dc.creator | Andujar, Sebastian Antonio | |
dc.creator | Suvire, Fernando | |
dc.creator | Berenger, Inmaculada | |
dc.creator | Cabedo, Nuria | |
dc.creator | Marín, Paloma | |
dc.creator | Moreno, Laura | |
dc.creator | Ivorra, María Dolores | |
dc.creator | Cortes, Diego | |
dc.creator | Enriz, Ricardo Daniel | |
dc.date.accessioned | 2017-03-31T19:19:24Z | |
dc.date.accessioned | 2018-11-06T14:56:21Z | |
dc.date.available | 2017-03-31T19:19:24Z | |
dc.date.available | 2018-11-06T14:56:21Z | |
dc.date.created | 2017-03-31T19:19:24Z | |
dc.date.issued | 2012-02 | |
dc.identifier | 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 | |
dc.identifier | 1610-2940 | |
dc.identifier | http://hdl.handle.net/11336/14631 | |
dc.identifier | 0948-5023 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1891878 | |
dc.description.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. | |
dc.language | eng | |
dc.publisher | Springer Verlag Berlín | |
dc.relation | info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-011-1061-0 | |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s00894-011-1061-0 | |
dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | |
dc.rights | info:eu-repo/semantics/restrictedAccess | |
dc.subject | 1-Benzyl-THIQ | |
dc.subject | Halogenated-1-benzyl-THIQ | |
dc.subject | D2-dopamine receptor | |
dc.subject | Structure-activity relationship | |
dc.subject | Molecular dynamic simulation | |
dc.subject | Ab initio and DFT calculation | |
dc.title | Tetrahydroisoquinolines acting as dopaminergic ligands: a molecular modeling study using MD simulations and QM calculations | |
dc.type | Artículos de revistas | |
dc.type | Artículos de revistas | |
dc.type | Artículos de revistas | |