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RSK2激酶小分子抑制剂的设计、合成和构效关系分析
  • ISSN号：1003-1057
  • 期刊名称：《中国药学：英文版》
  • 时间：0
  • 分类：R916[医药卫生—药学]
  • 作者机构：[1]华东理工大学药学院上海市新药设计重点实验室,上海200237, [2]华东理工大学药学院上海市化学生物学重点实验室,上海200237
  • 相关基金：The Fundamental Research Funds for the Central Universities; the National Natural Science Foundation of China（Grants No.21173076,81102375and81102420）; the Specialized Research Fund for the Doctoral Program of Higher Education of China（Grants No.20090074120012 and 20110074120009）; the Shanghai Committee of Science and Technology（Grants No.11DZ2260600 and 10431902600）; the Innovation Program of Shanghai Municipal Education Commission（Grant No.10ZZ41）; the 863 Hi-Tech Program of China（Grant No.2012AA020308） Acknowledgements This work was supported by the Fundamental Research Funds for the Central Universities, the National Natural Science Foundation of China （Grants No. 21173076, 81102375 and 81102420）, the Spe- cialized Research Fund for the Doctoral Program of Higher Education of China （Grants No. 2009007412- 0012 and 20110074120009）, the Shanghai Committee of Science and Technology （Grants No. 11DZ2260600 and 10431902600）, the Innovation Program of Shanghai Municipal Education Commission （Grant No. 10ZZ41）, and the 863 Hi-Tech Program of China （Grant No. 2012AA020308）.
作者： 薛梦竹[1], 袁俊[2], 吴彬[2], 赵雪[1], 刘晓峰[1], 黄瑾[1], 赵振江[1], 李洪林[1], 徐玉芳[1,2]
关键词： RSK2激酶抑制剂, 苯甲酰肼衍生物, 构效关系, 分子对接, RSK2 inhibitors, Benzohydrazide derivatives, SAR, Molecular docking
中文摘要：

通过对基于配体的虚拟筛选方法获得的先导化合物的结构优化,设计、合成了一系列苯甲酰肼衍生物,通过1HNMR、13CNMR和MS确定了化合物结构。生物活性测试表明,该系列化合物对RSK2激酶有中等程度的抑制作用。初步揭示了抑制RSK2活性的构效关系,并通过模建的RSK2氮端三维结构揭示了该系列化合物抑制RSK2的作用机制。

英文摘要：

A series of benzohydrazide derivatives as novel ribosomal S6 kinase 2 （RSK2） inhibitors were designed and synthesized from a hit compound previously discovered by ligand-based virtual screening. Biological assays showed that these compounds possessed moderate inhibitory activities towards RSK2. The structural activity relationships （SAR） were elucidated by molecular docking and further optimization was performed.

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RSK2激酶小分子抑制剂的设计、合成和构效关系分析(英文)
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期刊信息
  • 《中国药学：英文版》
  • 中国科技核心期刊
  • 主管单位:中国科学技术协会
  • 主办单位:北京大学药学院
  • 主编：王夔
  • 地址：北京市学院路38号
  • 邮编：100083
  • 邮箱：zggy@mail.bjmu.edu.cn
  • 电话：010-82801713
  • 国际标准刊号：ISSN：1003-1057
  • 国内统一刊号：ISSN：11-2863/R
  • 邮发代号:
  • 获奖情况:
  • 国内外数据库收录:
  • 被引量:708