QSAR study and molecular design of open-chain enaminones as anticonvulsant agents

Autores
Garro Martinez, Juan C.; Duchowicz, Pablo Román; Estrada, Mario R.; Zamarbide, Graciela N.; Castro, Eduardo Alberto
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Present work employs the QSAR formalism to predict the ED50 anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the prediction of unknown open-chain compounds containing the same types of functional groups in their molecular structure. Two different modeling approaches are applied with the purpose of comparing the consistency of our results: (a) the search of molecular descriptors via multivariable linear regressions; and (b) the calculation of flexible descriptors with the CORAL (CORrelation And Logic) program. Among the results found, we propose some potent candidate open-chain enaminones having ED50 values lower than 10 mg·kg-1 for corresponding pharmacological studies. These compounds are classified as Class 1 and Class 2 according to the Anticonvulsant Selection Project.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Facultad de Ciencias Exactas
Materia
Ciencias Exactas
Anticonvulsant activity
Flexible descriptors
Open-chain enaminone
QSAR theory
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/3.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/84680
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/84680
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling QSAR study and molecular design of open-chain enaminones as anticonvulsant agentsGarro Martinez, Juan C.Duchowicz, Pablo RománEstrada, Mario R.Zamarbide, Graciela N.Castro, Eduardo AlbertoCiencias ExactasAnticonvulsant activityFlexible descriptorsOpen-chain enaminoneQSAR theoryPresent work employs the QSAR formalism to predict the ED<SUB>50</SUB> anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the prediction of unknown open-chain compounds containing the same types of functional groups in their molecular structure. Two different modeling approaches are applied with the purpose of comparing the consistency of our results: (a) the search of molecular descriptors via multivariable linear regressions; and (b) the calculation of flexible descriptors with the CORAL (CORrelation And Logic) program. Among the results found, we propose some potent candidate open-chain enaminones having ED<SUB>50</SUB> values lower than 10 mg·kg<SUP>-1</SUP> for corresponding pharmacological studies. These compounds are classified as Class 1 and Class 2 according to the Anticonvulsant Selection Project.Instituto de Investigaciones Fisicoquímicas Teóricas y AplicadasFacultad de Ciencias Exactas2011info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf9354-9368http://sedici.unlp.edu.ar/handle/10915/84680enginfo:eu-repo/semantics/altIdentifier/issn/1422-0067info:eu-repo/semantics/altIdentifier/doi/10.3390/ijms12129354info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/Creative Commons Attribution 3.0 Unported (CC BY 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-11-05T12:55:24Zoai:sedici.unlp.edu.ar:10915/84680Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-11-05 12:55:25.296SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
title QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
spellingShingle QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
Garro Martinez, Juan C.
Ciencias Exactas
Anticonvulsant activity
Flexible descriptors
Open-chain enaminone
QSAR theory
title_short QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
title_full QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
title_fullStr QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
title_full_unstemmed QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
title_sort QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
dc.creator.none.fl_str_mv Garro Martinez, Juan C.
Duchowicz, Pablo Román
Estrada, Mario R.
Zamarbide, Graciela N.
Castro, Eduardo Alberto
author Garro Martinez, Juan C.
author_facet Garro Martinez, Juan C.
Duchowicz, Pablo Román
Estrada, Mario R.
Zamarbide, Graciela N.
Castro, Eduardo Alberto
author_role author
author2 Duchowicz, Pablo Román
Estrada, Mario R.
Zamarbide, Graciela N.
Castro, Eduardo Alberto
author2_role author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Anticonvulsant activity
Flexible descriptors
Open-chain enaminone
QSAR theory
topic Ciencias Exactas
Anticonvulsant activity
Flexible descriptors
Open-chain enaminone
QSAR theory
dc.description.none.fl_txt_mv Present work employs the QSAR formalism to predict the ED<SUB>50</SUB> anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the prediction of unknown open-chain compounds containing the same types of functional groups in their molecular structure. Two different modeling approaches are applied with the purpose of comparing the consistency of our results: (a) the search of molecular descriptors via multivariable linear regressions; and (b) the calculation of flexible descriptors with the CORAL (CORrelation And Logic) program. Among the results found, we propose some potent candidate open-chain enaminones having ED<SUB>50</SUB> values lower than 10 mg·kg<SUP>-1</SUP> for corresponding pharmacological studies. These compounds are classified as Class 1 and Class 2 according to the Anticonvulsant Selection Project.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Facultad de Ciencias Exactas
description Present work employs the QSAR formalism to predict the ED<SUB>50</SUB> anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the prediction of unknown open-chain compounds containing the same types of functional groups in their molecular structure. Two different modeling approaches are applied with the purpose of comparing the consistency of our results: (a) the search of molecular descriptors via multivariable linear regressions; and (b) the calculation of flexible descriptors with the CORAL (CORrelation And Logic) program. Among the results found, we propose some potent candidate open-chain enaminones having ED<SUB>50</SUB> values lower than 10 mg·kg<SUP>-1</SUP> for corresponding pharmacological studies. These compounds are classified as Class 1 and Class 2 according to the Anticonvulsant Selection Project.
publishDate 2011
dc.date.none.fl_str_mv 2011
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/84680
url http://sedici.unlp.edu.ar/handle/10915/84680
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1422-0067
info:eu-repo/semantics/altIdentifier/doi/10.3390/ijms12129354
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/3.0/
Creative Commons Attribution 3.0 Unported (CC BY 3.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/3.0/
Creative Commons Attribution 3.0 Unported (CC BY 3.0)
dc.format.none.fl_str_mv application/pdf
9354-9368
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.084122

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