神经药理学报 ›› 2024, Vol. 14 ›› Issue (3): 17-.DOI: 10.3969/j.issn.2095-1396.2024.03.003

• 研究论文 • 上一篇    下一篇

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

李甜甜,付新,叶晶莹   

  1. 1. 黑龙江中医药大学药学院,哈尔滨,150040,中国 

    2. 丽水学院医学院,丽水,323000,中国

  • 出版日期:2024-06-26 发布日期:2024-08-20
  • 通讯作者: 付新,丽水学院助理研究员,博士研究生;研究方向:中药药效物质基础;E-mail: 79431575@qq.com
  • 作者简介:李甜甜,黑龙江中医药大学本科生;E-mail: 2920633875@qq.com
  • 基金资助:
    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)

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

LI Tian-tian, FU Xin, YE Jing-ying   

  1. 1. College of Pharmacy, Heilongjiang University of Chinese Medicine, Harbin, 150040, China 

    2. College of Medicine, Lishui University, Zhejiang, Lishui, 323000, China

  • Online:2024-06-26 Published:2024-08-20

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8 018 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 receptor α, ER α)、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 receptor β, ER β) 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ER α、GR、AR、PR、ER β 等甾体 激素受体来防治DM 认知障碍。

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

Abstract:

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; 8 018 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, ER α, GR, AR, PR and ER β were 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 ER α, GR, AR, PR and ER β.

Key words: network pharmacology, molecular docking, steroid hormone receptor, danggui-shaoyao-san, diabetic cognitive impairment

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