3D-QSAR and Docking Modeling Study of 1,3,5-Triazine Derivatives as PSII Electron Transport Inhibitor

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were applied to a set of 38 1,3,5-trazines derivatives herbicide. The comparative molecular field analysis model yielded the leave-one-out (LOO) crossvalidated correlation coefficient (q(2)) of 0.634 and a non-cross-validated correlation coefficient (r(2)) of 0.954. Comparative molecular similarity indices analysis model gave q(2) = 0.679 and r(2) = 0.924. The results indicate that two models have good predictability. The binding model of 1,3,5-trazines with the D1 protein of PSII was built. The docking studies indicated the F atom on 6-fluoroalkyl could formed the H-bond with NH of the main chain and side chain of His215 on the D1 protein, which could explain fluoromethyl-substituted is very important for strong inhibition and have high activity. The models provide guidance for designing highly active compound of herbicide synthesis.