QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives

Autores
Szewczuk, Nicolas Alejadro; Duchowicz, Pablo Román; Pomilio, Alicia Beatriz
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Flavonoid compounds modulate the cytochrome P450 3A4 enzyme activity and inhibit the mutagenic activity of mammalian cells, preventing carcinogen activation and cellular DNA damage. In this work, the quantitative structure-activity relationships (QSAR) theory is applied to predict the cytochrome P450 3A4 inhibition constant by anthocyanin derivatives. Different freely available software calculates 102,260 non-conformational molecular descriptors. A training set of 12 compounds is used to calibrate the best univariable linear regression models, while a test set of 4 compounds is used to explore their predictive capability. The present results are compared with previously reported ones by using 3D-QSAR, thus demonstrating that the proposed topological QSAR models achieve acceptable statistical quality. The proposed model provides a prospective QSAR guide for the search of new anthocyanin derivatives possessing high or low predicted mutagenicity.
Fil: Szewczuk, Nicolas Alejadro. 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: Pomilio, Alicia Beatriz. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Departamento de Bioquímica Clínica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
ANTHOCYANINS
CYTOCHROME P450 3A4
MOLECULAR DESCRIPTORS
QUANTITATIVE STRUCTURE- ACTIVITY RELATIONSHIPS
MUTAGEN
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/141690
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivativesSzewczuk, Nicolas AlejadroDuchowicz, Pablo RománPomilio, Alicia BeatrizANTHOCYANINSCYTOCHROME P450 3A4MOLECULAR DESCRIPTORSQUANTITATIVE STRUCTURE- ACTIVITY RELATIONSHIPSMUTAGENhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Flavonoid compounds modulate the cytochrome P450 3A4 enzyme activity and inhibit the mutagenic activity of mammalian cells, preventing carcinogen activation and cellular DNA damage. In this work, the quantitative structure-activity relationships (QSAR) theory is applied to predict the cytochrome P450 3A4 inhibition constant by anthocyanin derivatives. Different freely available software calculates 102,260 non-conformational molecular descriptors. A training set of 12 compounds is used to calibrate the best univariable linear regression models, while a test set of 4 compounds is used to explore their predictive capability. The present results are compared with previously reported ones by using 3D-QSAR, thus demonstrating that the proposed topological QSAR models achieve acceptable statistical quality. The proposed model provides a prospective QSAR guide for the search of new anthocyanin derivatives possessing high or low predicted mutagenicity.Fil: Szewczuk, Nicolas Alejadro. 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: Pomilio, Alicia Beatriz. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Departamento de Bioquímica Clínica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaIGI Global2020-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/141690Szewczuk, Nicolas Alejadro; Duchowicz, Pablo Román; Pomilio, Alicia Beatriz; QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives; IGI Global; International Journal of Quantitative Structure-Property Relationships; 5; 4; 10-2020; 1-142379-74872379-7479CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://services.igi-global.com/resolvedoi/resolve.aspx?doi=10.4018/IJQSPR.20201001.oa1info:eu-repo/semantics/altIdentifier/doi/10.4018/IJQSPR.20201001.oa1info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:51:50Zoai:ri.conicet.gov.ar:11336/141690instacron: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:34982025-11-12 09:51:50.841CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives
title QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives
spellingShingle QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives
Szewczuk, Nicolas Alejadro
ANTHOCYANINS
CYTOCHROME P450 3A4
MOLECULAR DESCRIPTORS
QUANTITATIVE STRUCTURE- ACTIVITY RELATIONSHIPS
MUTAGEN
title_short QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives
title_full QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives
title_fullStr QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives
title_full_unstemmed QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives
title_sort QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives
dc.creator.none.fl_str_mv Szewczuk, Nicolas Alejadro
Duchowicz, Pablo Román
Pomilio, Alicia Beatriz
author Szewczuk, Nicolas Alejadro
author_facet Szewczuk, Nicolas Alejadro
Duchowicz, Pablo Román
Pomilio, Alicia Beatriz
author_role author
author2 Duchowicz, Pablo Román
Pomilio, Alicia Beatriz
author2_role author
author
dc.subject.none.fl_str_mv ANTHOCYANINS
CYTOCHROME P450 3A4
MOLECULAR DESCRIPTORS
QUANTITATIVE STRUCTURE- ACTIVITY RELATIONSHIPS
MUTAGEN
topic ANTHOCYANINS
CYTOCHROME P450 3A4
MOLECULAR DESCRIPTORS
QUANTITATIVE STRUCTURE- ACTIVITY RELATIONSHIPS
MUTAGEN
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Flavonoid compounds modulate the cytochrome P450 3A4 enzyme activity and inhibit the mutagenic activity of mammalian cells, preventing carcinogen activation and cellular DNA damage. In this work, the quantitative structure-activity relationships (QSAR) theory is applied to predict the cytochrome P450 3A4 inhibition constant by anthocyanin derivatives. Different freely available software calculates 102,260 non-conformational molecular descriptors. A training set of 12 compounds is used to calibrate the best univariable linear regression models, while a test set of 4 compounds is used to explore their predictive capability. The present results are compared with previously reported ones by using 3D-QSAR, thus demonstrating that the proposed topological QSAR models achieve acceptable statistical quality. The proposed model provides a prospective QSAR guide for the search of new anthocyanin derivatives possessing high or low predicted mutagenicity.
Fil: Szewczuk, Nicolas Alejadro. 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: Pomilio, Alicia Beatriz. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica. Departamento de Bioquímica Clínica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description Flavonoid compounds modulate the cytochrome P450 3A4 enzyme activity and inhibit the mutagenic activity of mammalian cells, preventing carcinogen activation and cellular DNA damage. In this work, the quantitative structure-activity relationships (QSAR) theory is applied to predict the cytochrome P450 3A4 inhibition constant by anthocyanin derivatives. Different freely available software calculates 102,260 non-conformational molecular descriptors. A training set of 12 compounds is used to calibrate the best univariable linear regression models, while a test set of 4 compounds is used to explore their predictive capability. The present results are compared with previously reported ones by using 3D-QSAR, thus demonstrating that the proposed topological QSAR models achieve acceptable statistical quality. The proposed model provides a prospective QSAR guide for the search of new anthocyanin derivatives possessing high or low predicted mutagenicity.
publishDate 2020
dc.date.none.fl_str_mv 2020-10
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/11336/141690
Szewczuk, Nicolas Alejadro; Duchowicz, Pablo Román; Pomilio, Alicia Beatriz; QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives; IGI Global; International Journal of Quantitative Structure-Property Relationships; 5; 4; 10-2020; 1-14
2379-7487
2379-7479
CONICET Digital
CONICET
url http://hdl.handle.net/11336/141690
identifier_str_mv Szewczuk, Nicolas Alejadro; Duchowicz, Pablo Román; Pomilio, Alicia Beatriz; QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives; IGI Global; International Journal of Quantitative Structure-Property Relationships; 5; 4; 10-2020; 1-14
2379-7487
2379-7479
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://services.igi-global.com/resolvedoi/resolve.aspx?doi=10.4018/IJQSPR.20201001.oa1
info:eu-repo/semantics/altIdentifier/doi/10.4018/IJQSPR.20201001.oa1
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv IGI Global
publisher.none.fl_str_mv IGI Global
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_ 1848598157796048896
score 12.976206

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