Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR

Autores
Vicente, Esther; Duchowicz, Pablo Román; Ortiz, Erlinda del Valle; Monge, Antonio; Castro, Eduardo Alberto
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work reveals our efforts to continue identifying new active compounds against neglected diseases, such as malaria and tuberculosis. We took several 3-arylquinoxaline-2-carbonitrile 1,4-di-Noxide derivative activity results from the reference literature and established useful quantitative structure–activity relationships. We hoped that the development of in silico models  would broaden our knowledge regarding the overwhelming problem of drug resistance to both illnesses. The optimized molecular structures of 60 compounds were represented by 1497 DRAGON-type descriptors and subjected to linear regression analyses; the quantitative structure–activity  relationships resulted predictive when searching for new active compounds. We obtained a rational guide for the proposal of new candidate structures whose activities still remain unknown.
Fil: Vicente, Esther. 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; Argentina
Fil: 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; Argentina
Fil: Ortiz, Erlinda del Valle. Universidad Nacional de Catamarca. Facultad de Tecnología y Ciencias Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Monge, Antonio. Universidad de Navarra; España
Fil: 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; Argentina
Materia
Antimycobacterial
Antiplasmodial
Malaria
Multivariable linear regression
Neglected diseases
Quantitative structure-activity relationships
Quinoxaline oxides
Tuberculosis
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:11336/277433
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSARVicente, EstherDuchowicz, Pablo RománOrtiz, Erlinda del ValleMonge, AntonioCastro, Eduardo AlbertoAntimycobacterialAntiplasmodialMalariaMultivariable linear regressionNeglected diseasesQuantitative structure-activity relationshipsQuinoxaline oxidesTuberculosishttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1This work reveals our efforts to continue identifying new active compounds against neglected diseases, such as malaria and tuberculosis. We took several 3-arylquinoxaline-2-carbonitrile 1,4-di-Noxide derivative activity results from the reference literature and established useful quantitative structure–activity relationships. We hoped that the development of in silico models  would broaden our knowledge regarding the overwhelming problem of drug resistance to both illnesses. The optimized molecular structures of 60 compounds were represented by 1497 DRAGON-type descriptors and subjected to linear regression analyses; the quantitative structure–activity  relationships resulted predictive when searching for new active compounds. We obtained a rational guide for the proposal of new candidate structures whose activities still remain unknown.Fil: Vicente, Esther. 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: 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: Ortiz, Erlinda del Valle. Universidad Nacional de Catamarca. Facultad de Tecnología y Ciencias Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Monge, Antonio. Universidad de Navarra; EspañaFil: 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 Blackwell Publishing, Inc2010-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/277433Vicente, Esther; Duchowicz, Pablo Román; Ortiz, Erlinda del Valle; Monge, Antonio; Castro, Eduardo Alberto; Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR; Wiley Blackwell Publishing, Inc; Chemical Biology & Drug Design; 76; 1; 3-2010; 59-691747-0277CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1111/j.1747-0285.2010.00980.xinfo:eu-repo/semantics/altIdentifier/doi/10.1111/j.1747-0285.2010.00980.xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-02-06T13:34:20Zoai:ri.conicet.gov.ar:11336/277433instacron: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:34982026-02-06 13:34:20.523CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR
title Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR
spellingShingle Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR
Vicente, Esther
Antimycobacterial
Antiplasmodial
Malaria
Multivariable linear regression
Neglected diseases
Quantitative structure-activity relationships
Quinoxaline oxides
Tuberculosis
title_short Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR
title_full Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR
title_fullStr Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR
title_full_unstemmed Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR
title_sort Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR
dc.creator.none.fl_str_mv Vicente, Esther
Duchowicz, Pablo Román
Ortiz, Erlinda del Valle
Monge, Antonio
Castro, Eduardo Alberto
author Vicente, Esther
author_facet Vicente, Esther
Duchowicz, Pablo Román
Ortiz, Erlinda del Valle
Monge, Antonio
Castro, Eduardo Alberto
author_role author
author2 Duchowicz, Pablo Román
Ortiz, Erlinda del Valle
Monge, Antonio
Castro, Eduardo Alberto
author2_role author
author
author
author
dc.subject.none.fl_str_mv Antimycobacterial
Antiplasmodial
Malaria
Multivariable linear regression
Neglected diseases
Quantitative structure-activity relationships
Quinoxaline oxides
Tuberculosis
topic Antimycobacterial
Antiplasmodial
Malaria
Multivariable linear regression
Neglected diseases
Quantitative structure-activity relationships
Quinoxaline oxides
Tuberculosis
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This work reveals our efforts to continue identifying new active compounds against neglected diseases, such as malaria and tuberculosis. We took several 3-arylquinoxaline-2-carbonitrile 1,4-di-Noxide derivative activity results from the reference literature and established useful quantitative structure–activity relationships. We hoped that the development of in silico models  would broaden our knowledge regarding the overwhelming problem of drug resistance to both illnesses. The optimized molecular structures of 60 compounds were represented by 1497 DRAGON-type descriptors and subjected to linear regression analyses; the quantitative structure–activity  relationships resulted predictive when searching for new active compounds. We obtained a rational guide for the proposal of new candidate structures whose activities still remain unknown.
Fil: Vicente, Esther. 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; Argentina
Fil: 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; Argentina
Fil: Ortiz, Erlinda del Valle. Universidad Nacional de Catamarca. Facultad de Tecnología y Ciencias Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Monge, Antonio. Universidad de Navarra; España
Fil: 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; Argentina
description This work reveals our efforts to continue identifying new active compounds against neglected diseases, such as malaria and tuberculosis. We took several 3-arylquinoxaline-2-carbonitrile 1,4-di-Noxide derivative activity results from the reference literature and established useful quantitative structure–activity relationships. We hoped that the development of in silico models  would broaden our knowledge regarding the overwhelming problem of drug resistance to both illnesses. The optimized molecular structures of 60 compounds were represented by 1497 DRAGON-type descriptors and subjected to linear regression analyses; the quantitative structure–activity  relationships resulted predictive when searching for new active compounds. We obtained a rational guide for the proposal of new candidate structures whose activities still remain unknown.
publishDate 2010
dc.date.none.fl_str_mv 2010-03
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/11336/277433
Vicente, Esther; Duchowicz, Pablo Román; Ortiz, Erlinda del Valle; Monge, Antonio; Castro, Eduardo Alberto; Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR; Wiley Blackwell Publishing, Inc; Chemical Biology & Drug Design; 76; 1; 3-2010; 59-69
1747-0277
CONICET Digital
CONICET
url http://hdl.handle.net/11336/277433
identifier_str_mv Vicente, Esther; Duchowicz, Pablo Román; Ortiz, Erlinda del Valle; Monge, Antonio; Castro, Eduardo Alberto; Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐ N ‐oxides Activities Against Neglected Diseases with QSAR; Wiley Blackwell Publishing, Inc; Chemical Biology & Drug Design; 76; 1; 3-2010; 59-69
1747-0277
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/10.1111/j.1747-0285.2010.00980.x
info:eu-repo/semantics/altIdentifier/doi/10.1111/j.1747-0285.2010.00980.x
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 Wiley Blackwell Publishing, Inc
publisher.none.fl_str_mv Wiley Blackwell Publishing, Inc
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 12.600915

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