Artículo
Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
Parravicini, Oscar
; Bogado, María Lucrecia
; Rojas, Sebastian
; Angelina, Emilio Luis
; Andujar, Sebastian Antonio
; Gutierrez, Lucas Joel
; Cabedo, Nuria; Sanz, M. Jesús; López Gresa, M. Pilar; Cortes, Diego; Enriz, Ricardo Daniel
Fecha de publicación:
09/2017
Editorial:
Springer
Revista:
Journal of Molecular Modeling
ISSN:
1610-2940
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
A series of tetrahydroisoquinolines functionalized with carbamates is reported here as highly selective ligands on the dopamine D2 receptor. These compounds were selected by means of a molecular modeling study. The studies were carried out in three stages: first an exploratory study was carried out using combined docking techniques and molecular dynamics simulations. According to these results, the bioassays were performed; these experimental studies corroborated the results obtained by molecular modeling. In the last stage of our study, a QTAIM analysis was performed in order to determine the main molecular interactions that stabilize the different ligand-receptor complexes. Our results show that the adequate use of combined simple techniques is a very useful tool to predict the potential affinity of new ligands at dopamine D1 and D2 receptors. In turn the QTAIM studies show that they are very useful to evaluate in detail the molecular interactions that stabilize the different ligand-receptor complexes; such information is crucial for the design of new ligands.
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Articulos(IMIBIO-SL)
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Citación
Parravicini, Oscar; Bogado, María Lucrecia; Rojas, Sebastian; Angelina, Emilio Luis; Andujar, Sebastian Antonio; et al.; Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor; Springer; Journal of Molecular Modeling; 23; 9; 9-2017
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