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The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: a computational study.
Cuya, Teobaldo; Gonçalves, Arlan da Silva; da Silva, Jorge Alberto Valle; Ramalho, Teodorico C; Kuca, Kamil; C C França, Tanos.
Afiliação
  • Cuya T; a Faculty of Technology , University of the State of Rio de Janeiro , Resende, Rio de Janeiro , Brazil.
  • Gonçalves ADS; b Federal Institute of Education Science and Technology of Espirito Santo , Unit Vila Velha, Vila Velha , Espírito Santo , Brazil.
  • da Silva JAV; c Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD) , Military Institute of Engineering , Rio de Janeiro , Brazil.
  • Ramalho TC; c Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD) , Military Institute of Engineering , Rio de Janeiro , Brazil.
  • Kuca K; d Laboratory of Molecular Modeling, Department of Chemistry , Federal University of Lavras , Lavras , Minas Gerais , Brazil.
  • C C França T; e Faculty of Science, Department of Chemistry , University of Hradec Králové , Hradec Králové , Czech Republic.
J Biomol Struct Dyn ; 36(13): 3444-3452, 2018 Oct.
Article em En | MEDLINE | ID: mdl-29019446
The oximes 4-carbamoyl-1-[({2-[(E)-(hydroxyimino) methyl] pyridinium-1-yl} methoxy) methyl] pyridinium (known as HI-6) and 3-carbamoyl-1-[({2-[(E)-(hydroxyimino) methyl] pyridinium-1-yl} methoxy) methyl] pyridinium (known as HS-6) are isomers differing from each other only by the position of the carbamoyl group on the pyridine ring. However, this slight difference was verified to be responsible for big differences in the percentual of reactivation of acetylcholinesterase (AChE) inhibited by the nerve agents tabun, sarin, cyclosarin, and VX. In order to try to find out the reason for this, a computational study involving molecular docking, molecular dynamics, and binding energies calculations, was performed on the binding modes of HI-6 and HS-6 on human AChE (HssAChE) inhibited by those nerve agents.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Oximas / Compostos de Pralidoxima / Acetilcolinesterase / Compostos de Piridínio / Substâncias para a Guerra Química / Inibidores da Colinesterase / Agentes Neurotóxicos Limite: Humans Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido
Texto completo
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PubMed Links
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Oximas / Compostos de Pralidoxima / Acetilcolinesterase / Compostos de Piridínio / Substâncias para a Guerra Química / Inibidores da Colinesterase / Agentes Neurotóxicos Limite: Humans Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido