Neonicotinoids are considered to be one of the important classes of insecticides used at the present time. In this study the partial least squares (PLS) approach is applied to a series of 25 nitromethylene, pyrrole- and dihydropyrrole-fused neonicotinoids to model their insecticidal activity against the cowpea aphids (Aphis craccivora). The neonicotinoid structures were optimized using molecular mechanics calculations (MMFF94s force field). Structural parameters calculated for the minimum energy conformers were related to the pLC50 values. Linear modeling is performed using the PLS approach. A model having three components with good statistical results (R2X(Cum) = 0.963, R2Y(cum) = 0.870 and Q2(Cum) = 0.796) is obtained. Internal and external validation parameters were calculated to check the model validity. A robust PLS model with predictive power is obtained. It can be used for the prediction of new insecticides active against the cowpea aphids.
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PLS Structure-Insecticidal Activity of Nitromethylene, Pyrrole- and Dihydropyrrole-Fused Neonicotinoids
Published: 14 November 2019 by MDPI in The 23rd International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: neonicotinoid; PLS; Omega; Aphis craccivora; validation