Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives

Autores
Saavedra Reyes, Laura Marcela; Ruiz, Diego Manuel; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Quantitative Structure-Activity Relationships (QSAR) are established with the aim of analyzing the fungicidal activities of a set of 27 active cinnamate derivatives. The exploration of more than a thousand of constitutional, topological, geometrical and electronic molecular descriptors, which are calculated with Dragon software, leads to predictions of the growth inhibition on Pythium sp and Corticium rolfsii fungi species, in close agreement to the experimental values extracted from the literature. A set containing 21 new structurally related cinnamate compounds is prepared. The developed QSAR models are applied to predict the unknown fungicidal activity of this set, showing that cinnamates like 38, 28 and 42 are expected to be highly active for Pythium sp, while this is also predicted for 28 and 34 in Corticium rolfsii.
Fil: Saavedra Reyes, Laura Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Fil: Ruiz, Diego Manuel. Universidad Nacional de la Plata. Facultad de Ciencias Agrarias y Forestales; Argentina
Fil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Materia
Teoría Qsar
Descriptores Moleculares
Actividad Antifungal
Cinnamate Derivatives
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5081
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Quantitative Structure-Antifungal Activity Relationships for Cinnamate DerivativesSaavedra Reyes, Laura MarcelaRuiz, Diego ManuelRomanelli, Gustavo PabloDuchowicz, Pablo RománTeoría QsarDescriptores MolecularesActividad AntifungalCinnamate Derivativeshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Quantitative Structure-Activity Relationships (QSAR) are established with the aim of analyzing the fungicidal activities of a set of 27 active cinnamate derivatives. The exploration of more than a thousand of constitutional, topological, geometrical and electronic molecular descriptors, which are calculated with Dragon software, leads to predictions of the growth inhibition on Pythium sp and Corticium rolfsii fungi species, in close agreement to the experimental values extracted from the literature. A set containing 21 new structurally related cinnamate compounds is prepared. The developed QSAR models are applied to predict the unknown fungicidal activity of this set, showing that cinnamates like 38, 28 and 42 are expected to be highly active for Pythium sp, while this is also predicted for 28 and 34 in Corticium rolfsii.Fil: Saavedra Reyes, Laura Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; ArgentinaFil: Ruiz, Diego Manuel. Universidad Nacional de la Plata. Facultad de Ciencias Agrarias y Forestales; ArgentinaFil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Nacional de la Plata; ArgentinaFil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; ArgentinaElsevier2015-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5081Saavedra Reyes, Laura Marcela; Ruiz, Diego Manuel; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román; Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives; Elsevier; Ecotoxicology and Environmental Safety; 122; 9-2015; 521-5270147-6513enginfo:eu-repo/semantics/altIdentifier/pmid/26410195info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0147651315300993info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ecoenv.2015.09.024info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:47:39Zoai:ri.conicet.gov.ar:11336/5081instacron: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 09:47:39.46CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives
title Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives
spellingShingle Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives
Saavedra Reyes, Laura Marcela
Teoría Qsar
Descriptores Moleculares
Actividad Antifungal
Cinnamate Derivatives
title_short Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives
title_full Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives
title_fullStr Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives
title_full_unstemmed Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives
title_sort Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives
dc.creator.none.fl_str_mv Saavedra Reyes, Laura Marcela
Ruiz, Diego Manuel
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author Saavedra Reyes, Laura Marcela
author_facet Saavedra Reyes, Laura Marcela
Ruiz, Diego Manuel
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author_role author
author2 Ruiz, Diego Manuel
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author2_role author
author
author
dc.subject.none.fl_str_mv Teoría Qsar
Descriptores Moleculares
Actividad Antifungal
Cinnamate Derivatives
topic Teoría Qsar
Descriptores Moleculares
Actividad Antifungal
Cinnamate Derivatives
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Quantitative Structure-Activity Relationships (QSAR) are established with the aim of analyzing the fungicidal activities of a set of 27 active cinnamate derivatives. The exploration of more than a thousand of constitutional, topological, geometrical and electronic molecular descriptors, which are calculated with Dragon software, leads to predictions of the growth inhibition on Pythium sp and Corticium rolfsii fungi species, in close agreement to the experimental values extracted from the literature. A set containing 21 new structurally related cinnamate compounds is prepared. The developed QSAR models are applied to predict the unknown fungicidal activity of this set, showing that cinnamates like 38, 28 and 42 are expected to be highly active for Pythium sp, while this is also predicted for 28 and 34 in Corticium rolfsii.
Fil: Saavedra Reyes, Laura Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Fil: Ruiz, Diego Manuel. Universidad Nacional de la Plata. Facultad de Ciencias Agrarias y Forestales; Argentina
Fil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
description Quantitative Structure-Activity Relationships (QSAR) are established with the aim of analyzing the fungicidal activities of a set of 27 active cinnamate derivatives. The exploration of more than a thousand of constitutional, topological, geometrical and electronic molecular descriptors, which are calculated with Dragon software, leads to predictions of the growth inhibition on Pythium sp and Corticium rolfsii fungi species, in close agreement to the experimental values extracted from the literature. A set containing 21 new structurally related cinnamate compounds is prepared. The developed QSAR models are applied to predict the unknown fungicidal activity of this set, showing that cinnamates like 38, 28 and 42 are expected to be highly active for Pythium sp, while this is also predicted for 28 and 34 in Corticium rolfsii.
publishDate 2015
dc.date.none.fl_str_mv 2015-09
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/11336/5081
Saavedra Reyes, Laura Marcela; Ruiz, Diego Manuel; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román; Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives; Elsevier; Ecotoxicology and Environmental Safety; 122; 9-2015; 521-527
0147-6513
url http://hdl.handle.net/11336/5081
identifier_str_mv Saavedra Reyes, Laura Marcela; Ruiz, Diego Manuel; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román; Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives; Elsevier; Ecotoxicology and Environmental Safety; 122; 9-2015; 521-527
0147-6513
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/pmid/26410195
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0147651315300993
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ecoenv.2015.09.024
info:eu-repo/semantics/altIdentifier/doi/
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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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