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Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations.

Authors :
Andujar S
Suvire F
Berenguer I
Cabedo N
Marín P
Moreno L
Dolores Ivorra M
Cortes D
Enriz RD
Source :
Journal of molecular modeling [J Mol Model] 2012 Feb; Vol. 18 (2), pp. 419-31. Date of Electronic Publication: 2011 Apr 27.
Publication Year :
2012

Abstract

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.

Details

Language :
English
ISSN :
0948-5023
Volume :
18
Issue :
2
Database :
MEDLINE
Journal :
Journal of molecular modeling
Publication Type :
Academic Journal
Accession number :
21523539
Full Text :
https://doi.org/10.1007/s00894-011-1061-0