NDLI: Selectivity of Imidacloprid for fruit fly versus rat nicotinic acetylcholine receptors by molecular modeling

Content Provider	Springer Nature Link
Author	Liu, Gen Yan Ju, Xiu Lian Cheng, Jin
Copyright Year	2009
Abstract	For better understanding of the mechanisms of selective binding of the representative nicotinic acetylcholine receptor (nAChR) agonist neonicotinoid Imidacloprid (IMI), three-dimensional models of fruit fly α1β2 and rat α4β2 nAChRs were generated by homology modeling, using the crystal structure of the acetylcholine-binding protein (AChBP) of Lymnaea stagnalis and the nAChR of mus musculus as the templates, respectively. The conformational stability of the two models was studied by molecular dynamics (MD) and the quality of the models was confirmed. Especially, insecticide Imidacloprid was docked into the putative binding site of the fruit fly α1β2 and rat α4β2 nAChRs by Surflex-docking. The calculated docking energies were in agreement with the experimental data and the putative binding sites were also consistent with the results from labeling and mutagenesis experiments. Furthermore, the mechanisms of Imidacloprid selectively acting on fruit fly versus rat nAChRs were discussed.
Starting Page	993
Ending Page	1002
Page Count	10
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	16
Issue Number	5
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2009-10-29
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Fruit fly α1β2 nAChR Homology modeling Imidacroprid Molecular docking Rat α4β2 nAChR Computer Application in Life Sciences Life Sciences Health Informatics Molecular Medicine Biomedicine general Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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