基于网络药理学和分子对接探究涤痰汤治疗冠心病的作用机制  

Study on the mechanism of action of Ditan Decoction in treating coronary heart disease based on network pharmacology and molecular docking

作　　者：王朕 刘光辉[2] 王洋[2] WANG Zhen;LIU Guanghui;WANG Yang(Postgraduate School,Liaoning University of Traditional Chinese Medicine,Liaoning,Shenyang 110847,China;Affiliated Hospital of Liaoning University of Traditional Chinese Medicine,Liaoning,Shenyang 110032,China)

机构地区：[1]辽宁中医药大学研究生学院,辽宁沈阳110847 [2]辽宁中医药大学附属医院,辽宁沈阳110032

出　　处：《中国医药科学》2023年第7期32-36,共5页China Medicine And Pharmacy

基　　金：辽宁省“兴辽英才计划”项目(XLYC2007012);辽宁省科学技术自然基金指导计划项目(2019-ZD-0949)。

摘　　要：目的运用网络药理学和分子对接探讨涤痰汤作用于冠心病(CHD)的机制。方法检索涤痰汤活性化合物,筛选CHD和正常人的差异基因,筛选疾病靶点。利用Cytoscape构建“中药-活性成分-基因靶点”网络图,将涤痰汤和CHD交集靶点构建相互作用网络图,进行分子对接生物活性验证。结果涤痰汤治疗CHD的核心活性成分是柚皮素、槲皮素等,核心靶点有RELA、MAPK1等;涤痰汤治疗CHD的生物学通路主要依赖于MAPK信号、PI3K-AKT相关信号通路等,其功能主要为调节脂质代谢及调控细胞凋亡、炎症反应等,分子对接结果显示,活性成分与其靶点之间有较好的结合活性,β-谷甾醇与MAPK3的对接分数最高。结论涤痰汤可通过多活性成分、多基因靶点、多通路治疗CHD,其网络药理学研究可为涤痰汤今后广泛使用提供理论支撑。Objective To explore the mechanism of action of Ditan Decoction on coronary heart disease(CHD)using network pharmacology and molecular docking.Methods The active compounds of Ditan Decoction were retrieved;the differential genes between CHD patients and normal people were screened;disease targets were screened.The network map of"Chinese medicine-active ingredient-gene target"was constructed by Cytoscape,and the interactive network map between Ditan Decoction and CHD intersection targets was constructed.The biological activity and molecular docking were validated.Results The core active ingredients of Ditan Decoction in treating CHD were naringenin,quercetin,etc.The core targets were RELA,MAPK1,etc.The biological pathway of Ditan Decoction in treating CHD mainly depended on MAPK signal,PI3K-AKT related signaling pathway,etc.,whose function was mainly to regulate lipid metabolism,cell apoptosis,inflammatory reaction,etc.The molecular docking results showed that the active ingredients had good binding activity with their targets.The docking score forβ-sitosterol and MAPK3 was the highest.Conclusion Ditan Decoction can treat CHD through multiple active ingredients,multiple gene targets and multiple pathways,and its network pharmacology research can provide theoretical support for the e xtensive use of Ditan Decoction in the future.

关 键 词：涤痰汤 网络药理学 冠心病 分子对接 作用机制 

分 类 号：R285[医药卫生—中药学]