Computational Designing and Evaluation of Some Organophosphates and Neonicotinoids Derivatives and Prospects for the Control of Some Insect Pests

Abstract

Organophosphates (OPs) and neonicotinoids are widely used for the control of house fly, Musca domestica L. (Diptera: Muscidae) as baits and larvicides. This study aimed to design and computational evaluation of novel OP derivatives and imidacloprid (IMI) analogues with high selectivity and insect toxicity based on structure activity relationships (SARs) studies. The conventional OPs and neonicotinoids as well as new structures were docked to their target enzymes for the hypothetical potencies comparison. OP1 was synthesized and the structure was confirmed by 1H NMR, IR and Mass. OP1 exhibited higher toxicity than chlorpyrifos when assayed by feeding technique to susceptible and field strains of house fly adults and larvae. Comparative docking and toxicological studies of IMI and thiamethoxam (THIA) showed variations between their results that might be due to their metabolic products. The biochemical studies showed reduction in protein content while, ATP-ase, cytochrome P-450 and carboxylesterase activities increased with different levels to tested insecticides treatments. OP1 and chlorpyrifos reduced the AChE activity in contrast to IMI and THIA.