Artículos de revistas
Tetrahydroisoquinolines acting as dopaminergic ligands: a molecular modeling study using MD simulations and QM calculations
Fecha
2012-02Registro en:
Andujar, Sebastian Antonio; Suvire, Fernando; Berenger, Inmaculada; Cabedo, Nuria; Marín, Paloma; et al.; Tetrahydroisoquinolines acting as dopaminergic ligands: a molecular modeling study using MD simulations and QM calculations; Springer Verlag Berlín; Journal Of Molecular Modeling; 18; 2; 2-2012; 419-431
1610-2940
0948-5023
Autor
Andujar, Sebastian Antonio
Suvire, Fernando
Berenger, Inmaculada
Cabedo, Nuria
Marín, Paloma
Moreno, Laura
Ivorra, María Dolores
Cortes, Diego
Enriz, Ricardo Daniel
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.