Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely...
- Autores
- Saavedra Reyes, Laura Marcela; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román
- Año de publicación
- 2018
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- BACKGROUND: We have developed a quantitative structure?activity relationship (QSAR) model for predicting the larvicidal activity of 60 plant-derived molecules against Aedes aegypti L. (Diptera: Culicidae), a vector of several diseases such as dengue, yellow fever, chikungunya and Zika. The balanced subsets method (BSM) based on k-means cluster analysis (k-MCA) was employed to split the data set. The replacement method (RM) variable subset selection technique coupled with multivariable linear regression (MLR) proved to be successful for exploring 18 326 molecular descriptors and fingerprints calculated with PaDEL, Mold2 and EPI Suite open-source softwares. RESULTS: A robust QSAR model (R2, Strain = 0.20 and R2, Stest = 0.23) involving five non-conformational descriptors was established. The model was validated and tested through the use of an external test set of compounds, the leave-one-out (LOO) and leave-more-out (LMO) cross-validation methods, Y-randomization and applicability domain (AD) analysis. CONCLUSION: The QSAR model surpasses previously published models based on geometrical descriptors, thereby representing a suitable tool for predicting larvicidal activity against the vector A. aegypti using a conformation-independent approach.
Fil: Saavedra Reyes, Laura Marcela. 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: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Agrarias y Forestales; 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 - Materia
-
Aedes Aegypti
Epi Suite Program
Larvicidal Activity
Padel Open-Source Softwares
Quantitative Structure-Activity Relationship (Qsar) Theory - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/82942
Ver los metadatos del registro completo
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CONICET Digital (CONICET) |
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Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptorsSaavedra Reyes, Laura MarcelaRomanelli, Gustavo PabloDuchowicz, Pablo RománAedes AegyptiEpi Suite ProgramLarvicidal ActivityPadel Open-Source SoftwaresQuantitative Structure-Activity Relationship (Qsar) Theoryhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1BACKGROUND: We have developed a quantitative structure?activity relationship (QSAR) model for predicting the larvicidal activity of 60 plant-derived molecules against Aedes aegypti L. (Diptera: Culicidae), a vector of several diseases such as dengue, yellow fever, chikungunya and Zika. The balanced subsets method (BSM) based on k-means cluster analysis (k-MCA) was employed to split the data set. The replacement method (RM) variable subset selection technique coupled with multivariable linear regression (MLR) proved to be successful for exploring 18 326 molecular descriptors and fingerprints calculated with PaDEL, Mold2 and EPI Suite open-source softwares. RESULTS: A robust QSAR model (R2, Strain = 0.20 and R2, Stest = 0.23) involving five non-conformational descriptors was established. The model was validated and tested through the use of an external test set of compounds, the leave-one-out (LOO) and leave-more-out (LMO) cross-validation methods, Y-randomization and applicability domain (AD) analysis. CONCLUSION: The QSAR model surpasses previously published models based on geometrical descriptors, thereby representing a suitable tool for predicting larvicidal activity against the vector A. aegypti using a conformation-independent approach.Fil: Saavedra Reyes, Laura Marcela. 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: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Agrarias y Forestales; 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; ArgentinaJohn Wiley & Sons Ltd2018-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/82942Saavedra Reyes, Laura Marcela; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román; Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors; John Wiley & Sons Ltd; Pest Management Science; 74; 7; 7-2018; 1608-16151526-498XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/ps.4850info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/ps.4850info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:39:58Zoai:ri.conicet.gov.ar:11336/82942instacron: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 09:39:59.215CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors |
title |
Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors |
spellingShingle |
Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors Saavedra Reyes, Laura Marcela Aedes Aegypti Epi Suite Program Larvicidal Activity Padel Open-Source Softwares Quantitative Structure-Activity Relationship (Qsar) Theory |
title_short |
Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors |
title_full |
Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors |
title_fullStr |
Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors |
title_full_unstemmed |
Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors |
title_sort |
Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors |
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 |
Aedes Aegypti Epi Suite Program Larvicidal Activity Padel Open-Source Softwares Quantitative Structure-Activity Relationship (Qsar) Theory |
topic |
Aedes Aegypti Epi Suite Program Larvicidal Activity Padel Open-Source Softwares Quantitative Structure-Activity Relationship (Qsar) Theory |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
BACKGROUND: We have developed a quantitative structure?activity relationship (QSAR) model for predicting the larvicidal activity of 60 plant-derived molecules against Aedes aegypti L. (Diptera: Culicidae), a vector of several diseases such as dengue, yellow fever, chikungunya and Zika. The balanced subsets method (BSM) based on k-means cluster analysis (k-MCA) was employed to split the data set. The replacement method (RM) variable subset selection technique coupled with multivariable linear regression (MLR) proved to be successful for exploring 18 326 molecular descriptors and fingerprints calculated with PaDEL, Mold2 and EPI Suite open-source softwares. RESULTS: A robust QSAR model (R2, Strain = 0.20 and R2, Stest = 0.23) involving five non-conformational descriptors was established. The model was validated and tested through the use of an external test set of compounds, the leave-one-out (LOO) and leave-more-out (LMO) cross-validation methods, Y-randomization and applicability domain (AD) analysis. CONCLUSION: The QSAR model surpasses previously published models based on geometrical descriptors, thereby representing a suitable tool for predicting larvicidal activity against the vector A. aegypti using a conformation-independent approach. Fil: Saavedra Reyes, Laura Marcela. 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: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Agrarias y Forestales; 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 |
description |
BACKGROUND: We have developed a quantitative structure?activity relationship (QSAR) model for predicting the larvicidal activity of 60 plant-derived molecules against Aedes aegypti L. (Diptera: Culicidae), a vector of several diseases such as dengue, yellow fever, chikungunya and Zika. The balanced subsets method (BSM) based on k-means cluster analysis (k-MCA) was employed to split the data set. The replacement method (RM) variable subset selection technique coupled with multivariable linear regression (MLR) proved to be successful for exploring 18 326 molecular descriptors and fingerprints calculated with PaDEL, Mold2 and EPI Suite open-source softwares. RESULTS: A robust QSAR model (R2, Strain = 0.20 and R2, Stest = 0.23) involving five non-conformational descriptors was established. The model was validated and tested through the use of an external test set of compounds, the leave-one-out (LOO) and leave-more-out (LMO) cross-validation methods, Y-randomization and applicability domain (AD) analysis. CONCLUSION: The QSAR model surpasses previously published models based on geometrical descriptors, thereby representing a suitable tool for predicting larvicidal activity against the vector A. aegypti using a conformation-independent approach. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-07 |
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/11336/82942 Saavedra Reyes, Laura Marcela; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román; Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors; John Wiley & Sons Ltd; Pest Management Science; 74; 7; 7-2018; 1608-1615 1526-498X CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/82942 |
identifier_str_mv |
Saavedra Reyes, Laura Marcela; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román; Quantitative structure–activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors; John Wiley & Sons Ltd; Pest Management Science; 74; 7; 7-2018; 1608-1615 1526-498X CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.1002/ps.4850 info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/ps.4850 |
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 |
John Wiley & Sons Ltd |
publisher.none.fl_str_mv |
John Wiley & Sons 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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1844613264481189888 |
score |
13.070432 |