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dc.contributor.authorPadilha, Elias C. [UNESP]
dc.contributor.authorSerafim, Rodolfo B.
dc.contributor.authorSarmiento, Deisy Y. R.
dc.contributor.authorSantos, Cesar F.
dc.contributor.authorSantos, Cleydson B. R.
dc.contributor.authorSilva, Carlos H. T. P.
dc.date.accessioned2018-11-26T17:06:25Z
dc.date.available2018-11-26T17:06:25Z
dc.date.issued2016-09-01
dc.identifierhttp://dx.doi.org/10.5935/0103-5053.20160043
dc.identifier.citationJournal Of The Brazilian Chemical Society. Sao Paulo: Soc Brasileira Quimica, v. 27, n. 9, p. 1636-1647, 2016.
dc.identifier.issn0103-5053
dc.identifier.urihttp://hdl.handle.net/11449/161982
dc.description.abstractThe peroxisome proliferator-activated receptor gamma (PPAR gamma) is a nuclear receptor that acts as a transcription factor, regulating glucose, lipid and inflammation signaling and it is exploited in type 2 diabetes treatment. However, the selective activation of this PPAR subtype has been linked to important adverse effects which can be mitigated through concomitant activation of PPAR alpha and PPAR delta. In this study, we proposed new PPAR gamma agonists using PharmaGist Server for pharmacophore prediction, the molecular docking was performed by GOLD (genetic optimization for ligand docking) v2.2, AutoDock 4.2 and AutoDock Vina 1.1 and QikProp v4.0 and Derek for absorption, distribution, metabolism, excretion and toxicity (ADMET) assessment. One molecule showed high predicted affinity to PPAR gamma and favorable pharmacokinetic and toxicity properties. It was then evaluated against PPAR alpha and PPAR delta and showed greater affinity to these receptors than the controls. Therefore this molecule is a promising drug lead for the development of derivatives and for the treatment of metabolic syndrome with the benefits of a PPAR pan activation.en
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.format.extent1636-1647
dc.language.isoeng
dc.publisherSoc Brasileira Quimica
dc.relation.ispartofJournal Of The Brazilian Chemical Society
dc.sourceWeb of Science
dc.subjecttype 2 diabetes
dc.subjectPPAR pan agonist
dc.subjectmolecular modeling
dc.subjectADMET prediction
dc.titleNew PPAR alpha/gamma/delta Optimal Activator Rationally Designed by Computational Methodsen
dc.typeArtigo
dcterms.rightsHolderSoc Brasileira Quimica
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniv Fed Amapa
dc.description.affiliationUniv Estadual Paulista, Dept Principios Ativos Nat & Toxicol, Fac Ciencias Farmaceut, Rodovia Araraquara Jau Km 1, BR-14801902 Araraquara, SP, Brazil
dc.description.affiliationUniv Sao Paulo, Fac Ciencias Farmaceut Ribeirao Preto, Dept Ciencias Farmaceut, Av Prof Cafe, BR-14040903 Ribeirao Preto, SP, Brazil
dc.description.affiliationUniv Sao Paulo, Fac Med Ribeirao Preto, Dept Biol Celular & Mol & Bioagentes Patogen, Av Bandeirantes 3900, BR-14049900 Ribeirao Preto, SP, Brazil
dc.description.affiliationUniv Sao Paulo, Fac Med Ribeirao Preto, Dept Bioquim & Imunol, Av Bandeirantes 3900, BR-14049900 Ribeirao Preto, SP, Brazil
dc.description.affiliationUniv Fed Amapa, Dept Ciencias Biol, Lab Modelagem & Quim Computat, Rod Juscelino Kubitschek,Km 02,Jardim Marco Zero, BR-68902280 Macapa, AP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Dept Principios Ativos Nat & Toxicol, Fac Ciencias Farmaceut, Rodovia Araraquara Jau Km 1, BR-14801902 Araraquara, SP, Brazil
dc.identifier.doi10.5935/0103-5053.20160043
dc.identifier.scieloS0103-50532016000901636
dc.identifier.wosWOS:000384585800014
dc.rights.accessRightsAcesso aberto
dc.identifier.fileS0103-50532016000901636.pdf
dc.relation.ispartofsjr0,357
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