Molecular modeling methods have been applied to construct three-dimensional models for dopaminergic ligand complexes with D2 and D4 receptor subtypes (D2DAR and D4DAR), using the bovine rhodopsin crystal structure as a template for the modeling study. Different dopaminergic ligands, in particular the N-n-propyl-substituted 3-aryl- and 3-cyclohexylpiperidines, were docked into the D2DAR and the D4DAR, to evaluate the agreement between theoretical and experimental results as regards their D2/D4 selectivity. The different position of an aromatic region in the two receptors might explain the structural basis of this biological property.

A theoretical study to investigate D2DAR/D4DAR selectivity: Receptor modeling and molecular docking of dopaminergic ligands

ORTORE, GABRIELLA MARIA PIA;TUCCINARDI, TIZIANO;BERTINI, SIMONE;MARTINELLI, ADRIANO
2006

Abstract

Molecular modeling methods have been applied to construct three-dimensional models for dopaminergic ligand complexes with D2 and D4 receptor subtypes (D2DAR and D4DAR), using the bovine rhodopsin crystal structure as a template for the modeling study. Different dopaminergic ligands, in particular the N-n-propyl-substituted 3-aryl- and 3-cyclohexylpiperidines, were docked into the D2DAR and the D4DAR, to evaluate the agreement between theoretical and experimental results as regards their D2/D4 selectivity. The different position of an aromatic region in the two receptors might explain the structural basis of this biological property.
Ortore, GABRIELLA MARIA PIA; Tuccinardi, Tiziano; Bertini, Simone; Martinelli, Adriano
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/181803
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