Collective and Coordinated Conformational Changes Determine Agonism or Antagonism at the Human Trace Amine-Associated Receptor 1

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dc.contributor.authorRobles, Agustin I.
dc.contributor.authorDinamarca-Villarroel, Luis
dc.contributor.authorTorres, Gonzalo E.
dc.contributor.authorFierro, Angelica
dc.date.accessioned2025-01-20T17:24:59Z
dc.date.available2025-01-20T17:24:59Z
dc.date.issued2023
dc.description.abstractThe human trace amine-associated receptor (hTAAR1), a G protein-coupled receptor, has been postulated as a new target in the treatment of neuropsychiatric conditions. The mechanism associated with activation or inactivation by agonists or antagonists in hTAAR1 and other GPCRs has not yet been fully elucidated. In this study, we combined computational methods including homology modeling, docking, and molecular dynamic simulations to reveal novel conformational changes associated with agonist and antagonist interactions in hTAAR1. Our findings suggest a differential cascade of coordinated movements based on the presence of either an agonist or antagonist and primarily involving the second extracellular loop, transmembrane domain 5, and the third intracellular domains of hTAAR1. Our study provides an opportunity to predict the effects on new ligands with agonistic or antagonistic activity at hTAAR1 based on the reported conformational changes.
dc.fuente.origenWOS
dc.identifier.doi10.1021/acsomega.3c06315
dc.identifier.issn2470-1343
dc.identifier.urihttps://doi.org/10.1021/acsomega.3c06315
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/91529
dc.identifier.wosidWOS:001096854500001
dc.issue.numero45
dc.language.isoen
dc.pagina.final43059
dc.pagina.inicio43051
dc.revistaAcs omega
dc.rightsacceso restringido
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleCollective and Coordinated Conformational Changes Determine Agonism or Antagonism at the Human Trace Amine-Associated Receptor 1
dc.typeartículo
dc.volumen8
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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