• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Chemistry: A European journal >Solution- and bound-state conformational study of N,N',N'-triacetyl chitotriose and other analogous potential inhibitors of hevamine: application of trNOESY and STD NMR spectroscopy
【24h】

Solution- and bound-state conformational study of N,N',N'-triacetyl chitotriose and other analogous potential inhibitors of hevamine: application of trNOESY and STD NMR spectroscopy

机译：N，N'，N“-三乙酰基壳三糖和其他类似的潜在的七胺抑制剂的溶液和结合态构象研究：trNOESY和STD NMR光谱法的应用

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The solution-state conformations of N,N',N"-triacetyl chitotriose (1) and other potential chitinase inhibitors 2-4 were studied using a combination of NMR spectroscopy (NOESY) and molecular mechanics calculations.Determination solely of the global energy minimum conformation was found to be insufficient for an agreement with the NMR results. An appropriate consistency between the NMR experimental data and theoretical calculations was only reached by assessing the structures as population-weighted average conformers based on Boltzmann distributions derived from the calculated relative energies. Analogies, but also particular differences,between the synthetic compounds 2-4 andthe naturally-occurring N,N',N"-triacetyl chitotriose were found. Furthermore, the conformation of compounds 1 and 2 when bound to hevamine was also studied using transferred NOESY experiments and the binding process was found to impart of level of conformational restriction on the ligands. The preferred conformation as determined for 1 in the bound state to heavime belonged to one of the conformational families found for the compound when free in solution, although full characterisation of the bound-state conformations was impeded due to severesignal overlap. Saturation transfer difference NMR experiments were also employed to analyse the binding epitopes of the bound compounds. We thus determined that it is trisaccharide and the heterocyclic moiety which are in close contact with hevamine.
机译：N，N'，N“-三乙酰基壳三糖（1）和其他潜在的几丁质酶抑制剂2-4的溶液状态构象是结合NMR光谱（NOESY）和分子力学计算而研究的。仅测定总能量最小值发现该构象不足以与NMR结果相吻合，只有通过基于从计算出的相对能量得出的Boltzmann分布将结构评估为总体加权平均构象异构体，才能在NMR实验数据和理论计算之间达到适当的一致性。在合成化合物2-4和天然存在的N，N'，N”-三乙酰基壳三糖之间发现了一些特别的区别。此外，还使用转移的NOESY实验研究了当化合物1和2与七胺结合时的构象，并且发现结合过程赋予了配体一定程度的构象限制。尽管在溶液中游离时，对于重金属的结合状态确定为1的优选构象属于该化合物的构象家族之一，尽管由于严重的信号重叠而阻碍了对结合态构象的全面表征。饱和转移差异NMR实验也用于分析结合化合物的结合表位。因此，我们确定与三聚氰胺紧密接触的是三糖和杂环部分。

著录项

相似文献

  • 外文文献
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号