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Theoretical NMR and conformational analysis of solvated oximes for organophosphates-inhibited acetylcholinesterase reactivation

2017; Elsevier BV; Volume: 1152; Linguagem: Inglês

10.1016/j.molstruc.2017.09.058

1872-8014

Jorge Alberto Valle da Silva, Lucas Modesto‐Costa, Martijn C. de Koning, Itamar Borges, Tanos C. C. França,

Computational Drug Discovery Methods

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.