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dc.contributor.CRUESPUNIVERSIDADE DE ESTADUAL DE CAMPINASpt_BR;;; skaf@iqm.unicamp.brpt_BR
dc.titleCharmm Force Field Parameterization Of Peroxisome Proliferator-activated Receptor Gamma Ligandsen
dc.contributor.authorMelina; Souzapt_BR
dc.contributor.authorPaulo C. T.; Riccipt_BR
dc.contributor.authorClarisse G.; Skafpt_BR
dc.contributor.authorMunir S.pt_BR
unicamp.authorSkaf, Munir S.] Univ Campinas UNICAMP, Inst Chem, POB 6154, BR-13082864 Campinas, SP, Brazilpt_BR[Mottin, Melinapt_BR, Paulo C. T.pt_BR, Clarisse G.pt_BR[Mottin, Melina] Univ Fed Goias, Fac Pharm, BR-74605170 Goiania, Go, Brazilpt_BR[Souza, Paulo C. T.] Univ Groningen, Fac Math & Nat Sci, NL-9747 AG Groningen, Netherlandspt_BR[Ricci, Clarisse G.] Univ Calif San Diego, Dept Pharmacol, La Jolla, CA 92093 USApt_BR
dc.subjectPpar Gamma Ligandsen
dc.subjectNuclear Receptoren
dc.subjectCharmm Parametersen
dc.subjectMolecular Dynamicsen
dc.description.abstractThe peroxisome proliferator-activated receptor gamma (PPAR gamma) ligands are important therapeutic drugs for the treatment of type 2 diabetes, obesity and cardiovascular diseases. In particular, partial agonists and non-agonists are interesting targets to reduce glucose levels, presenting few side effects in comparison to full agonists. In this work, we present a set of CHARMM-based parameters of a molecular mechanics force field for two PPAR gamma ligands, GQ16 and SR1664. GQ16 belongs to the thiazolidinedione class of drugs and it is a PPAR gamma partial agonist that has been shown to promote the "browning" of white adipose tissue. SR1664 is the precursor of the PPAR gamma non-agonist class of ligands that activates PPAR gamma in a non-classical manner. Here, we use quantum chemical calculations consistent with the CHARMM protocol to obtain bonded and non-bonded parameters, including partial atomic charges and effective torsion potentials for both molecules. The newly parameterized models were evaluated by examining the behavior of GQ16 and SR1664 free in water and bound to the ligand binding pocket of PPAR gamma using molecular dynamics simulations. The potential parameters derived here are readily transferable to a variety of pharmaceutical compounds and similar PPAR gamma ligands.en
dc.relation.ispartofInternational Journal of Molecular Sciencespt_BR
dc.publisherMDPI AGpt_BR
dc.identifier.citationInternational Journal Of Molecular Sciences. Mdpi Ag, v. 18, p. , 2017.pt_BR
dc.description.sponsorshipSao Paulo Research Foundation FAPESP [2013/08293-7, 2011/22735-7, 2012/24750-6]pt_BR
dc.description.sponsorship1Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.provenanceMade available in DSpace on 2017-11-13T13:23:03Z (GMT). No. of bitstreams: 1 000393030600015.pdf: 4069559 bytes, checksum: e35a73326ffe3243e91bfbd840c15a96 (MD5) Previous issue date: 2017en
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