Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/28473
metadata.artigo.dc.title: Docking studies and effects of syn-anti isomery of oximes derived from pyridine imidazol bicycled systems as potential human acetylcholinesterase reactivators
metadata.artigo.dc.creator: Guimarães, Ana Paula
França, Tanos Celmar Costa
Ramalho, Teodorico Castro
Rennó, Magdalena Nascimento
Matos, Karina Silvia
Mancini, Daiana Teixeira
Kuča, Kamil
metadata.artigo.dc.subject: Acetylcholinesterase
Docking studies
Oximes
Neurotoxic agents
Theoretical calculation
Acetilcolinesterase
Estudos de docagem
Oximas
Agentes neurotóxicos
Cálculo teórico
metadata.artigo.dc.publisher: Elsevier
metadata.artigo.dc.date.issued: 2011
metadata.artigo.dc.identifier.citation: 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.
metadata.artigo.dc.description.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.
metadata.artigo.dc.identifier.uri: https://www.sciencedirect.com/science/article/pii/S1214021X14600363#!
http://repositorio.ufla.br/jspui/handle/1/28473
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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