Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods

Detalhes bibliográficos
Autor(a) principal: Gonçalves,Arlan da Silva
Data de Publicação: 2010
Outros Autores: França,Tanos C. C., Figueroa-Villar,José D., Pascutti,Pedro G.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Journal of the Brazilian Chemical Society (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010000100025
Resumo: In this work, after validation by comparison with results obtained by DFT, the semi-empirical methods RM1 and PM6 were employed to perform conformational analysis of three oximes employed in chemical defense. The results suggested low energy conformations for those compounds that could be useful in further parameterizations for molecular modeling studies.
id SBQ-2_c8ea48e5f8d542d8782153a7514e4a35
oai_identifier_str oai:scielo:S0103-50532010000100025
network_acronym_str SBQ-2
network_name_str Journal of the Brazilian Chemical Society (Online)
repository_id_str
spelling Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methodsacetylcholinesteraseconformational analysisoximesneurotoxic agents IntroductionIn this work, after validation by comparison with results obtained by DFT, the semi-empirical methods RM1 and PM6 were employed to perform conformational analysis of three oximes employed in chemical defense. The results suggested low energy conformations for those compounds that could be useful in further parameterizations for molecular modeling studies.Sociedade Brasileira de Química2010-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010000100025Journal of the Brazilian Chemical Society v.21 n.1 2010reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532010000100025info:eu-repo/semantics/openAccessGonçalves,Arlan da SilvaFrança,Tanos C. C.Figueroa-Villar,José D.Pascutti,Pedro G.eng2010-02-18T00:00:00Zoai:scielo:S0103-50532010000100025Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2010-02-18T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods
title Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods
spellingShingle Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods
Gonçalves,Arlan da Silva
acetylcholinesterase
conformational analysis
oximes
neurotoxic agents Introduction
title_short Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods
title_full Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods
title_fullStr Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods
title_full_unstemmed Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods
title_sort Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods
author Gonçalves,Arlan da Silva
author_facet Gonçalves,Arlan da Silva
França,Tanos C. C.
Figueroa-Villar,José D.
Pascutti,Pedro G.
author_role author
author2 França,Tanos C. C.
Figueroa-Villar,José D.
Pascutti,Pedro G.
author2_role author
author
author
dc.contributor.author.fl_str_mv Gonçalves,Arlan da Silva
França,Tanos C. C.
Figueroa-Villar,José D.
Pascutti,Pedro G.
dc.subject.por.fl_str_mv acetylcholinesterase
conformational analysis
oximes
neurotoxic agents Introduction
topic acetylcholinesterase
conformational analysis
oximes
neurotoxic agents Introduction
description In this work, after validation by comparison with results obtained by DFT, the semi-empirical methods RM1 and PM6 were employed to perform conformational analysis of three oximes employed in chemical defense. The results suggested low energy conformations for those compounds that could be useful in further parameterizations for molecular modeling studies.
publishDate 2010
dc.date.none.fl_str_mv 2010-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010000100025
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010000100025
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532010000100025
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Journal of the Brazilian Chemical Society v.21 n.1 2010
reponame:Journal of the Brazilian Chemical Society (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Journal of the Brazilian Chemical Society (Online)
collection Journal of the Brazilian Chemical Society (Online)
repository.name.fl_str_mv Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv ||office@jbcs.sbq.org.br
_version_ 1750318170616365056

Registros relacionados