Structure-activity relationships based on 3D-QSAR CoMFA/CoMSIA and design of aryloxypropanol-amine agonists with selectivity for the human β3-adrenergic receptor and anti-obesity and anti-diabetic profiles

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dc.contributor.authorLorca, M.
dc.contributor.authorMorales-Verdejo, C.
dc.contributor.authorVásquez-Velásquez, D.
dc.contributor.authorAndrades-Lagos, J.
dc.contributor.authorCampanini-Salinas, J.
dc.contributor.authorSoto-Delgado, J.
dc.contributor.authorRecabarren-Gajardo, G.
dc.contributor.authorMella, J.
dc.date.accessioned2019-05-29T14:51:29Z
dc.date.available2019-05-29T14:51:29Z
dc.date.issued2018
dc.descriptionIndexación: Scopus.es_ES
dc.descriptionAcknowledgments: This work was supported by FONDECYT No. 11130701. We would also like to thank fDoTr CthLeafbr efeora vthaeil afrbeilei tayvoafiltahbeilsitoyf towfa trheer seoqfutwireadret orecqaulciureladt etothcealAcuDla(thet ttph:e/ A/dDt c(lhatbt.pw:/e/dbstc.cloabm.w/seobfst.wcoamre/-stoofotlws aarned-tools and http://teqip.jdvu.ac.in/QSAR_Tools/). SDG. Conflicts of Interest: The authors declare no conflict of interest. Conflicts of Interest: The authors declare no conflict of interest.
dc.description.abstractThe wide tissue distribution of the adrenergic β3 receptor makes it a potential target for the treatment of multiple pathologies such as diabetes, obesity, depression, overactive bladder (OAB), and cancer. Currently, there is only one drug on the market, mirabegron, approved for the treatment of OAB. In the present study, we have carried out an extensive structure-activity relationship analysis of a series of 41 aryloxypropanolamine compounds based on three-dimensional quantitative structure-activity relationship (3D-QSAR) techniques. This is the first combined comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) study in a series of selective aryloxypropanolamines displaying anti-diabetes and anti-obesity pharmacological profiles. The best CoMFA and CoMSIA models presented values of r2 ncv = 0.993 and 0.984 and values of r2 test = 0.865 and 0.918, respectively. The results obtained were subjected to extensive external validation (q2, r2, r2 m, etc.) and a final series of compounds was designed and their biological activity was predicted (best pEC50 = 8.561). © 2018 by the authors.es_ES
dc.description.urihttps://www.mdpi.com/1420-3049/23/5/1191
dc.identifier.citationMolecules, 23(5), art. no. 1191.es_ES
dc.identifier.issn1420-3049
dc.identifier.otherDOI: 10.3390/molecules23051191
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/8959
dc.language.isoenes_ES
dc.publisherMDPI AGes_ES
dc.subject3D-QSARes_ES
dc.subjectAryloxypropanolamineses_ES
dc.subjectCoMFAes_ES
dc.subjectCoMSIAes_ES
dc.subjectDiabeteses_ES
dc.subjectMirabegrones_ES
dc.subjectObesityes_ES
dc.subjectOveractive bladderes_ES
dc.subjectVibegrones_ES
dc.subjectΒ3-adrenergic receptores_ES
dc.titleStructure-activity relationships based on 3D-QSAR CoMFA/CoMSIA and design of aryloxypropanol-amine agonists with selectivity for the human β3-adrenergic receptor and anti-obesity and anti-diabetic profileses_ES
dc.typeArtículoes_ES
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