Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 19, Issue 1, Pages 251-254Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2008.10.094
Keywords
Nicotinic acetylcholine receptors; Nicotine; Acetylcholine; alpha-Conotoxin RgIA; Molecular dynamics
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Funding
- DI [2006 INI 06/03-2]
- ICM [P99-031-F]
- DAAD
- CONICYT (Chile)
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This study reports the comparative molecular modeling, docking and dynamic simulations of human alpha 9 alpha 10 nicotinic acetylcholine receptors complexed with acetylcholine, nicotine and alpha-conotoxin RgIA, using as templates the crystal structures of Aplysia californica and Lymnaea stagnalis acetylcholine binding proteins. The molecular dynamics simulations showed that Arg112 in the complementary alpha 10(-) subunit, is a determinant for recognition in the site that binds small ligands. However, Glu195 in the principal alpha 9(+), and Asp114 in the complementary alpha 10(-) subunit, might confer the potency and selectivity to alpha-conotoxin RgIA when interacting with Arg7 and Arg9 of this ligand. (C) 2008 Elsevier Ltd. All rights reserved.
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