Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor

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...

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Autores principales:	Parravicini, Oscar, Bogado, María Lucrecia, Rojas, Sebastián, Angelina, Emilio Luis, Andujar, Sebastian Antonio, Gutierrez, Lucas Joel, Cabedo, Nuria, Sanz, María Jesús, López Gresa, María Pilar, Cortes, Diego, Enriz, Ricardo Daniel
Formato:	Artículo
Lenguaje:	Inglés
Publicado:	Springer 2025
Materias:	THIQs functionalized with carbamates Selective ligands of D2DR Molecular modeling QTAIM analysis
Acceso en línea:	http://repositorio.unne.edu.ar/handle/123456789/56472
Aporte de:	RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste

id	I48-R184-123456789-56472
record_format	dspace
spelling	I48-R184-123456789-564722025-03-11T14:36:21Z Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor Parravicini, Oscar Bogado, María Lucrecia Rojas, Sebastián Angelina, Emilio Luis Andujar, Sebastian Antonio Gutierrez, Lucas Joel Cabedo, Nuria Sanz, María Jesús López Gresa, María Pilar Cortes, Diego Enriz, Ricardo Daniel THIQs functionalized with carbamates Selective ligands of D2DR Molecular modeling QTAIM analysis 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 2025-03-07T12:07:49Z 2025-03-07T12:07:49Z 2017-09-02 Artículo Parravicini, Oscar, et al., 2017. Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor. Revista de Molecular Modeling. Berlín: Springer, vol. 23, no. 273, p. 272-273. E-ISSN 1610-2940. http://repositorio.unne.edu.ar/handle/123456789/56472 eng https://link.springer.com/article/10.1007/s00894-017-3441-6 openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf p. 272-273 application/pdf Springer Revista de Molecular Modeling, 2017, vol. 23, no. 273, p. 272-273.
institution	Universidad Nacional del Nordeste
institution_str	I-48
repository_str	R-184
collection	RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
language	Inglés
topic	THIQs functionalized with carbamates Selective ligands of D2DR Molecular modeling QTAIM analysis
spellingShingle	THIQs functionalized with carbamates Selective ligands of D2DR Molecular modeling QTAIM analysis Parravicini, Oscar Bogado, María Lucrecia Rojas, Sebastián Angelina, Emilio Luis Andujar, Sebastian Antonio Gutierrez, Lucas Joel Cabedo, Nuria Sanz, María Jesús López Gresa, María Pilar Cortes, Diego Enriz, Ricardo Daniel Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
topic_facet	THIQs functionalized with carbamates Selective ligands of D2DR Molecular modeling QTAIM analysis
description	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
format	Artículo
author	Parravicini, Oscar Bogado, María Lucrecia Rojas, Sebastián Angelina, Emilio Luis Andujar, Sebastian Antonio Gutierrez, Lucas Joel Cabedo, Nuria Sanz, María Jesús López Gresa, María Pilar Cortes, Diego Enriz, Ricardo Daniel
author_facet	Parravicini, Oscar Bogado, María Lucrecia Rojas, Sebastián Angelina, Emilio Luis Andujar, Sebastian Antonio Gutierrez, Lucas Joel Cabedo, Nuria Sanz, María Jesús López Gresa, María Pilar Cortes, Diego Enriz, Ricardo Daniel
author_sort	Parravicini, Oscar
title	Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
title_short	Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
title_full	Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
title_fullStr	Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
title_full_unstemmed	Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
title_sort	tetrahydroisoquinolines functionalized with carbamates as selective ligands of d2 dopamine receptor
publisher	Springer
publishDate	2025
url	http://repositorio.unne.edu.ar/handle/123456789/56472
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Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor

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