摘要
目的 探讨杨丽新教授治疗抽动障碍的用药规律及作用机制。方法 搜集杨丽新教授2016年于广东省中医院儿科门诊治疗抽动障碍的病历资料,运用“中医传承辅助平台(V2.5)”对中药数据进行频数分析和关联度分析,获取核心组方,并根据结果进行网络药理学分析。用TCMSP、ETCM、TCMID、Batman等数据库筛选核心处方中药活性成分,利用Genecard、Drugbank等数据库获取抽动障碍相关疾病靶点并生成韦恩图,得到药物-疾病交集靶点并上传至STRING,使用Cytoscape 3.7.2构建核心网络。运用Metascape数据库对共同靶点进行GO功能及KEGG通路富集分析。运用AutoDock vina和Pyrx软件进行分子对接,进一步筛选核心处方治疗抽动障碍的核心靶点。结果 共录入3 443个病例,处方涉及77味中药,高频药物10味,寒性药物运用最多,多归肺经、脾经,性味以辛、甘、苦多见;关联规则得到32条数据,聚类分析得到4组核心组合。7种核心药物(陈皮、甘草、法半夏、竹茹、茯苓、牡蛎及钩藤)中的核心活性成分145个,靶点基因220个,疾病靶点1 290个,药物-疾病共同靶点共58个。GO功能富集条目422条,生物过程304条,细胞过程44条,分子功能74条,生物功能186条,KEGG富集通路68条。主要活性成分有山柰酚、7-甲氧基-2-甲基异黄酮、刺芒柄花素、β-豆甾醇等,作用于SLC6A4、SLC6A3、HTR2A、HTR2C等靶点,通过神经活性配体-受体相互作用、血清素神经突触、cGMP-PKG等关键信号通路进行调节实现。分子对接结果显示主要活性成分与核心靶点有强烈的结合活性。结论 通过数据挖掘、网络药理学分析和分子对接得出杨丽新教授治疗抽动障碍组方用药规律及作用机制,可为治疗抽动障碍的新方组合提供思路。
Objective To analyze the medication rules and mechanism of Professor YANG Lixin in the treatment of tic disorder(TD)and to provide reference for the treatment of tic disorder.Methods Medical records of Professor YANG Lixin’s treatment of tic disorder from the pediatric outpatient department of Guangdong Hospital of Chinese Medicine in 2016 was collected.Frequency analysis and cluster analysis were carried out by using TCM inheritance assistance platform(V2.5)to obtain the core prescriptions.Then network pharmacological analysis was conducted according to the above results.TCMSP,ETCM,TCMID,Batman and other databases were used to screen the active constituent of core prescription,then Genecard,Drugbank and other databases were used to obtain TDrelated disease targets and generate Venn diagram.The drug-disease intersection targets were obtained and uploaded to STRING.The core network was built by using Cytoscape 3.7.2.GO functional enrichment analysis and KEGG pathway enrichment analysis of common targets were performed using Metascape database.Finally,molecular docking was performed using AutoDock vina and Pyrx to further screen the core target of the core prescription for TD treatment.Results A total of 3443 medical records were collected,involving 77 kinds of Chinese medicinals,10 kinds of high-frequency drugs.The medicinal herb in cold nature was the most used.The main meridians were lung meridian and spleen meridian.The mainly medicinal flavor was pungent,sweet and bitter.A total of 32 data and 4 core combinations were obtained from the association rules and the cluster analysis,respectively.There were 145 core active ingredients,220 target genes,1290 disease targets,and 58 drug-disease common targets for 7 core drugs(Citri Reticulatae Pericarpium,Glycyrrhizae Radix et Rhizoma,Pinelliae Rhizoma Preparatum,Bambusae Caulis in Taenias,Poria,Ostreae Concha,Uncariae Ramulus Cum Uncis).There were 422 GO enrichment items,304 biological processes,44 cellular processes,74 molecular functions,186 biological functions,and 68 KEGG enrichment pathways.The main active ingredients are kaempferol,7-methoxy-2-methyl isoflavone,formononetin andβ-sitosterol,which mainly act on SLC6A4,SLC6A3,HTR2A and HTR2C,etc..Signal transduction is regulated through key signaling pathways such as neuroactive ligand-receptor interaction,serotonin synapses,cGMP-PKG.Molecular docking results showed that core targets had strong binding activity with their corresponding compounds.Conclusion Data mining,network pharmacological analysis and molecular docking were used to obtain the medication rules and the mechanism of Professor YANG Lixin for treating TD,which provide ideas for the new prescription combination in treating TD.
作者
胡彬文
段然
张潞璐
余婉儿
HU Binwen;DUAN Ran;ZHANG Lulu;YU Wan’er(LYU Ying Renowned Doctor’s Studio of Guangdong Provincial Hospital of Chinese Medicine,Guangzhou 510120 Guangdong,China;Department of Pediatrics,Guangdong Provincial Hospital of Chinese Medicine,Guangzhou 510120 Guangdong,China;Luogang Street Community Health Service Center of Huangpu District,Guangzhou 510700 Guangdong,China;Guangzhou University of Chinese Medicine,Guangzhou 510405 Guangdong,China)
出处
《中药新药与临床药理》
CAS
CSCD
北大核心
2024年第2期237-246,共10页
Traditional Chinese Drug Research and Clinical Pharmacology
基金
广东省科技厅海外名师项目(粤科智字[2022]6号)
国家中医药管理局罗笑容全国名老中医药专家传承工作室建设项目(14GG2X02)。
关键词
抽动障碍
用药规律
数据挖掘
网络药理学
作用机制
分子对接
tic disorders
medication rules
data mining
network pharmacology
mechanism of action
molecule docking
