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Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor

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Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor

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dc.contributor.author Parravicini, Oscar es_ES
dc.contributor.author Bogado, M. Lucrecia es_ES
dc.contributor.author Rojas, Sebastián es_ES
dc.contributor.author Angelina, Emilio L. es_ES
dc.contributor.author Andujar, Sebastián A. es_ES
dc.contributor.author Gutierrez, Lucas J. es_ES
dc.contributor.author Cabedo Escrig, Nuria es_ES
dc.contributor.author López-Gresa, María Pilar es_ES
dc.contributor.author Sanz, M. Jesús es_ES
dc.contributor.author Cortes, Diego es_ES
dc.contributor.author Enriz, Ricardo D. es_ES
dc.date.accessioned 2020-07-22T03:31:33Z
dc.date.available 2020-07-22T03:31:33Z
dc.date.issued 2017-09 es_ES
dc.identifier.issn 0948-5023 es_ES
dc.identifier.uri http://hdl.handle.net/10251/148456
dc.description.abstract [EN] 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. es_ES
dc.description.sponsorship This work was supported by Universidad Nacional de San Luis (UNSL) and CONICET grants 2-1214 and PIP444, respectively. E.L.A, L.J.G, S.A.A and R.D.E are staff members of the National Scientific and Technical Research Council - Argentina ( CONICET, Argentina). es_ES
dc.language Inglés es_ES
dc.publisher Springer-Verlag es_ES
dc.relation.ispartof Journal of Molecular Modeling es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject THIQs functionalized with carbamates es_ES
dc.subject Selective ligands of D2DR es_ES
dc.subject Molecular modeling es_ES
dc.subject QTAIM analysis es_ES
dc.subject.classification BIOQUIMICA Y BIOLOGIA MOLECULAR es_ES
dc.title Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor es_ES
dc.type Artículo es_ES
dc.type Comunicación en congreso es_ES
dc.identifier.doi 10.1007/s00894-017-3441-6 es_ES
dc.relation.projectID info:eu-repo/grantAgreement/CONICET//2-1214/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/CONICET//PIP 444/ es_ES
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Agroforestal Mediterráneo - Institut Agroforestal Mediterrani es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Biotecnología - Departament de Biotecnologia es_ES
dc.description.bibliographicCitation Parravicini, O.; Bogado, ML.; Rojas, S.; Angelina, EL.; Andujar, SA.; Gutierrez, LJ.; Cabedo Escrig, N.... (2017). Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor. Journal of Molecular Modeling. 23(9):1-14. https://doi.org/10.1007/s00894-017-3441-6 es_ES
dc.description.accrualMethod S es_ES
dc.relation.conferencename 2nd Congress of Theoretical Chemists of Latin Expression (QUITEL 2016) es_ES
dc.relation.conferencedate Noviembre 20-25,2016 es_ES
dc.relation.conferenceplace Montevideo, Uruguay es_ES
dc.relation.publisherversion https://doi.org/10.1007/s00894-017-3441-6 es_ES
dc.description.upvformatpinicio 1 es_ES
dc.description.upvformatpfin 14 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 23 es_ES
dc.description.issue 9 es_ES
dc.identifier.pmid 28866777 es_ES
dc.relation.pasarela S\342934 es_ES
dc.contributor.funder Universidad Nacional de San Luis, Argentina es_ES
dc.contributor.funder Consejo Nacional de Investigaciones Científicas y Técnicas, Argentina es_ES
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