Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations |
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Authors: | Sebastián Andujar Fernando Suvire Inmaculada Berenguer Nuria Cabedo Paloma Marín Laura Moreno María Dolores Ivorra Diego Cortes Ricardo D. Enriz |
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Affiliation: | (1) Departamento de Qu?mica, Universidad Nacional de San Luis, San Luis, Argentina;(2) IMIBIO-SL (CONICET), Chacabuco 915, 5700 San Luis, Argentina;(3) Departamento de Farmacolog?a, Facultad de Farmacia, Universidad de Valencia, 46100, Burjassot, Valencia, Spain; |
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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. |
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