Affiliation:
1. Department of Chemistry, Institute of Natural Sciences, Federal University of Lavras, 37200-900 Lavras, MG, Brazil
Abstract
Summary
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 (, , and ). 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.
Subject
Agronomy and Crop Science,Ecology, Evolution, Behavior and Systematics