| Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione. | |
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MedLine Citation:
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PMID: 21894564 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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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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Authors:
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Carlos F Lagos; Raul Araya-Secchi; Pablo Thomas; Tomás Pérez-Acle; Ricardo A Tapia; Cristian O Salas |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2011-09-06 |
Journal Detail:
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Title: Journal of molecular modeling Volume: 18 ISSN: 0948-5023 ISO Abbreviation: J Mol Model Publication Date: 2012 May |
Date Detail:
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Created Date: 2012-05-01 Completed Date: 2012-08-27 Revised Date: 2013-03-15 |
Medline Journal Info:
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Nlm Unique ID: 9806569 Medline TA: J Mol Model Country: Germany |
Other Details:
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Languages: eng Pagination: 2055-64 Citation Subset: IM |
Affiliation:
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Departamento de Farmacia, Facultad de Quimica, P. Universidad Catolica de Chile, Macul-Santiago, Chile. |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Amino Acid Sequence Binding Sites Drug Design Glutamate-Cysteine Ligase / chemistry* Glutathione / chemistry* Kinetics Molecular Dynamics Simulation Molecular Sequence Data Protein Binding Protozoan Proteins / chemistry* Saccharomyces cerevisiae / chemistry, enzymology Saccharomyces cerevisiae Proteins / chemistry* Structural Homology, Protein Thermodynamics Trypanocidal Agents / chemistry Trypanosoma cruzi / chemistry*, enzymology |
| Chemical | |
Reg. No./Substance:
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0/Protozoan Proteins; 0/Saccharomyces cerevisiae Proteins; 0/Trypanocidal Agents; 70-18-8/Glutathione; EC 6.3.2.2/Glutamate-Cysteine Ligase |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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