基于网络药理学和分子对接技术探讨都气丸治疗慢性阻塞性肺疾病的作用机制

Mechanism of Duqi Pill in Treatment of Chronic Obstructive Pulmonary Disease Based on Network Pharmacology and Molecular Docking Method

目的采用网络药理学及分子对接技术探讨都气丸治疗慢性阻塞性肺疾病(COPD)的分子作用机制。方法通过中药系统药理学数据库(TCMSP)筛选都气丸的活性成分及药物靶点,运用Cytoscape 3.7.1软件构建都气丸活性成分-靶点交集网络,通过GeneCards、OMIM等数据库获取COPD的靶点,String平台构建靶点蛋白相互作用网络,R软件进行GO分析和KEGG通路富集分析,并运用AutoDock Tools 1.5.6和AutoDock Vina 1.1.2进行分子对接验证。结果都气丸有效活性成分50种,作用COPD靶点91个,富集GO条目2332条,KEGG主要富集在病原体感染及炎症等多条信号通路,分子对接结果证明都气丸关键活性成分与核心蛋白靶点有较好的结合活性。结论都气丸治疗COPD具有多成分、多靶点、多通路联合作用的特点,可为后续基础实验研究提供理论参考。

Objective To explore the molecular mechanism of Duqi pill in the treatment of chronic obstructive pulmonary disease(COPD)based on network pharmacology and molecular docking method.Methods Traditional Chinese Medicine Systems Pharmacology(TCMSP)Database is used to select the active compounds and targets of Duqi pill.Cytoscape 3.7.1 software is adopted to construct the network of“drug ingredientstargets”,GeneCards,OMIM,et al.Databases are applied to acquire the targets of COPD.The protein interactive network of common targets are established by using the String database.R software is used for analyzing the GO function and the KEGG pathway enrichment of the common targets.The molecular docking verification is carried out by AutoDock Tools 1.5.6 and AutoDock Vina 1.1.2.Results A total of 50 active components are screened from Duqi pill,91 common targets of Duqi pill for COPD are obtained,2332 GO entries,KEGG analysis,among which the main pathways are concentrated in pathogen infection and inflammation.The results of molecular docking shows that the active compounds of Duqi pill has good affinity with the core protein targets.Conclusion The mechanism of Duqi pill in the treatment of COPD with multi-components,multi-targets and multichannels,which provides theoretical reference for the follow-up basic experimental research.