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Type: Artigo de periódico
Title: CHARMM Force Field Parameterization of Rosiglitazone
Author: Hansson, A
Souza, PCT
Silveira, RL
Martinez, L
Skaf, MS
Abstract: We develop a CHARMM-based interaction potential for rosiglitazone, a well-known selective ligand to the c isoform of the peroxisome proliferator-activated receptor (PPAR gamma) and widely marketed antidiabetic drug of the thiazolidinedione (TZD) class. We derive partial atomic charges and dihedral torsion potentials for seven rotations in the molecule, for which there are no analogs available in CHARMM. The potential model is validated by performing a series of molecular dynamics simulations of rosiglitazone in neat water and of a fully solvated rosiglitazone-PPAR gamma complex. The structural and dynamical behavior of the complex is analyzed in comparison with available experimental data. The potential parameters derived here are readily transferable to a variety of pharmaceutically important TZD compounds. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1346-1354, 2011
Subject: rosiglitazone
CHARMM parameterization
nuclear receptors
PPAR gamma
molecular dynamics
Country: EUA
Editor: Wiley-blackwell
Citation: International Journal Of Quantum Chemistry. Wiley-blackwell, v. 111, n. 41858, n. 1346, n. 1354, 2011.
Rights: fechado
Identifier DOI: 10.1002/qua.22638
Date Issue: 2011
Appears in Collections:Unicamp - Artigos e Outros Documentos

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