title: Homology modelling of the Apis mellifera nicotinic acetylcholine receptor (nAChR) and docking of imidacloprid and fipronil insecticides and their metabolites.
abstract: Five homology models for honeybee (Apis mellifera) nicotinic acetylcholine receptor (nAChR) alpha1/beta1, alpha3/beta2, alpha4/beta2, alpha6/beta2 and alpha9/alpha9 subtypes were built from the Torpedo marmorata nAChR X-ray structure. Then, imidacloprid, fipronil and their metabolites were docked into the ligand binding domain (LBD) of these receptors and the corresponding scoring functions were calculated. The binding modes of the docked compounds were carefully analysed. Finally, multivariate analyses were used for deriving structure-activity relationships based on hydrogen bond number and scoring functions between the insecticides and the nAChR models.
authors.affiliation: CNRS UMR 5255 ISM-LPTC, Universite Bordeaux 1, Talence Cedex, France.
authors.forename: A
authors.initials: A
authors.lastname: Rocher
authors.forename: N
authors.initials: N
authors.lastname: Marchand-Geneste
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D001516:Bees; D001665:Binding Sites; D018678:Cholinergic Agents / Q000737:chemistry / Q000378:metabolism; D007093:Imidazoles / Q000737:chemistry / Q000378:metabolism*; D007313:Insecta; D007306:Insecticides / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D008969:Molecular Sequence Data; D000073943:Neonicotinoids; D009574:Nitro Compounds / Q000737:chemistry / Q000378:metabolism*; D011487:Protein Conformation; D011720:Pyrazoles / Q000737:chemistry / Q000378:metabolism*; D011978:Receptors, Nicotinic / Q000737:chemistry / Q000378:metabolism*; D016415:Sequence Alignment; D013045:Species Specificity
chemical_list: D018678:Cholinergic Agents; D007093:Imidazoles; D007306:Insecticides; D000073943:Neonicotinoids; D009574:Nitro Compounds; D011720:Pyrazoles; D011978:Receptors, Nicotinic; C082359:imidacloprid; C082360:fipronil