TCM) recipes in the treatment of hyperthyroidism and the potential molecular mechanism of key compounds contained in the core recipes. Methods： The literatures on the recipes for the treatment of hyperthyroidism in modern clinical studies published before August 2023 were searched in PubMed， EBSCO Medline， Cochrane Library， CNKI， Wanfang， VIP， CBM and other databases. Based on IBM SPSS Modeler 18.0 and Statistics 19.0 software， using association rule (Apriori algorithm) and cluster analysis， the medication rules of these recipes were analyzed. TCMSP， Batman-TCM， Swiss Target Prediction， GeneCards， and OMIM platforms were used to collect component of core recipes and their active targets， as well as disease targets. A visual PPI network was constructed and enrichment analysis of GO and KEGG pathways for key targets was analyzed in metascape for studying potential mechanism of core recipes in the treatment of hyperthyroidism. Results： A total of 507 modern recipes were included， involving 267 TCMs. The drug properties in these recipes are mainly warm and cold， bitter and sweet， and mainly enter the liver meridian. Through cluster analysis and association rule analysis， the core componets in the recipes including Baishao (Paeoniae Radix Alba)， Chaihu (Bupleuri Radix)， Zhizi (Gardeniae Fructus)， Danggui (Angelica Sinensis Radix)， Gancao (Glycyrrhizae Radix et Rhizoma)， Xiakucao (Prunellae Spica)， Zhebeimu (Fritillariae Thunbergii Bulbus)， Mudanpi (Moutan Cortex)， Muli (Ostreae Concha). Licorice C， paeoniflorin， quercetin showed the highest frequency and were recognized as the main active components of the core recipes for the treatment of hyperthyroidism， with the targets including TNF， IL6， MMP9， PTGS2， HIF1A， and IGF1R. The mainly involved pathways including AGE-RAGE signal pathway， tyrosine kinase inhibition resistance， MAPK signal pathway， endocrine resistance， PI3K-AKT signal and other anti-inflammation and cell cycle regulating pathways. Conclusion： The treatment of hyperthyroidism follows the principles of smoothing the liver and relieving depression， regulating qi and resolving phlegm， promoting blood circulation and removing blood stasis， and laying emphasis on yin， blood and vitality nourishing. The core recipes in this study may play a role in the treatment of hyperthyroidism by enhancing the body′s immunity， inhibiting the inflammatory cascade， and regulating the proliferation and apoptosis of thyroid cells.

Key words: Hyperthyroidism, Data mining, Association rules, Traditional Chinese medicine compound recipes, Network pharmacology

中图分类号:

R285

赵青, 陈挺a, 庞涛b, 郑敏, 杨钰凤, 项泽慧, 张凤b, 马红妹b, 舒薇. 基于数据挖掘与网络药理学的中医药治疗甲亢用药规律与潜在分子机制研究#br#[J]. 中国医药导刊, 2023, 25(11): 1144-1152.

ZHAO Qing, CHEN Tinga, PANG Taob, ZHENG Min, YANG Yufeng, XIANG Zehui, ZHANG Fengb, MA Hongmeib, SHU Wei. Study on the Medication Rules and Potential Molecular Mechanisms of TCM Treatment of Hyperthyroidism Based on Data Mining#br# and Network Pharmacology#br#[J]. CHINESE JOURNAL OF MEDICINAL GUIDE, 2023, 25(11): 1144-1152.

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