NDLI: Receptor-Dependent 4D-QSAR Analysis of Peptidemimetic Inhibitors of Trypanosoma cruzi Trypanothione Reductase with Receptor-Based Alignment

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Receptor-Dependent 4D-QSAR Analysis of Peptidemimetic Inhibitors of Trypanosoma cruzi Trypanothione Reductase with Receptor-Based Alignment

Content Provider	Scilit
Author	Pita, Samuel Silva Da Rocha Albuquerque, Magaly Girão Rodrigues, Carlos Rangel Castro, Helena Carla Hopfinger, Anton J.
Copyright Year	2012
Description	Journal: Chemical Biology & Drug Design Receptor-dependent four-dimensional quantitative structure-activity relationship (RD-4D-QSAR) studies were applied on a series of 21 peptides reversible inhibitors of Trypanosoma cruzi trypanothione reductase (TR) (Amino Acids, 20, 2001, 145). The RD-4D-QSAR (J Chem Inform Comp Sci, 43, 2003, 1591) approach can evaluate multiple conformations from molecular dynamics simulation and several superposition structure alignments inside a box composed by unitary cubic cells. The descriptors are the occupancy frequency of the atoms types inside the grid cells. We could develop 3D-QSAR models that were highly predictive (q(2) above 0.71). The 3D-QSAR models can be visualized as a spatial map of atom types that are important on the comprehension of the ligand-enzyme interaction mechanism, pointing main pharmacophoric groups and TR subsites described in the literature. We were able also to identify some TR subsites for further development in the drug discovery process against tropical diseases not yet studied.
Related Links	http://onlinelibrary.wiley.com/doi/10.1111/j.1747-0285.2012.01338.x/pdf
Ending Page	748
Page Count	9
Starting Page	740
e-ISSN	17470285
DOI	10.1111/j.1747-0285.2012.01338.x
Journal	Chemical Biology & Drug Design
Issue Number	5
Volume Number	79
Language	English
Publisher	Wiley-Blackwell
Publisher Date	2012-02-20
Access Restriction	Open
Subject Keyword	Journal: Chemical Biology & Drug Design Medicinal Chemistry Chagas' Disease Molecular Modeling Receptor‐dependent Four‐dimensional Quantitative Structure–activity Relationship Three‐dimensional Quantitative Structure–activity Relationship Trypanothione Reductase
Content Type	Text
Resource Type	Article

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