✦ LIBER ✦

Conformational properties of the macrocyclic trichothecene mycotoxin verrucarin A in solution

✍ Scribed by Georgia Fragaki; Irine Stefanaki; Photis Dais; Emmanuel Mikros

Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 353 KB
Volume: 46
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.2298

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Phase‐sensitive nuclear Overhauser enhancement spectroscopy (NOESY) experiments, ^3^J couplings and computational molecular modeling (MM2* and MMFF force fields) were employed to examine the conformational properties of verrucarin A in chloroform solutions. The MMFF force field calculations resulted in a family of 12 low‐energy structures along with their populations, the latter being determined by the NMR analysis of molecular flexibility in solution(NAMFIS) deconvolution analysis. The concluded model was capable of reproducing successfully the experimental NOESY cross‐peak volumes and the proton‐coupling constants. Among the 12 conformers, the one which was similar to the structure of verrucarin A in the solid state was the predominant accounting for 75% of the total relative population, although other low‐energy conformations contributed to a lesser degree in order to explain the experimental data. Copyright © 2008 John Wiley & Sons, Ltd.

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