基于网络药理学和分子对接技术研究祛风药对徐长卿-川芎治疗心房颤动的作用机制  

On the Mechanism of Wind-expelling Drug Pair Xuchangqing-Chuanxiong in Treating Atrial Fibrillation Based on Network Pharmacology and Molecular Docking

作　　者：侯宁 张振贤[2] 陈若宏 黄瑶[2] HOU Ning;ZHANG Zhenxian;CHEN Ruohong;HUANG Yao(Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China;Yueyang Hospital of Integrated Traditional Chinese and Western Medicine,Shanghai University of Traditional Chinese Medicine,Shanghai 200437,China)

机构地区：[1]上海中医药大学,上海201203 [2]上海中医药大学附属岳阳中西医结合医院,上海200437

出　　处：《西部中医药》2023年第12期63-70,共8页Western Journal of Traditional Chinese Medicine

基　　金：国家自然科学基金(81603594)。

摘　　要：目的:采用网络药理学和分子对接方法探讨祛风药对徐长卿-川芎治疗心房颤动的作用机制。方法:使用中药系统药理学数据库与分析平台筛选徐长卿-川芎活性成分,通过Swiss target prediction数据库获得活性成分可能作用靶点,利用GeneCards数据库和OMIM数据库获得心房颤动作用靶点,药物靶点与疾病靶点,取交集得到治疗徐长卿-川芎治疗心房颤动的潜在作用靶点,利用STRING平台和构建潜在靶点蛋白-蛋白互作(protein proteininteraction,PPI)网络。运用Cytoscape 3.6.1软件构建“中药-成分-潜在靶点”网络和PPI网络进行网络拓扑分析获取核心靶点,通过基因注释工具Matescape对徐长卿-川芎治疗心房颤动的生物通路进行富集分析,使用CB-Dock平台进行分子对接。结果:筛选出徐长卿-川芎药对有效活性成分12种,预测靶点379个,与心房颤动相关靶点144个,PPI网络筛选出核心靶点34个。富集分析发现主要与细胞炎症、信号转导、水解酶调节等生物学过程有关。分子对接表明徐长卿中的有效化学成分与核心靶点有较好亲和力。结论:祛风药对徐长卿-川芎通过细胞炎症、信号转导、水解酶调节等机制对心房颤动发挥治疗作用。Objective:To explore the mechanism of wind-expelling drug pair Xuchangqing(Cynanchi paniculati radix et rhizoma)-Chuanxiong(Chuanxiong rhizoma)in treating atrial fibrillation based on network pharmacology and molecular docking.Methods:TCMSP was used to screen the active ingredients of the drug pair,Swiss target prediction database was applied to obtain the possible targets of the active ingredients,GeneCards database and OMIM were utilized to gain the targets of AF,drug targets and disease targets,to obtain the potential targets of the drug pair in the treatment of AF after gaining the intersection,STRING platform to construct PPI network.Cytoscape 3.6.1 software was used to establish the network of"drugs-ingredients-potential targets"and PPI network for network topology analysis to obtain core targets,gene annotation tools Matescape to conduct enrichment analysis of the biological pathways for the treatment of AF by the drug pairs,and CB-Dock platform to carry out molecular docking.Results:The study has screened 12 effective active ingredients,379 predicted targets,144 targets related to AF,and 34 core targets were screened from PPI network.Enrichment analysis indicated that they were mainly connected with cellular inflammation,signal transduction and hydrolase regulation.Molecular docking displayed that the effective chemical ingredients of Xuchangqing showed a good affinity with the core targets.Conclusion:Wind-expelling drug pair Xuchangqing-Chuanxiong could treat AF by cellular inflammation,signal transduction and hydrolase regulation.

关 键 词：网络药理学 分子对接 徐长卿-川芎 心房颤动 作用机制 

分 类 号：R541.75[医药卫生—心血管疾病]