A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector

Autores
Saavedra Reyes, Laura Marcela; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A set of 263 plant-derived compounds with larvicidal activity against Aedes aegypti L. (Diptera: Culicidae) vector is collected from the literature, and is studied by means of a non-conformational quantitative structure-activity relationships (QSAR) approach. The balanced subsets method (BSM) is employed to split the complete dataset into training, validation and test sets. From 26,775 freely available molecular descriptors, the most relevant structural features of compounds affecting the bioactivity are taken. The molecular descriptors are calculated through four different freewares, such as PaDEL, Mold², EPI Suite and QuBiLs-MAS. The replacement method (RM) variable subset selection technique leads to the best linear regression models. A successful QSAR equation involves 7-conformation-independent molecular descriptors, fulfiling the evaluated internal (loo, l30‰, VIF and Y-randomization) and external (test set with Ntest = 65 compounds) validation criteria. The practical application of this QSAR model reveals promising predicted values for some natural compounds with unknown experimental larvicidal activity. Therefore, the present model constitutes the first one based on a large molecular set, being a useful computational tool for identifying and guiding the synthesis of new active molecules inspired by natural products.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Centro de Investigación y Desarrollo en Ciencias Aplicadas
Facultad de Ciencias Agrarias y Forestales
Materia
Ciencias Exactas
Química
QSAR analysis
MLR method
Larvicidal activity
Aedes aegypti vector
Freeware
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/136686
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/136686
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vectorSaavedra Reyes, Laura MarcelaRomanelli, Gustavo PabloDuchowicz, Pablo RománCiencias ExactasQuímicaQSAR analysisMLR methodLarvicidal activityAedes aegypti vectorFreewareA set of 263 plant-derived compounds with larvicidal activity against <i>Aedes aegypti</i> L. (Diptera: Culicidae) vector is collected from the literature, and is studied by means of a non-conformational quantitative structure-activity relationships (QSAR) approach. The balanced subsets method (BSM) is employed to split the complete dataset into training, validation and test sets. From 26,775 freely available molecular descriptors, the most relevant structural features of compounds affecting the bioactivity are taken. The molecular descriptors are calculated through four different freewares, such as PaDEL, Mold², EPI Suite and QuBiLs-MAS. The replacement method (RM) variable subset selection technique leads to the best linear regression models. A successful QSAR equation involves 7-conformation-independent molecular descriptors, fulfiling the evaluated internal (loo, l30‰, VIF and Y-randomization) and external (test set with N<sub>test</sub> = 65 compounds) validation criteria. The practical application of this QSAR model reveals promising predicted values for some natural compounds with unknown experimental larvicidal activity. Therefore, the present model constitutes the first one based on a large molecular set, being a useful computational tool for identifying and guiding the synthesis of new active molecules inspired by natural products.Instituto de Investigaciones Fisicoquímicas Teóricas y AplicadasCentro de Investigación y Desarrollo en Ciencias AplicadasFacultad de Ciencias Agrarias y Forestales2020-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf6205-6214http://sedici.unlp.edu.ar/handle/10915/136686enginfo:eu-repo/semantics/altIdentifier/issn/1614-7499info:eu-repo/semantics/altIdentifier/issn/0944-1344info:eu-repo/semantics/altIdentifier/doi/10.1007/s11356-019-06630-9info:eu-repo/semantics/altIdentifier/pmid/31865579info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:32:02Zoai:sedici.unlp.edu.ar:10915/136686Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:32:02.346SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector
title A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector
spellingShingle A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector
Saavedra Reyes, Laura Marcela
Ciencias Exactas
Química
QSAR analysis
MLR method
Larvicidal activity
Aedes aegypti vector
Freeware
title_short A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector
title_full A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector
title_fullStr A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector
title_full_unstemmed A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector
title_sort A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector
dc.creator.none.fl_str_mv Saavedra Reyes, Laura Marcela
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author Saavedra Reyes, Laura Marcela
author_facet Saavedra Reyes, Laura Marcela
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author_role author
author2 Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author2_role author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
QSAR analysis
MLR method
Larvicidal activity
Aedes aegypti vector
Freeware
topic Ciencias Exactas
Química
QSAR analysis
MLR method
Larvicidal activity
Aedes aegypti vector
Freeware
dc.description.none.fl_txt_mv A set of 263 plant-derived compounds with larvicidal activity against <i>Aedes aegypti</i> L. (Diptera: Culicidae) vector is collected from the literature, and is studied by means of a non-conformational quantitative structure-activity relationships (QSAR) approach. The balanced subsets method (BSM) is employed to split the complete dataset into training, validation and test sets. From 26,775 freely available molecular descriptors, the most relevant structural features of compounds affecting the bioactivity are taken. The molecular descriptors are calculated through four different freewares, such as PaDEL, Mold², EPI Suite and QuBiLs-MAS. The replacement method (RM) variable subset selection technique leads to the best linear regression models. A successful QSAR equation involves 7-conformation-independent molecular descriptors, fulfiling the evaluated internal (loo, l30‰, VIF and Y-randomization) and external (test set with N<sub>test</sub> = 65 compounds) validation criteria. The practical application of this QSAR model reveals promising predicted values for some natural compounds with unknown experimental larvicidal activity. Therefore, the present model constitutes the first one based on a large molecular set, being a useful computational tool for identifying and guiding the synthesis of new active molecules inspired by natural products.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Centro de Investigación y Desarrollo en Ciencias Aplicadas
Facultad de Ciencias Agrarias y Forestales
description A set of 263 plant-derived compounds with larvicidal activity against <i>Aedes aegypti</i> L. (Diptera: Culicidae) vector is collected from the literature, and is studied by means of a non-conformational quantitative structure-activity relationships (QSAR) approach. The balanced subsets method (BSM) is employed to split the complete dataset into training, validation and test sets. From 26,775 freely available molecular descriptors, the most relevant structural features of compounds affecting the bioactivity are taken. The molecular descriptors are calculated through four different freewares, such as PaDEL, Mold², EPI Suite and QuBiLs-MAS. The replacement method (RM) variable subset selection technique leads to the best linear regression models. A successful QSAR equation involves 7-conformation-independent molecular descriptors, fulfiling the evaluated internal (loo, l30‰, VIF and Y-randomization) and external (test set with N<sub>test</sub> = 65 compounds) validation criteria. The practical application of this QSAR model reveals promising predicted values for some natural compounds with unknown experimental larvicidal activity. Therefore, the present model constitutes the first one based on a large molecular set, being a useful computational tool for identifying and guiding the synthesis of new active molecules inspired by natural products.
publishDate 2020
dc.date.none.fl_str_mv 2020-02
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/136686
url http://sedici.unlp.edu.ar/handle/10915/136686
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1614-7499
info:eu-repo/semantics/altIdentifier/issn/0944-1344
info:eu-repo/semantics/altIdentifier/doi/10.1007/s11356-019-06630-9
info:eu-repo/semantics/altIdentifier/pmid/31865579
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
6205-6214
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.070432

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