Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/28473
Título : Docking studies and effects of syn-anti isomery of oximes derived from pyridine imidazol bicycled systems as potential human acetylcholinesterase reactivators
Autor: Guimarães, Ana Paula
França, Tanos Celmar Costa
Ramalho, Teodorico Castro
Rennó, Magdalena Nascimento
Matos, Karina Silvia
Mancini, Daiana Teixeira
Kuča, Kamil
Palavras-chave: Acetylcholinesterase
Docking studies
Oximes
Neurotoxic agents
Theoretical calculation
Acetilcolinesterase
Estudos de docagem
Oximas
Agentes neurotóxicos
Cálculo teórico
Publicador: Elsevier
Data da publicação: 2011
Referência: GUIMARÃES, A. P. et al. Docking studies and effects of syn-anti isomery of oximes derived from pyridine imidazol bicycled systems as potential human acetylcholinesterase reactivators. Journal of Applied Biomedicine, [S. l.], v. 9, n. 3, p. 163-171, 2011.
Abstract: In order to contribute to a better understanding of the mechanism of action of oximes, we evaluated the affinities of 10 new oximes, derived from pyridine-imidazol bicycled systems, for human acetylcholinesterase (HssAChE) complexed with tabun, by estimating their docking energy values and comparing of the values obtained to known oximes using the software Molegro Virtual Docker (MVD)® We evaluated the influence of the position of the oxime group as substituent in the structures and, also, the influence of the oxime group syn-anti isomery on the docking score values for all the molecules studied. Results suggest that: the affinities of the 10 new oximes for the tabun inhibited HssAChE active site are better than pralidoxime's and similar to trimedoxime's; the meta-pralidoxime could have more affinity for the HssAChE active site and the oximes’ anti isomers could present slightly better affinities for the HssAChE active site than the syn isomers.
URI: https://www.sciencedirect.com/science/article/pii/S1214021X14600363#!
http://repositorio.ufla.br/jspui/handle/1/28473
Idioma: en_US
Aparece nas coleções:DQI - Artigos publicados em periódicos

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