3D-QSAR/CoMFA-Based Structure-Affinity/Selectivity Relationships of Aminoalkylindoles in the Cannabinoid CB1 and CB2 Receptors

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dc.contributor.authorMella-Raipan, Jaime
dc.contributor.authorHernandez-Pino, Santiago
dc.contributor.authorMorales-Verdejo, Cesar
dc.contributor.authorPessoa-Mahana, David
dc.date.accessioned2025-01-23T21:48:02Z
dc.date.available2025-01-23T21:48:02Z
dc.date.issued2014
dc.description.abstractA 3D-QSAR (CoMFA) study was performed in an extensive series of aminoalkylindoles derivatives with affinity for the cannabinoid receptors CB1 and CB2. The aim of the present work was to obtain structure-activity relationships of the aminoalkylindole family in order to explain the affinity and selectivity of the molecules for these receptors. Major differences in both, steric and electrostatic fields were found in the CB1 and CB2 CoMFA models. The steric field accounts for the principal contribution to biological activity. These results provide a foundation for the future development of new heterocyclic compounds with high affinity and selectivity for the cannabinoid receptors with applications in several pathological conditions such as pain treatment, cancer, obesity and immune disorders, among others.
dc.description.funderChilean National Science and Technology Research Fund FONDECYT
dc.fuente.origenWOS
dc.identifier.doi10.3390/molecules19032842
dc.identifier.issn1420-3049
dc.identifier.urihttps://doi.org/10.3390/molecules19032842
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/101751
dc.identifier.wosidWOS:000335826800009
dc.issue.numero3
dc.language.isoen
dc.pagina.final2861
dc.pagina.inicio2842
dc.revistaMolecules
dc.rightsacceso restringido
dc.subjectcannabinoid
dc.subjectCB1/CB2
dc.subjectaminoalkylindole
dc.subjectmolecular modelling
dc.subject3D-QSAR
dc.subjectComparative Molecular Field Analysis (CoMFA)
dc.subjectsimulated annealing
dc.subjectstructure-activity relationships
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.title3D-QSAR/CoMFA-Based Structure-Affinity/Selectivity Relationships of Aminoalkylindoles in the Cannabinoid CB1 and CB2 Receptors
dc.typeartículo
dc.volumen19
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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