主 办:北 京 中 医 药 大 学
ISSN 1006-2157 CN 11-3574/R

北京中医药大学学报 ›› 2020, Vol. 43 ›› Issue (1): 66-73.doi: 10.3969/j.issn.1006-2157.2020.01.012

• 中药化学 • 上一篇    下一篇

基于分子对接技术探讨蒙药述达格-4的抗胃炎作用机制*

朱小玲1, 李斌鑫2, 董玉2#   

  1. 1 内蒙古自治区国际蒙医医院药学部 内蒙古 010065;
    2 内蒙古医科大学药学院
  • 收稿日期:2019-08-15 发布日期:2020-02-21
  • 通讯作者: 董玉,女,博士,教授,博士生导师,主要研究方向:中蒙药(复方)有效物质基础研究及药物创新,E-mail:dongyu010@126.com
  • 作者简介:朱小玲,女,硕士,主管药师
  • 基金资助:
    *国家自然科学基金资助项目(No.81660703),内蒙古自治区科技计划重点资助项目(No.1615001),内蒙古自治区草原英才创新团队资助项目(No.2012-2018),内蒙古自治区自然科学基金重大资助项目(No.2019ZD16)

Study on the mechanism of anti-gastritis effect of Mongolian medicine Shudage-4 based on molecular docking technology*

Zhu Xiaoling1, Li Binxin2, Dong Yu2#   

  1. 1 Department of Pharmacy, Inner Mongolia International Mongolian Hospital, Inner Mongolia 010065, China;
    2 College of Pharmacy, Inner Mongolia Medical University, Inner Mongolia 010110, China
  • Received:2019-08-15 Published:2020-02-21
  • Contact: Prof. Dong Yu, Ph. D., Doctoral Supervisor.College of Pharmacy, Inner Mongolia Medical University. Jinshan economic development zone, Hohhot city, Inner Mongolia 010110, China. E-mail: dongyu010@126.com
  • Supported by:
    National Natural Science Foundation of China (No.81660703), Key Project of Science and Technology Plan of Inner Mongolia (No.1615001), Major Projects of the Natural Science Foundation of Inner Mongolia (No.2019ZD16)

摘要: 目的 对蒙药复方述达格-4中化学成分和胃炎相关靶标进行分子对接研究,探索其化学成分与相关靶标的相互作用。方法 基于前期网络药理学的研究,筛选出与疾病(胃炎)相关的28个化合物和7个胃炎相关靶标,分别对接。判断各自结合自由能的大小,并分析受体与配体的相互作用。结果 述达格-4中筛选出的具有抗胃炎相关活性的化合物与环氧合酶-2(COX-2)结合自由能均较低,具有较高的结合活性。豆甾醇、齐墩果酸、谷甾醇、异土木香内酯、木香烃内酯、高良姜三甲醚、槲皮素、土木香内酯、鼠李素、去氢木香烃内酯、高良姜素、山奈酚、山奈素、姜黄素等与 COX-2等靶标具有较低的靶标结合自由能。结论 通过对述达格-4中化学成分与胃炎相关靶标的分子对接研究,为进一步阐明述达格-4治疗胃炎的物质基础研究提供依据。

关键词: 述达格-4, 化学成分, 相互作用, 分子对接

Abstract: Objective To study the chemical compositions and gastritis-related targets in Mongolian medicine Shudage-4 based on molecular docking, and to explore the interaction between chemical compositions and related targets. Methods A total of twenty-eight compounds and seven targets related to gastritis were selected based on previous study of network pharmacology and were docked separately. The binding free energy was determined and the interaction between receptor and ligand was analyzed. Results The compounds with anti-gastritis activity screened from Shudage-4 were found to have low binding free energy and high binding activities to cyclooxygenase-2 (COX-2). Moreover, stigmasterol, oleanolic acid, sitosterol, isoalantolactone, costunolide, alpinia trimethyl ether, quercetin, alantolactone, rhamnetin, dehydrocostus lactone, alpinia, kaempferol, kaempferide, and curcumin have lower binding free energy with targets such as COX-2. Conclusion This paper provides reference for further study on material basis of Mongolian medicine Shudage-4 in the treatment of gastritis through the molecular docking investigation of chemical compositions and targets related to gastritis.

Key words: Shudage-4, chemical compositions, interaction, molecular docking

中图分类号: 

  • R284