Conformational analysis of ochratoxin a by NMR spectroscopy and computational molecular modeling

被引：13
|
作者：
Dais, P [1 ]
Stefanaki, I
Fragaki, G
Mikros, E
机构：
[1] Univ Crete, Dept Chem, NMR Lab, GR-71409 Iraklion, Crete, Greece
[2] Univ Athens, Div Pharmaceut Chem, Dept Pharm, GR-15771 Athens, Greece
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 35期
关键词：
D O I：
10.1021/jp058035e
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Two-dimensional NMR spectroscopy has been used for a complete assignment of the proton and carbon-13 spectra of the metabolite from Aspergillus ochraceus, ochratoxin A. In addition, phase-sensitive nuclear Overhauser effect spectrometry experiments and computational molecular modeling (MM2* and MMFF force field programs) have been employed to examine the conformational properties of ochratoxin A in chloroform solutions. Particular attention has been given to intramolecular hydrogen-bonding formation involving the phenolic group on dihydroisocoumarin, which may be responsible for the toxic mechanism of ochratoxin A.
引用
收藏
页码：16926 / 16936
页数：11
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