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|Title:||MIA-QSAR analysis of an increased data set of 1,3,4-oxa/thiadiazole nematicides to enhance the molecular diversity and agrochemical candidacy|
Resistance to nematodes
|Citation:||LICONA, 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.|
|Abstract:||Tylenchulus 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.|
|Appears in Collections:||DQI - Artigos publicados em periódicos|
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