基于网络药理学及分子对接研究桂芍葛芎汤治疗偏头痛的作用机制  

Exploration of the mechanism of Guishao Gexiong Decoction in treating migraine based on network pharmacology and molecular docking

作　　者：徐利飞 陆素琴 李慧 董秋平 XU Lifei;LU Suqin;LI Hui;DONG Qiuping(Zhenjiang Hospital Affiliated to Nanjing University of Chinese Medicine,Zhenjiang Hospital of Traditional Chinese Medicine,Jiangsu,Zhenjiang 212000,China)

机构地区：[1]南京中医药大学镇江附属医院镇江市中医院,江苏镇江212000

出　　处：《中国医药科学》2023年第23期35-39,共5页China Medicine And Pharmacy

基　　金：江苏省老年健康科研项目(LR2021030);镇江市老中医药专家学术经验继承工作项目(镇卫中医[2022]10号);镇江市“金山医者”医学领域人才培养对象项目(镇卫财务[2022]58号,镇财社[2022]142号)。

摘　　要：目的应用网络药理学和分子对接方法探讨桂芍葛芎汤治疗偏头痛的作用机制。方法采用TCMSP数据库中检索桂芍葛芎汤药物的相关活性成分,通过GeneCards数据库获取偏头痛的疾病靶点基因,采用Cytoscape构建桂芍葛芎汤-偏头痛-潜在靶点网络图。通过交互靶点基因本体(GO)和京都基因组与基因组百科全书通路(KEGG)富集分析研究桂芍葛芎汤和偏头痛的相关生物学过程和信号通路。将桂芍葛芎汤的关键活性成分与核心靶点进行分子对接验证。结果筛选出药物靶点958个,涉及活性成分共104个。偏头痛靶点3736个,桂芍葛芎汤治疗偏头痛的潜在作用靶点416个。桂芍葛芎汤治疗偏头痛的核心靶点基因为白蛋白(ALB)、肿瘤坏死因子(TNF)、白细胞介素-6(IL-6)、苏氨酸蛋白激酶(AKT1)、甘油醛3-磷酸脱氢酶(GAPDH)。神经活性配体-受体相互作用、血清素能突触、钙信号通路、环磷酸腺苷(cAMP)信号通路、癌症的途径等通络可能与桂芍葛芎汤防治偏头痛密切相关。通过分子对接验证表明部分活性成分与核心靶点之间具有良好的对接活性。结论花旗松素、β-谷甾醇、谷甾醇、儿茶酚、过氧麦角甾醇等作为桂芍葛芎汤治疗偏头痛的主要活性成分,通过作用于ALB、TNF、IL-6、AKT1、GAPDH等关键靶点,调控神经活性配体-受体相互作用、血清素能突触、钙信号通路、cAMP信号通路、癌症的途径等通路发挥作用。本研究体现了中药复方具有多成分、多通路、多靶点的特点,为进一步深入的临床研究提供科学依据。Objective To explore the mechanism of Guishao Gexiong Decoction in treating migraines using network pharmacology and molecular docking methods.Methods The relevant active ingredients of Guishao Gexiong Decoction were retrieved from the TCMSP database,the disease target genes of migraine were obtained through the GeneCards database,and the Guishao Gexiong decoction-migraine-potential target network diagram was constructed using Cytoscape.The biological processes and signaling pathways related to Guishao Gexiong Decoction and migraine were investigated through interactive target gene ontology(GO)and Kyoto encyclopedia of genes and genomes(KEGG)enrichment analysis.The molecular docking verification on the key active ingredients and core targets of Guishao Gexiong Decoction was performed.Results A total of 958 drug targets were screened,involving a total of 104 active ingredients.There were 3736 migraine targets,and there are 416 potential effect targets for Guishao Gexiong Decoction in the treatment of migraine.The core target genes of Guishao Gexiong Decoction in treating migraine were albumin(ALB),tumor necrosis factor(TNF),interleukin-6(IL-6),threonine-3-protein kinase(AKT1),and glyceraldehyde phosphate dehydrogenase(GAPDH).Neuroactive ligand-receptor interactions,serotonin synapses,calcium signaling pathways,cyclic adenpsine monophosphate(cAMP)signaling pathways,and cancer pathways may be closely related to the prevention and treatment of migraine with Guishao Gexiong Decoction.Molecular docking verification indicated that some active ingredients have good docking activity with core targets.Conclusion As the main active ingredients of Guishao Gexiong Decoction in the treatment of migraine,taxifolin,β-sitosterol,sitosterol,catechol,peroxy ergosterol,etc.,act on key targets such as ALB,TNF,IL6,AKT1,GAPDH,and regulate neuroactive ligand-receptor interactions,serotonin synapses,calcium signaling pathways,cAMP signaling pathways,and cancer pathways.This study reflects the characteristics of Chinese herbal compound r

关 键 词：网络药理学 分子对接 桂芍葛芎汤 偏头痛 

分 类 号：R277.7[医药卫生—中医学]