Imidacloprid and thiacloprid neonicotinoids bind more favourably to cockroach than to honeybee α6 nicotinic acetylcholine receptor: Insights from computational studies

- 3D models of cockroach and honeybee α6 nAChR homo-pentamers have been built.
- Imidacloprid and thiacloprid neonicotinoids were docked in the various interfaces.
- The 3D structures of the complexes have been refined through MD simulations.
- Neonicotinoids have better affinities for cockroach than for honeybee α6 nAChRs.
- The better affinity is mainly due to multiple van der Waals interactions.