Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana

Detalhes bibliográficos
Autor(a) principal: Freitas,Humberto F.
Data de Publicação: 2009
Outros Autores: Paz,Odailson S., Castilho,Marcelo S.
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422009000800024
Resumo: Alzheimer's disease (AD) is considered the main cause of cognitive decline in adults. The available therapies for AD treatment seek to maintain the activity of cholinergic system through the inhibition of the enzyme acetylcholinesterase. However, butyrylcholinesterase (BuChE) can be considered an alternative target for AD treatment. Aiming at developing new BuChE inhibitors, robust QSAR 3D models with high predictive power were developed. The best model presents a good fit (r²=0.82, q²=0.76, with two PCs) and high predictive power (r²predict=0.88). Analysis of regression vector shows that steric properties have considerable importance to the inhibition of the BuChE.
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spelling Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humanabutyrylcholinesteraseAlzheimerQSAR 3DAlzheimer's disease (AD) is considered the main cause of cognitive decline in adults. The available therapies for AD treatment seek to maintain the activity of cholinergic system through the inhibition of the enzyme acetylcholinesterase. However, butyrylcholinesterase (BuChE) can be considered an alternative target for AD treatment. Aiming at developing new BuChE inhibitors, robust QSAR 3D models with high predictive power were developed. The best model presents a good fit (r²=0.82, q²=0.76, with two PCs) and high predictive power (r²predict=0.88). Analysis of regression vector shows that steric properties have considerable importance to the inhibition of the BuChE.Sociedade Brasileira de Química2009-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422009000800024Química Nova v.32 n.8 2009reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422009000800024info:eu-repo/semantics/openAccessFreitas,Humberto F.Paz,Odailson S.Castilho,Marcelo S.por2009-11-26T00:00:00Zoai:scielo:S0100-40422009000800024Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2009-11-26T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana
title Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana
spellingShingle Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana
Freitas,Humberto F.
butyrylcholinesterase
Alzheimer
QSAR 3D
title_short Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana
title_full Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana
title_fullStr Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana
title_full_unstemmed Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana
title_sort Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana
author Freitas,Humberto F.
author_facet Freitas,Humberto F.
Paz,Odailson S.
Castilho,Marcelo S.
author_role author
author2 Paz,Odailson S.
Castilho,Marcelo S.
author2_role author
author
dc.contributor.author.fl_str_mv Freitas,Humberto F.
Paz,Odailson S.
Castilho,Marcelo S.
dc.subject.por.fl_str_mv butyrylcholinesterase
Alzheimer
QSAR 3D
topic butyrylcholinesterase
Alzheimer
QSAR 3D
description Alzheimer's disease (AD) is considered the main cause of cognitive decline in adults. The available therapies for AD treatment seek to maintain the activity of cholinergic system through the inhibition of the enzyme acetylcholinesterase. However, butyrylcholinesterase (BuChE) can be considered an alternative target for AD treatment. Aiming at developing new BuChE inhibitors, robust QSAR 3D models with high predictive power were developed. The best model presents a good fit (r²=0.82, q²=0.76, with two PCs) and high predictive power (r²predict=0.88). Analysis of regression vector shows that steric properties have considerable importance to the inhibition of the BuChE.
publishDate 2009
dc.date.none.fl_str_mv 2009-01-01
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=S0100-40422009000800024
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422009000800024
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40422009000800024
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 Química Nova v.32 n.8 2009
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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