INVESTIGADORES
ENRIZ Ricardo Daniel
artículos
Título:
Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations
Autor/es:
SEBASTIAN ANDUJAR; FERNANDO SUVIRE; INMACULADA BERENGER; NURIA CABEDO; PALOMA MARIN; LAURA MORENO; MARIA DOLORES IBORRA; DIEGO CORTES; RICARDO DANIEL ENRIZ
Revista:
JOURNAL OF MOLECULAR MODELING - (Print)
Editorial:
SPRINGER
Referencias:
Lugar: Berlin; Año: 2011
ISSN:
1610-2940
Resumen:
A molecular modeling study on 16 1-benzyl
tetrahydroisoquinolines (BTHIQs) acting as dopaminergic
ligands was carried out. By combining molecular dynamics
simulations with ab initio and density functional theory
(DFT) calculations, a simple and generally applicable
procedure to evaluate the binding energies of BTHIQs
interacting with the human dopamine D2 receptor (D2 DR)
is reported here, providing a clear picture of the binding
interactions of BTHIQs from both structural and energetic
viewpoints. Molecular aspects of the binding interactions
between BTHIQs and the D2 DR are discussed in detail. A
significant correlation between binding energies obtained
from DFT calculations and experimental pKi values was
obtained, predicting the potential dopaminergic effect of
non-synthesized BTHIQs.