Document Detail


Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione.
MedLine Citation:
PMID:  21894564     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
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.
Authors:
Carlos F Lagos; Raul Araya-Secchi; Pablo Thomas; Tomás Pérez-Acle; Ricardo A Tapia; Cristian O Salas
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2011-09-06
Journal Detail:
Title:  Journal of molecular modeling     Volume:  18     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 May 
Date Detail:
Created Date:  2012-05-01     Completed Date:  2012-08-27     Revised Date:  2013-03-15    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  Germany    
Other Details:
Languages:  eng     Pagination:  2055-64     Citation Subset:  IM    
Affiliation:
Departamento de Farmacia, Facultad de Quimica, P. Universidad Catolica de Chile, Macul-Santiago, Chile.
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MeSH Terms
Descriptor/Qualifier:
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:
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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