3D-QSAR design of novel antiepileptic sulfamides

Autores
Gavernet, Luciana; Domínguez Cabrera, María Josefina; Bruno Blanch, Luis Enrique; Estiu, Guillermina Lucia
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was comprised by traditional and new-generation anticonvulsant (AC) ligands that exhibit a potent activity in MES test. Physicochemical determinants of binding, such as steric and electrostatic properties, were mapped onto the molecular structures of the set, in order to interpret graphically the CoMFA results in terms of field contribution maps. The 3D-QSAR models demonstrate a good ability to predict the activity of the designed compounds (r2 = 0.967, q2 = 0.756).
Fil: Gavernet, Luciana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Área Diseño de Fármacos; Argentina
Fil: Domínguez Cabrera, María Josefina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Área Diseño de Fármacos; Argentina
Fil: Bruno Blanch, Luis Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Área Diseño de Fármacos; Argentina
Fil: Estiu, Guillermina Lucia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. University of Notre Dame; Estados Unidos
Materia
ANTICONVULSANT DRUGS
COMFA
DRUG DESIGN
SULFAMIDES
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:11336/148756
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling 3D-QSAR design of novel antiepileptic sulfamidesGavernet, LucianaDomínguez Cabrera, María JosefinaBruno Blanch, Luis EnriqueEstiu, Guillermina LuciaANTICONVULSANT DRUGSCOMFADRUG DESIGNSULFAMIDEShttps://purl.org/becyt/ford/3.1https://purl.org/becyt/ford/3A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was comprised by traditional and new-generation anticonvulsant (AC) ligands that exhibit a potent activity in MES test. Physicochemical determinants of binding, such as steric and electrostatic properties, were mapped onto the molecular structures of the set, in order to interpret graphically the CoMFA results in terms of field contribution maps. The 3D-QSAR models demonstrate a good ability to predict the activity of the designed compounds (r2 = 0.967, q2 = 0.756).Fil: Gavernet, Luciana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Área Diseño de Fármacos; ArgentinaFil: Domínguez Cabrera, María Josefina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Área Diseño de Fármacos; ArgentinaFil: Bruno Blanch, Luis Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Área Diseño de Fármacos; ArgentinaFil: Estiu, Guillermina Lucia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. University of Notre Dame; Estados UnidosPergamon-Elsevier Science Ltd2007-02-01info: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/11336/148756Gavernet, Luciana; Domínguez Cabrera, María Josefina; Bruno Blanch, Luis Enrique; Estiu, Guillermina Lucia; 3D-QSAR design of novel antiepileptic sulfamides; Pergamon-Elsevier Science Ltd; Bioorganic & Medicinal Chemistry; 15; 3; 1-2-2007; 1556-15670968-08961464-3391CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.bmc.2006.06.010info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0968089606004652info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:18:38Zoai:ri.conicet.gov.ar:11336/148756instacron: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:34982025-09-29 10:18:39.096CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv 3D-QSAR design of novel antiepileptic sulfamides
title 3D-QSAR design of novel antiepileptic sulfamides
spellingShingle 3D-QSAR design of novel antiepileptic sulfamides
Gavernet, Luciana
ANTICONVULSANT DRUGS
COMFA
DRUG DESIGN
SULFAMIDES
title_short 3D-QSAR design of novel antiepileptic sulfamides
title_full 3D-QSAR design of novel antiepileptic sulfamides
title_fullStr 3D-QSAR design of novel antiepileptic sulfamides
title_full_unstemmed 3D-QSAR design of novel antiepileptic sulfamides
title_sort 3D-QSAR design of novel antiepileptic sulfamides
dc.creator.none.fl_str_mv Gavernet, Luciana
Domínguez Cabrera, María Josefina
Bruno Blanch, Luis Enrique
Estiu, Guillermina Lucia
author Gavernet, Luciana
author_facet Gavernet, Luciana
Domínguez Cabrera, María Josefina
Bruno Blanch, Luis Enrique
Estiu, Guillermina Lucia
author_role author
author2 Domínguez Cabrera, María Josefina
Bruno Blanch, Luis Enrique
Estiu, Guillermina Lucia
author2_role author
author
author
dc.subject.none.fl_str_mv ANTICONVULSANT DRUGS
COMFA
DRUG DESIGN
SULFAMIDES
topic ANTICONVULSANT DRUGS
COMFA
DRUG DESIGN
SULFAMIDES
purl_subject.fl_str_mv https://purl.org/becyt/ford/3.1
https://purl.org/becyt/ford/3
dc.description.none.fl_txt_mv A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was comprised by traditional and new-generation anticonvulsant (AC) ligands that exhibit a potent activity in MES test. Physicochemical determinants of binding, such as steric and electrostatic properties, were mapped onto the molecular structures of the set, in order to interpret graphically the CoMFA results in terms of field contribution maps. The 3D-QSAR models demonstrate a good ability to predict the activity of the designed compounds (r2 = 0.967, q2 = 0.756).
Fil: Gavernet, Luciana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Área Diseño de Fármacos; Argentina
Fil: Domínguez Cabrera, María Josefina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Área Diseño de Fármacos; Argentina
Fil: Bruno Blanch, Luis Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Área Diseño de Fármacos; Argentina
Fil: Estiu, Guillermina Lucia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. University of Notre Dame; Estados Unidos
description A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was comprised by traditional and new-generation anticonvulsant (AC) ligands that exhibit a potent activity in MES test. Physicochemical determinants of binding, such as steric and electrostatic properties, were mapped onto the molecular structures of the set, in order to interpret graphically the CoMFA results in terms of field contribution maps. The 3D-QSAR models demonstrate a good ability to predict the activity of the designed compounds (r2 = 0.967, q2 = 0.756).
publishDate 2007
dc.date.none.fl_str_mv 2007-02-01
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/11336/148756
Gavernet, Luciana; Domínguez Cabrera, María Josefina; Bruno Blanch, Luis Enrique; Estiu, Guillermina Lucia; 3D-QSAR design of novel antiepileptic sulfamides; Pergamon-Elsevier Science Ltd; Bioorganic & Medicinal Chemistry; 15; 3; 1-2-2007; 1556-1567
0968-0896
1464-3391
CONICET Digital
CONICET
url http://hdl.handle.net/11336/148756
identifier_str_mv Gavernet, Luciana; Domínguez Cabrera, María Josefina; Bruno Blanch, Luis Enrique; Estiu, Guillermina Lucia; 3D-QSAR design of novel antiepileptic sulfamides; Pergamon-Elsevier Science Ltd; Bioorganic & Medicinal Chemistry; 15; 3; 1-2-2007; 1556-1567
0968-0896
1464-3391
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.bmc.2006.06.010
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0968089606004652
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 Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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
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score 13.070432

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