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

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...

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Autores principales: Saavedra Reyes, Laura Marcela, Romanelli, Gustavo Pablo, Duchowicz, Pablo Román
Formato: Articulo
Lenguaje:Inglés
Publicado: 2020
Materias:
Ciencias Exactas
Química
QSAR analysis
MLR method
Larvicidal activity
Aedes aegypti vector
Freeware
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/136686
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-136686
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
QSAR analysis
MLR method
Larvicidal activity
Aedes aegypti vector
Freeware
spellingShingle Ciencias Exactas
Química
QSAR analysis
MLR method
Larvicidal activity
Aedes aegypti vector
Freeware
Saavedra Reyes, Laura Marcela
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector
topic_facet Ciencias Exactas
Química
QSAR analysis
MLR method
Larvicidal activity
Aedes aegypti vector
Freeware
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.
format Articulo
Articulo
author Saavedra Reyes, Laura Marcela
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author_facet Saavedra Reyes, Laura Marcela
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author_sort Saavedra Reyes, Laura Marcela
title A non-conformational QSAR study for plant-derived larvicides against Zika <i>Aedes aegypti</i> L. vector
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 non-conformational qsar study for plant-derived larvicides against zika <i>aedes aegypti</i> l. vector
publishDate 2020
url http://sedici.unlp.edu.ar/handle/10915/136686
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