Dibenzoylhydrazine derivatives are used as insect growth regulators that act through the induction of a lethal larval molting process in insects that belong to the species of Lepidoptera and Coleoptera. This paper presents linear regression models of ecdysone agonistic activity of dibenzoylhydrazine insecticides measured in the silkworm Bombyx Mori lepidopteran species cell lines. These structures were modeled through the PM7 semiempirical quantum chemical method using the MOPAC 2016 software. Several structural descriptors were derived from the energy optimized structures and were related to the insecticidal activity, expressed as pEC50 values, using the multiple linear regression (MLR) and the partial least squares (PLS) methods. The dataset was divided into training and test (30% of the total number of compounds, chosen randomly) sets to test the model predictive power by several parameters. According to the squared correlation coefficients values, of 0.827 and 0.78 for the MLR and PLS models, respectively, and other statistical tests, the MLR model had better fitting results and good predictive ability compared to the PLS one. Structural features which influence the ecdysone agonistic activity of dibenzoylhydrazine insecticides encode chemical information on molecular flexibility, are related to sigma and pi bonding patterns in molecules and to geometrical descriptors invariant to translation and rotation, which contain electronic and topological information.
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LINEAR REGRESSION MODELS OF MOULTING ACCELERATING COMPOUNDS WITH INSECTICIDE ACTIVITY AGAINST THE SILKWORM BOMBYX MORI L.
Published: 01 November 2016 by MDPI in The 20th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: ecdysone agonistic activity, dibenzoylhydrazines, insecticide, MLR, PLS, PM7