基于网络药理学和分子对接技术探讨杏贝止咳颗粒治疗感染后咳嗽的作用机制  

Mechanism of Xingbei Zhike Granules in the Treatment of Postinfectious Cough Based on Network Pharmacology and Molecular Docking Technology

作　　者：王清 马浩然 喻强强[2] 孙朋[2] 余建玮[2] 叶超[2] WANG Qing;MA Haoran;YU Qiangqiang;SUN Peng;YU Jianwei;YE Chao(Graduate School,Jiangxi University of Traditional Chinese Medicine,Nanchang 330006,China;Dept.of Pulmonary,Affiliated Hospital of Jiangxi University of Traditional Chinese Medicine,Nanchang 330006,China)

机构地区：[1]江西中医药大学研究生院,南昌330006 [2]江西中医药大学附属医院肺病科,南昌330006

出　　处：《中国医院用药评价与分析》2024年第1期13-17,共5页Evaluation and Analysis of Drug-use in Hospitals of China

基　　金：国医大师洪广祥全国名老中医药专家传承工作室(No.国中医药发[2014]20号);江西省第七批全国老中医药专家学术经验继承工作项目;江西省肺系疾病临床医学研究中心(No.省级专项资金[2018]46号);江西省中医优势专科专病(哮病)(No.赣财社指[2021]9号文)。

摘　　要：目的:基于网络药理学和分子对接方法探讨杏贝止咳颗粒治疗感染后咳嗽(PIC)的作用机制。方法:采用中药系统药理学数据库与分析平台检索杏贝止咳颗粒的活性成分并预测潜在靶点,根据人类孟德尔遗传综合数据库、GeneCards数据库、Pharm GKB数据库和DrugBank数据库检索PIC相关靶点,并与杏贝止咳颗粒活性成分潜在作用靶点取交集,获得共有靶点;采用Cytoscape 3.8.2构建杏贝止咳颗粒活性成分-靶点-PIC疾病网络图;使用STRING数据库构建蛋白质-蛋白质相互作用(PPI)网络;采用Metascape数据库对共有靶点进行基因本体功能富集分析和京都基因与基因组百科全书通路富集分析,并构建通路-靶点网络图;最后使用AutoDockTools 1.5.6、AutoDock 4.2.6进行分子对接。结果:通过对杏贝止咳颗粒的研究,共获得96个活性成分,有效靶点272个,PIC靶点212个,共有靶点55个,对应于杏贝止咳颗粒82个活性成分;以槲皮素、β-谷甾醇和豆甾醇为重要活性成分,5-羟色胺转运体基因、白细胞介素6、肾上腺素能受体β2、糖皮质激素受体、原癌基因和前列腺素内过氧化物合酶2为其核心靶点,而与之相关的信号通路则是由神经活性配体-受体相互作用、钙离子信号通路等组成的信号通路。分子对接结果显示,活性成分与核心靶点之间的结合力较稳定。结论:杏贝止咳颗粒具有多成分、多靶点、多通路治疗PIC的特点,本研究为今后进一步探讨其机制奠定了基础。OBJECTIVE:To explore the mechanism of Xingbei Zhike granules in the treatment of postinfectious cough(PIC)based on network pharmacology and molecular docking methods.METHODS:Traditional Chinese medicine systems pharmacology database and analysis platform was used to search the active components of Xingbei Zhike granules and predict the potential targets.According to on-line Mendelian Inheritance in Man,GeneCards,Pharm GKB and DrugBank database,PIC related targets were searched,potential targets of active components of Xingbei Zhike granules were intersected and common targets were obtained.Cytoscape 3.8.2 was used to construct the active component-target-PIC disease network map of Xingbei Zhike granules.STRING database was used to construct the protein-protein interaction(PPI)network.Metascape database was used for gene ontology function enrichment analysis and pathway enrichment analysis in Kyoto Encyclopedia of Genes and Genomes,and pathway-target network map was constructed.AutoDockTools 1.5.6 and AutoDock 4.2.6 were used for molecular docking.RESULTS:Through the research of Xingbei Zhike granules,a total of 96 active components were obtained,with 272 effective targets,212 PIC targets,and 55 common targets,corresponding to 82 active components of Xingbei Zhike granules.Quercetin,β-sitosterol and stigasterol were the important active components,and SLC6A4,interleukin6,ADRB2,NR3C1,JUN and PTGS2 were the core targets,and the related signaling pathways were the interaction of neuroactive ligands and receptors,calcium ion signaling pathway and other signaling pathways.Molecular docking results showed that the binding force between the active components and the core targets was relatively stable.CONCLUSIONS:Xingbei Zhike granules has the characteristics of multi-component,multi-target and multi-pathway treatment for PIC.This study lays a foundation for further investigation of its mechanism.

关 键 词：网络药理学 分子对接技术 杏贝止咳颗粒 感染后咳嗽 

分 类 号：R932[医药卫生—生药学] R96[医药卫生—药学]