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dc.creatorLicona, Jessica S. F.-
dc.creatorFaria, Adriana C. de-
dc.creatorPereira, Ingrid V.-
dc.creatorDaré, Joyce K.-
dc.creatorFreitas, Matheus P.-
dc.date.accessioned2022-11-09T15:47:01Z-
dc.date.available2022-11-09T15:47:01Z-
dc.date.issued2022-07-12-
dc.identifier.citationLICONA, J. S. F. et al. MIA-QSAR analysis of an increased data set of 1,3,4-oxa/thiadiazole nematicides to enhance the molecular diversity and agrochemical candidacy. Nematology, [S.l.], 2022.pt_BR
dc.identifier.urihttps://brill.com/view/journals/nemy/24/8/article-p863_3.xmlpt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/55472-
dc.description.abstractTylenchulus 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.pt_BR
dc.languageen_USpt_BR
dc.publisherBrill Publishingpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceNematologypt_BR
dc.subjectMolecular modellingpt_BR
dc.subjectResistance to nematodespt_BR
dc.subjectNematicidespt_BR
dc.titleMIA-QSAR analysis of an increased data set of 1,3,4-oxa/thiadiazole nematicides to enhance the molecular diversity and agrochemical candidacypt_BR
dc.typeArtigopt_BR
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