Mechanistic insights into the toxicological effects of insecticides with distinct modes of action on Apis mellifera: An integrated in silico study

The extensive use of insecticides in modern agriculture raises concerns regarding their sublethal molecular effects on non-target pollinators such as the honeybee (Apis mellifera). This study employed an integrated in silico approach combining AMED profiling, molecular docking, and molecular dynamics (MD) simulations to investigate the interactions of chlorantraniliprole, imidacloprid, and thiamethoxam with two key honeybee proteins: glutathione S-transferase (GST) and odorant-binding protein (OBP). Docking analyses revealed selective binding patterns, with chlorantraniliprole showing the strongest affinity toward GST, suggesting a prominent interaction with detoxification pathways. Thiamethoxam exhibited the highest affinity for OBP, indicating potential interference with olfactory signaling, whereas imidacloprid demonstrated moderate binding to both proteins. MD simulation of the GST–chlorantraniliprole complex confirmed structural stability based on RMSD, RMSF, Rg, SASA, and hydrogen bond analyses. These findings provide mechanistic insights into how insecticides may simultaneously affect detoxification and sensory systems in A. mellifera . The integration of AMED prediction with docking and MD simulations offers a complementary computational framework for ecotoxicological risk assessment of agrochemicals.