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J Mol Model. 2012 May;18(5):2055-64. doi: 10.1007/s00894-011-1224-z. Epub 2011 Sep 6.

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

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1
Departamento de Farmacia, Facultad de Quimica, P. Universidad Catolica de Chile, Macul-Santiago, Chile.

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.

PMID:
21894564
DOI:
10.1007/s00894-011-1224-z
[Indexed for MEDLINE]
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