Rational Design of Triazinone Derivatives with Low Bee Toxicity Based on the Binding Mechanism of Neonicotinoids to Apis mellifera
Xingxing Lu,
Zhiyang Jiang,
Huan Xu
et al.
Abstract:Bees,
one of the most vital pollinators in the ecosystem and agriculture,
are currently threatened by neonicotinoids. To explore the molecular
mechanisms of neonicotinoid toxicity to bees, the different binding
modes of imidacloprid, thiacloprid, and flupyradifurone with nicotinic
acetylcholine receptor (nAChR) α1β1 and cytochrome P450
9Q3 (CYP9Q3) were studied using homology modeling and molecular dynamics
simulations. These mechanisms provided a basis for the design of compounds
with a potential low bee toxi… Show more
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