Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione.
J Mol Model
; 18(5): 2055-64, 2012 May.
Article
em En
| MEDLINE
| ID: mdl-21894564
ABSTRACT
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.
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Base de dados:
MEDLINE
Assunto principal:
Trypanosoma cruzi
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Proteínas de Protozoários
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Proteínas de Saccharomyces cerevisiae
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Glutamato-Cisteína Ligase
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Glutationa
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article