Molecular modeling of the alpha 9 alpha 10 nicotinic acetylcholine receptor subtype

Perez, EG.; CASSELS, BK; Zapata-Torres, G

Abstract

This study reports the comparative molecular modeling, docking and dynamic simulations of human a9a10 nicotinic acetylcholine receptors complexed with acetylcholine, nicotine and a-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 a10(-) subunit, is a determinant for recognition in the site that binds small ligands. However, Glu195 in the principal a9(+), and Asp114 in the complementary a10(-) subunit, might confer the potency and selectivity to a-conotoxin RgIA when interacting with Arg7 and Arg9 of this ligand. © 2008 Elsevier Ltd. All rights reserved.

Más información

Título según WOS: Molecular modeling of the alpha 9 alpha 10 nicotinic acetylcholine receptor subtype
Título según SCOPUS: Molecular modeling of the ?9?10 nicotinic acetylcholine receptor subtype
Título de la Revista: BIOORGANIC MEDICINAL CHEMISTRY LETTERS
Volumen: 19
Número: 1
Editorial: PERGAMON-ELSEVIER SCIENCE LTD
Fecha de publicación: 2009
Página de inicio: 251
Página final: 254
Idioma: English
DOI:

10.1016/j.bmcl.2008.10.094

Notas: ISI, SCOPUS