基于分子对接与网络药理学探讨苏黄止咳胶囊治疗咳嗽变异性哮喘的作用机制  

Mechanism of Suhuang Zhike Capsules Against Cough Variant Asthma Based on Molecular Docking and Network Pharmacology

作　　者：张恩铚 杜丹阳 刘利根[1] 石心红[1] ZHANG Enzhi;DU Danyang;LIU Ligen;SHI Xinhong(School of Traditional Chinese Pharmacy,China Pharmaceutical University,Nanjing 211198,China)

机构地区：[1]中国药科大学中药学院中药制剂系,南京211198

出　　处：《世界中医药》2022年第10期1361-1367,共7页World Chinese Medicine

基　　金：国家重点研发计划项目(2018YFC1706901)。

摘　　要：目的:通过分子对接与网络药理学技术,深度发掘苏黄止咳胶囊主要活性成分,明确其作用靶点与信号通路,分析其治疗咳嗽变异性哮喘(CVA)多靶点、多通路的干预作用机制,阐明苏黄止咳胶囊(SH)的药效物质基础及作用机制。方法:依托于网络药理学技术与分子对接技术,从SH中筛选活性化合物,并对其通路进行分析。结果:筛选得到75个活性化合物,其中麻黄与前胡所含化合物占比最多,各为16种,其余依此为紫苏子13种、枇杷叶11种、五味子7种、牛蒡子5种、地龙4种、紫苏叶3种。共得到CVA相关靶点429个,共得到相关通路316条,其中涉及相关疾病信号通路2条,与炎症相关通路4条,肺损伤保护通路1条。结论:本文初步探讨了SH的主要活性活性成分、相关靶点及涉及通路,预测其治疗CVA的药效物质基础及其作用机制,为后续处方二次开发优化及临床治疗CVA的疗效评价指标提供参考与物质基础。Objective:To explore the main active components of Suhuang Zhike Capsules(SH),identify the targets and signaling pathways,analyze the multi-target and multi-pathway intervention mechanism in the treatment of cough variant asthma(CVA),and clarify the pharmacodynamic material basis and mechanism of action of SH based on molecular docking method and network pharmacology.Methods:Based on the network pharmacology and molecular docking,active components of SH were screened out and the corresponding pathways were analyzed.Results:Seventy-five active components were screened out from SH,and Ephedrae Herba and Peucedani Radix contained the largest proportions of components,16 for each one,followed by Perillae Fructus for 13,Eriobotryae Folium for 11,Schisandrae Chinensis Fructus for 7,Arctii Fructus for 5,Pheretima for 4,and Perillae Folium for 3.In addition,a total of 429 targets related to CVA and 316 pathways were obtained,including two disease-related signaling pathways,four inflammation-related pathways,and one protection pathway against lung injury.Conclusion:The present study preliminarily discussed the main active components,related targets,and pathways involved in SH and predicted the pharmacodynamic material basis and mechanism of SH against CVA,which is expected to provide references and material basis for the subsequent optimization of prescription modification and research on the efficacy evaluation indexes in the clinical treatment of CVA.

关 键 词：分子对接 网络药理学 苏黄止咳胶囊 咳嗽变异性哮喘 作用机制 

分 类 号：R285[医药卫生—中药学] R256.12[医药卫生—中医学]