2D-QSAR and 3D-QSAR/CoMSIA studies on a series of (R)-2-((2-(1H-Indol-2-yl)ethyl)amino)-1-phenylethan-1-ol with human β3-adrenergic activity

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dc.contributor.authorApablaza, G.
dc.contributor.authorMontoya, L.
dc.contributor.authorMorales-Verdejo, C.
dc.contributor.authorMellado, M.
dc.contributor.authorCuellar, M.
dc.contributor.authorLagos, C.F.
dc.contributor.authorSoto-Delgado, J.
dc.contributor.authorChung, H.
dc.contributor.authorPessoa-Mahana, C.D.
dc.contributor.authorMella, J.
dc.date.accessioned2017-09-15T17:05:14Z
dc.date.available2017-09-15T17:05:14Z
dc.date.issued2017-03
dc.descriptionIndexación: Web of Science; Scopus.es_CL
dc.description.abstractThe beta(3) adrenergic receptor is raising as an important drug target for the treatment of pathologies such as diabetes, obesity, depression, and cardiac diseases among others. Several attempts to obtain selective and high affinity ligands have been made. Currently, Mirabegron is the only available drug on the market that targets this receptor approved for the treatment of overactive bladder. However, the FDA (Food and Drug Administration) in USA and the MHRA (Medicines and Healthcare products Regulatory Agency) in UK have made reports of potentially life-threatening side effects associated with the administration of Mirabegron, casting doubts on the continuity of this compound. Therefore, it is of utmost importance to gather information for the rational design and synthesis of new beta(3) adrenergic ligands. Herein, we present the first combined 2D-QSAR (two-dimensional Quantitative Structure-Activity Relationship) and 3D-QSAR/CoMSIA (three-dimensional Quantitative Structure-Activity Relationship/Comparative Molecular Similarity Index Analysis) study on a series of potent (3) adrenergic agonists of indole-alkylamine structure. We found a series of changes that can be made in the steric, hydrogen-bond donor and acceptor, lipophilicity and molar refractivity properties of the compounds to generate new promising molecules. Finally, based on our analysis, a summary and a regiospecific description of the requirements for improving beta(3) adrenergic activity is given.es_CL
dc.description.urihttp://www.mdpi.com/1420-3049/22/3/404
dc.identifier.citationMolecules 2017, 22(3), 404es_CL
dc.identifier.issn1420-3049
dc.identifier.otherdoi:10.3390/molecules22030404
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/4255
dc.language.isoenes_CL
dc.publisherMDPIes_CL
dc.subjectQSARes_CL
dc.subjectCoMSIAes_CL
dc.subjectBeta-3 adrenergic receptores_CL
dc.subjectDiabeteses_CL
dc.subjectObesityes_CL
dc.subjectMirabegrones_CL
dc.subjectVibegrones_CL
dc.subjectIndolees_CL
dc.title2D-QSAR and 3D-QSAR/CoMSIA studies on a series of (R)-2-((2-(1H-Indol-2-yl)ethyl)amino)-1-phenylethan-1-ol with human β3-adrenergic activityes_CL
dc.typeArtículoes_CL
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