QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents

Autores
Garro Martinez, Juan Ceferino; 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.
Fil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Duchowicz, Pablo Román. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Estrada, Mario R.. Universidad Nacional de San Luis; Argentina
Fil: Zamarbide, Graciela N.. Universidad Nacional de San Luis; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
QSAR STUDY
ANTICONVULSANT
MOLECULAR DESIGN
ENAMINONES
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/13962
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant AgentsGarro Martinez, Juan CeferinoDuchowicz, Pablo RománEstrada, Mario R.Zamarbide, Graciela N.Castro, Eduardo AlbertoQSAR STUDYANTICONVULSANTMOLECULAR DESIGNENAMINONEShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Present 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.Fil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Luis; ArgentinaFil: Duchowicz, Pablo Román. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Estrada, Mario R.. Universidad Nacional de San Luis; ArgentinaFil: Zamarbide, Graciela N.. Universidad Nacional de San Luis; ArgentinaFil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaMolecular Diversity Preservation International2011-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/13962Garro Martinez, Juan Ceferino; Duchowicz, Pablo Román; Estrada, Mario R.; Zamarbide, Graciela N.; Castro, Eduardo Alberto; QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents; Molecular Diversity Preservation International; International Journal Of Molecular Sciences; 12; 12; 9-2011; 9354-93681422-0067enginfo:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/12/12/9354info:eu-repo/semantics/altIdentifier/url/https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3257134/info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-17T10:51:34Zoai:ri.conicet.gov.ar:11336/13962instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-17 10:51:34.906CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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 Ceferino
QSAR STUDY
ANTICONVULSANT
MOLECULAR DESIGN
ENAMINONES
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 Ceferino
Duchowicz, Pablo Román
Estrada, Mario R.
Zamarbide, Graciela N.
Castro, Eduardo Alberto
author Garro Martinez, Juan Ceferino
author_facet Garro Martinez, Juan Ceferino
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 QSAR STUDY
ANTICONVULSANT
MOLECULAR DESIGN
ENAMINONES
topic QSAR STUDY
ANTICONVULSANT
MOLECULAR DESIGN
ENAMINONES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Luis; Argentina
Fil: Duchowicz, Pablo Román. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Estrada, Mario R.. Universidad Nacional de San Luis; Argentina
Fil: Zamarbide, Graciela N.. Universidad Nacional de San Luis; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
description 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.
publishDate 2011
dc.date.none.fl_str_mv 2011-09
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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://hdl.handle.net/11336/13962
Garro Martinez, Juan Ceferino; Duchowicz, Pablo Román; Estrada, Mario R.; Zamarbide, Graciela N.; Castro, Eduardo Alberto; QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents; Molecular Diversity Preservation International; International Journal Of Molecular Sciences; 12; 12; 9-2011; 9354-9368
1422-0067
url http://hdl.handle.net/11336/13962
identifier_str_mv Garro Martinez, Juan Ceferino; Duchowicz, Pablo Román; Estrada, Mario R.; Zamarbide, Graciela N.; Castro, Eduardo Alberto; QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents; Molecular Diversity Preservation International; International Journal Of Molecular Sciences; 12; 12; 9-2011; 9354-9368
1422-0067
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/12/12/9354
info:eu-repo/semantics/altIdentifier/url/https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3257134/
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Molecular Diversity Preservation International
publisher.none.fl_str_mv Molecular Diversity Preservation International
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1843606140183642112
score 13.001348

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