Insecticidal Evaluation of New Cyanoacetamide Derivatives Against Spodoptera Littoralis: Molecular Docking and Density Function Theory Approaches

Abstract

The cotton leafworm Spodoptera littoralis represents a critical agricultural challenge because of its significant crop damage and increasing resistance to conventional insecticides. This study systematically evaluated the synthesized cyanoacetamide derivatives as novel insecticidal agents through comprehensive biochemical and computational analyses. Among the tested compounds, AZ19, AZ20, AZ18, and AZ17 demonstrated remarkable toxicity against third instar larvae, with AZ-19 exhibiting the most promising profile (LC₅₀ = 14.740 mg/L; toxicity index = 81.34%). Biochemical assessments revealed significant modulations in key enzymatic systems, including acetylcholinesterase, aminotransferases, and detoxification enzymes. Molecular docking and density functional theory (DFT) analyses provided critical insights into the binding affinities, electronic properties, and potential modes of action of the compounds. By integrating bioassays, molecular docking, and quantum chemical investigations, this research not only identifies AZ19 as a potent insecticidal candidate but also establishes a robust framework for developing next-generation pest control strategies that address resistance challenges and support sustainable agricultural practices.