MIA-QSAR analysis of an increased data set of 1,3,4-oxa/thiadiazole nematicides to enhance the molecular diversity and agrochemical candidacy

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorLicona, Jessica S. F.-
Autor(es): dc.creatorFaria, Adriana C. de-
Autor(es): dc.creatorPereira, Ingrid V.-
Autor(es): dc.creatorDaré, Joyce K.-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T12:12:38Z-
Data de disponibilização: dc.date.available2026-02-09T12:12:38Z-
Data de envio: dc.date.issued2022-11-08-
Data de envio: dc.date.issued2022-11-08-
Data de envio: dc.date.issued2022-07-12-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/55472-
Fonte completa do material: dc.identifierhttps://brill.com/view/journals/nemy/24/8/article-p863_3.xml-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1156660-
Descrição: dc.descriptionTylenchulus semipenetrans nematodes affect citrus crops and may develop resistance to commercially available nematicides. In this sense, two series of 1,3,4-oxa- and thiadiazole compounds have been recently synthesised and tested as nematicides against T. semipenetrans, demonstrating promising results. We report herein a molecular modelling study that combines these two series of congeneric compounds to form a single and enhanced data set. The chemical structures of these compounds were correlated with the respective nematicidal activities (pLC50) using multivariate image analysis (MIA) descriptors in quantitative structure-activity relationship (QSAR) analysis. The partial least squares (PLS) regression yielded reliable and predictive models ( r 2 ≈ 0.85, q 2 ≈ 0.70, and r pred 2 ≈ 0.71). Therefore, novel 1,3,4-oxa- and thiadiazole derivatives were proposed and a few of them exhibited predicted nematicidal performance better than those of the parent compounds.-
Idioma: dc.languageen-
Publicador: dc.publisherBrill Publishing-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceNematology-
Palavras-chave: dc.subjectMolecular modelling-
Palavras-chave: dc.subjectResistance to nematodes-
Palavras-chave: dc.subjectNematicides-
Título: dc.titleMIA-QSAR analysis of an increased data set of 1,3,4-oxa/thiadiazole nematicides to enhance the molecular diversity and agrochemical candidacy-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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