Title
Theoretical NMR and conformational analysis of solvated oximes for organophosphates-inhibited acetylcholinesterase reactivation
Author
Valle da Silva, J.A.
Modesto-Costa, L.
de Koning, M.C.
Borges, I.
Costa França, T.C.
Publication year
2018
Abstract
In this work, quaternary and non-quaternary oximes designed to bind at the peripheral site of acetylcholinesterase previously inhibited by organophosphates were investigated theoretically. Some of those oximes have a large number of degrees of freedom, thus requiring an accurate method to obtain molecular geometries. For this reason, the density functional theory (DFT) was employed to refine their molecular geometries after conformational analysis and to compare their 1H and 13C nuclear magnetic resonance (NMR) theoretical signals in gas-phase and in solvent. A good agreement with experimental data was achieved and the same theoretical approach was employed to obtain the geometries in water environment for further studies. © 2017 Elsevier B.V. All rights reserved.
Subject
Observation, Weapon & Protection Systems
CBRN - CBRN Protection
TS - Technical Sciences
Chemistry
Acetylcholinesterase
Oximes
Conformational analysis
DFT/B3LYP calculations
Solvent effect
NMR
To reference this document use:
http://resolver.tudelft.nl/uuid:7c766add-1bd0-4e6b-abb0-0000b1e09a62
DOI
https://doi.org/10.1016/j.molstruc.2017.09.058
TNO identifier
781319
Source
Journal of Molecular Structure, 1152, 311-320
Document type
article