Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione

Carlos F. Lagos, Raul Araya-Secchi, Pablo Thomas, Tomás Pérez-Acle, Ricardo A. Tapia, Cristian O. Salas

Resultado de la investigación: Contribución a una revistaArtículo

1 Cita (Scopus)

Resumen

Trypanosoma cruzi glutamate cysteine ligase (TcGCL) is considered a potential drug target to develop novel antichagasic drugs. We have used a variety of computational methods to investigate the interactions between TcGCL with Glutathione (GSH). The three-dimensional structure of TcGCL was constructed by comparative modeling methods using the Saccharomyces cerevisiae glutamate cysteine ligase as template. Molecular dynamics simulations were used to validate the TcGCL model and to analyze the molecular interactions with GSH. Using RMSD clustering, the most prevalent GSH binding modes were identified paying attention to the residues involved in the molecular interactions. The GSH binding modes were used to propose pharmacophore models that can be exploited in further studies to identify novel antichagasic compounds.

Idioma originalInglés
Páginas (desde-hasta)2055-2064
Número de páginas10
PublicaciónJournal of Molecular Modeling
Volumen18
N.º5
DOI
EstadoPublicada - may 2012

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Informática aplicada
  • Teoría computacional y matemáticas
  • Catálisis
  • Química orgánica
  • Química inorgánica

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