基于网络药理学与分子对接探究当归芍药散作用甾体激素受体治疗糖尿病认知障碍  

Exploration of the Effect of Danggui-Shaoyao-Sanon Steroid Hormone Receptor in the Treatment of Diabetic Cognitive Impairment Based on Network Pharmacology and Molecular Docking

作　　者：李甜甜 付新 叶晶莹 LI Tian-tian;FU Xin;YE Jing-ying(College of Pharmacy,Heilongjiang University of Chinese Medicine,Harbin,150040,China;College of Medicine,Lishui University,Zhejiang,Lishui,323000,China)

机构地区：[1]黑龙江中医药大学药学院,哈尔滨150040 [2]丽水学院医学院,丽水323000

出　　处：《神经药理学报》2024年第3期17-26,共10页Acta Neuropharmacologica

基　　金：国家自然科学基金项目(No.81973746);黑龙江省自然科学基金项目(No.QC2017114);黑龙江省中医药管理局科研项目(No.ZHY16-089)。

摘　　要：目的:运用网络药理学与分子对接技术,探究当归芍药散(danggui-shaoyao-san,DSS)作用甾体激素受体来治疗糖尿病(diabetes mellitus,DM)认知障碍。方法:以DSS中的当归、白芍、白术、川芎、茯苓、泽泻为研究对象,应用TCMSP数据库筛选出6味中药主要化学成分和相应靶点;在OMIM数据库、GeneCards数据库检索获取DM认知障碍的相关基因靶点。通过文献和NCBI数据库中检索甾体激素受体与DSS治疗DM认知障碍潜在靶点一起输入STRING平台得到蛋白网络互作图。从PubChem数据库获得化合物的3D结构,PDB数据库获得甾体激素受体的3D结构,用AutoDock4.2.6软件进行分子对接,获取DSS有效成分与甾体激素受体的结合能。结果:获得DSS 47个有效成分,161个作用靶点;DM认知障碍8018个疾病靶点;DSS治疗DM认知障碍潜在靶点138个;甾体激素受体11种。对核心靶点蛋白网络互作图分析,筛选出激素受体α(estrogen receptorα,ERα)、糖皮质激素受体(glucocorticoid receptor,GR)、雄激素受体(androgen receptor,AR)、孕酮受体(progesterone receptor,PR)、雌激素受体β(estrogen receptorβ,ERβ)等甾体激素受体是DSS治疗DM认知障碍的重要靶点,最后进行分子对接。结论:基于网络药理学与分子对接的研究方法,结果筛选出DSS中主要是儿茶素、薯蓣皂苷元、柚皮素、槲皮素、紫杉叶素、山柰酚等活性成分,作用ERα、GR、AR、PR、ERβ等甾体激素受体来防治DM认知障碍。Objective:Using network pharmacology and molecular docking technology explores the effect of danggui-shaoyao-san(DSS)on steroid hormone receptors to treat diabetic cognitive impairment.Methods:Angelica sinensis,Paeonia lactiflora Pall,Atractylodes macrocephala,Ligusticum chuanxiong Hort,Poria cocos,and Alisma Plantago-aquatica Linn in DSS were selected as the research objects,and the main chemical components and corresponding targets of six traditional Chinese medicines were screened by TCMSP database.Gene targets related to diabetic cognitive impairment were retrieved from OMIM database and Gene Cards database.Steroid hormone receptors retrieved from the literature and NCBI database and potential targets of DSS in the treatment of diabetic cognitive impairment were input into the STRING platform to obtain the protein network interaction map.The 3D structure of the compound was obtained from the PubChem database,and the 3D structure of the steroid receptor was obtained from the PDB database.The molecular docking software AutoDock4.2.6 was used to obtain the binding energy of the active component of DSS and the steroid hormone receptors.Results:47 active components and 161 targets of DSS were obtained;8018 disease targets of diabetic cognitive impairment;138 potential targets of DSS in the treatment of diabetic cognitive impairment;11 steroid hormone receptors.Base on the analysis of protein interaction network,ERα,GR,AR,PR and ERβwere a core target.Finally,molecular docking was carried out to screen the results.Conclusion:Based on the research method of network pharmacology and molecular docking,catechin,diosgenin,naringenin,quercetin,taxifolin,kaempferol are mainly found in DSS.These active ingredients act on steroid hormone receptors such as ERα,GR,AR,PR and ERβ.

关 键 词：网络药理学 分子对接 甾体激素受体 当归芍药散 糖尿病认知障碍 

分 类 号：R964[医药卫生—药理学]