Anticonvulsant activity of ringed enaminones: a QSAR study

The formalism of the QSAR Theory is employed to establish mathematical relationships that link the molecular structure of ringed enaminones to their observed antiepileptic activity. The design of predictive linear regression models, solely based on the available experimental information, involved th...

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Detalles Bibliográficos
Autores: Garro Martinez, Juan Ceferino, Duchowicz, Pablo Román, Estrada, Mario Rinaldo, Zamarbide, Graciela Nidia, Castro, Eduardo Alberto
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2009
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/159737
Acceso en línea:http://hdl.handle.net/11336/159737
Access Level:acceso abierto
Palabra clave:AB INITIO CALCULATIONS
ED50
ENAMINONES
EPILEPSY
LINEAR FREE ENERGY RELATIONSHIPS
MOLECULAR DESCRIPTORS
QSAR THEORY
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
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network_acronym_str AR
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spelling Anticonvulsant activity of ringed enaminones: a QSAR studyGarro Martinez, Juan CeferinoDuchowicz, Pablo RománEstrada, Mario RinaldoZamarbide, Graciela NidiaCastro, Eduardo AlbertoAB INITIO CALCULATIONSED50ENAMINONESEPILEPSYLINEAR FREE ENERGY RELATIONSHIPSMOLECULAR DESCRIPTORSQSAR THEORYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The formalism of the QSAR Theory is employed to establish mathematical relationships that link the molecular structure of ringed enaminones to their observed antiepileptic activity. The design of predictive linear regression models, solely based on the available experimental information, involved the simultaneous analysis of 1312 theoretical descriptors calculated with Dragon software. This QSAR study that is based both on classic antiepileptics and second-generation anticonvulsant drugs, including compounds of the enaminone type, allowed the proposal of novel ringed enaminone derivatives as possible antiepileptic agents, posing a similar or even better predicted biological activity when compared to other commonly used drugs.Fil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; ArgentinaFil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Estrada, Mario Rinaldo. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; ArgentinaFil: Zamarbide, Graciela Nidia. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; ArgentinaFil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaWiley VCH Verlag2009-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/159737Garro Martinez, Juan Ceferino; Duchowicz, Pablo Román; Estrada, Mario Rinaldo; Zamarbide, Graciela Nidia; Castro, Eduardo Alberto; Anticonvulsant activity of ringed enaminones: a QSAR study; Wiley VCH Verlag; Qsar & Combinatorial Science; 28; 11-12; 12-2009; 1376-13851611-020XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qsar.200960065info:eu-repo/semantics/altIdentifier/doi/10.1002/qsar.200960065info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:47:51Zoai:ri.conicet.gov.ar:11336/159737instacron: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:34982024-05-08 13:47:52.259CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Anticonvulsant activity of ringed enaminones: a QSAR study
title Anticonvulsant activity of ringed enaminones: a QSAR study
spellingShingle Anticonvulsant activity of ringed enaminones: a QSAR study
Garro Martinez, Juan Ceferino
AB INITIO CALCULATIONS
ED50
ENAMINONES
EPILEPSY
LINEAR FREE ENERGY RELATIONSHIPS
MOLECULAR DESCRIPTORS
QSAR THEORY
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
title_short Anticonvulsant activity of ringed enaminones: a QSAR study
title_full Anticonvulsant activity of ringed enaminones: a QSAR study
title_fullStr Anticonvulsant activity of ringed enaminones: a QSAR study
title_full_unstemmed Anticonvulsant activity of ringed enaminones: a QSAR study
title_sort Anticonvulsant activity of ringed enaminones: a QSAR study
dc.creator.none.fl_str_mv Garro Martinez, Juan Ceferino
Duchowicz, Pablo Román
Estrada, Mario Rinaldo
Zamarbide, Graciela Nidia
Castro, Eduardo Alberto
author Garro Martinez, Juan Ceferino
author_facet Garro Martinez, Juan Ceferino
Duchowicz, Pablo Román
Estrada, Mario Rinaldo
Zamarbide, Graciela Nidia
Castro, Eduardo Alberto
author_role author
author2 Duchowicz, Pablo Román
Estrada, Mario Rinaldo
Zamarbide, Graciela Nidia
Castro, Eduardo Alberto
author2_role author
author
author
author
dc.subject.none.fl_str_mv AB INITIO CALCULATIONS
ED50
ENAMINONES
EPILEPSY
LINEAR FREE ENERGY RELATIONSHIPS
MOLECULAR DESCRIPTORS
QSAR THEORY
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
topic AB INITIO CALCULATIONS
ED50
ENAMINONES
EPILEPSY
LINEAR FREE ENERGY RELATIONSHIPS
MOLECULAR DESCRIPTORS
QSAR THEORY
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
description The formalism of the QSAR Theory is employed to establish mathematical relationships that link the molecular structure of ringed enaminones to their observed antiepileptic activity. The design of predictive linear regression models, solely based on the available experimental information, involved the simultaneous analysis of 1312 theoretical descriptors calculated with Dragon software. This QSAR study that is based both on classic antiepileptics and second-generation anticonvulsant drugs, including compounds of the enaminone type, allowed the proposal of novel ringed enaminone derivatives as possible antiepileptic agents, posing a similar or even better predicted biological activity when compared to other commonly used drugs.
publishDate 2009
dc.date.none.fl_str_mv 2009-12
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/11336/159737
Garro Martinez, Juan Ceferino; Duchowicz, Pablo Román; Estrada, Mario Rinaldo; Zamarbide, Graciela Nidia; Castro, Eduardo Alberto; Anticonvulsant activity of ringed enaminones: a QSAR study; Wiley VCH Verlag; Qsar & Combinatorial Science; 28; 11-12; 12-2009; 1376-1385
1611-020X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/159737
identifier_str_mv Garro Martinez, Juan Ceferino; Duchowicz, Pablo Román; Estrada, Mario Rinaldo; Zamarbide, Graciela Nidia; Castro, Eduardo Alberto; Anticonvulsant activity of ringed enaminones: a QSAR study; Wiley VCH Verlag; Qsar & Combinatorial Science; 28; 11-12; 12-2009; 1376-1385
1611-020X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qsar.200960065
info:eu-repo/semantics/altIdentifier/doi/10.1002/qsar.200960065
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
application/pdf
dc.publisher.none.fl_str_mv Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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
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score 15,811543

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