Abstract
Dibenzoylhydrazines Xa-(C6H5)a-CO-N-(t-Bu)-NH-CO-(C6H5)b-Yb are efficient insect growth regulators with high activity and selectivity toward lepidopteran and coleopteran pests. For 123 congeneric molecules, a quantitative structure activity relationship model was built in the framework of the QSARINS package using 2D, Topology-based, PaDEL descriptors. Variable selection by GA-MLR allows building an efficient multilinear regression linking pEC50 values to nine structural variables. Robustness and quality of the model were carefully examined at various levels: data-fitting (recall), leave-one (or some) - out, internal and external validation (including random splitting), points not in depth investigated in previous works. Various Machine Learning approaches (Partial Least Squares Regression, Projection Pursuit Regression, Linear Support Vector Machine or Three Layer Perceptron Artificial Neural Network) confirm the validity of the analysis, giving highly consistent results of comparable quality, with only a slight advantage for the three-layer perceptron.
Highlights
Insect growth regulators (IGR) stopping larvae development and inducing lethal processes during moulting are efficient tools in insect control for crop protection
We present here various 2D topology-based QSAR models linking the pEC50 values to molecular structure
Parameter adjustments involve the number of latent variables (PLS), number of projections (PPR), number of hidden units (TLP-ANN), regularisation parameter and noise in Support Vector Machine (SVM)
Summary
Insect growth regulators (IGR) stopping larvae development and inducing lethal processes during moulting are efficient tools in insect control for crop protection. As stressed by Nakagawa et al [1] since their introduction in the mid 1980’s, diacyhydrazines (DAH) , and among them dibenzoylhydrazines, of general formula Xa-(C6H5)aCO-N(t-Bu)-NH-CO-(C6H5)b-Yb, received an increasing interest as larvicides, owing to their easy synthesis at affordable cost, high efficiency and specificity against lepidopteran and coleopteran pests. These molecules act as moulting accelerating compounds, activating the ecdysone receptor, part of the steroidal 20-hydroxyecdysone moulting hormone receptor. This hormone receptor is not present in mammals, making the ecdysone receptor an interesting target for larvicide development
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