title: Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations.
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.
authors.affiliation: Departamento de Química, Universidad Nacional de San Luis, San Luis, Argentina.
authors.forename: Sebastián
authors.initials: S
authors.lastname: Andujar
authors.forename: Fernando
authors.initials: F
authors.lastname: Suvire
authors.forename: Inmaculada
authors.initials: I
authors.lastname: Berenguer
authors.forename: Nuria
authors.initials: N
authors.lastname: Cabedo
authors.forename: Paloma
authors.initials: P
authors.lastname: Marín
authors.forename: Laura
authors.initials: L
authors.lastname: Moreno
authors.forename: María
authors.initials: M
authors.lastname: Dolores Ivorra
authors.forename: Diego
authors.initials: D
authors.lastname: Cortes
authors.forename: Ricardo D
authors.initials: RD
authors.lastname: Enriz
mesh_terms: D006801:Humans; D008024:Ligands; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D017448:Receptors, Dopamine D2 / Q000737:chemistry* / Q000378:metabolism; D013329:Structure-Activity Relationship; D044005:Tetrahydroisoquinolines / Q000737:chemistry* / Q000378:metabolism
chemical_list: D008024:Ligands; D017448:Receptors, Dopamine D2; D044005:Tetrahydroisoquinolines