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, Gastón
dc.contributor.authorMontoya, Luisa
dc.contributor.authorMorales-Verdejo, Cesar
dc.contributor.authorMellado, Marco
dc.contributor.authorCuellar, Mauricio
dc.contributor.authorLagos, Carlos F.
dc.contributor.authorSoto-Delgado, Jorge
dc.contributor.authorChung, Hery
dc.contributor.authorPessoa-Mahana, Carlos David
dc.contributor.authorMella, Jaime
dc.date.accessioned2024-06-28T15:57:36Z
dc.date.available2024-06-28T15:57:36Z
dc.date.issued2017-03
dc.descriptionIndexación: Scopus
dc.description.abstractThe β3 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 β3 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 β3 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 β3 adrenergic activity is given. © 2017 by the authors.
dc.description.urihttps://www.mdpi.com/1420-3049/22/3/404
dc.identifier.citationMolecules Volume 22, Issue 3March 2017 Article number 404
dc.identifier.doi10.3390/molecules22030404
dc.identifier.issn1420-3049
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/58055
dc.language.isoen
dc.publisherMDPI AG
dc.rights.licenseATRIBUCIÓN 4.0 INTERNACIONAL CC BY 4.0 Deed
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectBeta-3 adrenergic receptor
dc.subjectCoMSIA
dc.subjectDiabetes
dc.subjectIndole
dc.subjectMirabegron
dc.subjectObesity
dc.subjectQSAR
dc.subjectVibegron
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 activity
dc.typeArtículo
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