Development of a novel virtual screening cascade protocol to identify potential trypanothione reductase inhibitors (Q33419478)

26 July 2017

title

Development of a novel virtual screening cascade protocol to identify potential trypanothione reductase inhibitors (English)

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26 July 2017

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David S Wishart

8

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Alan Fairlamb

object named as

Alan H Fairlamb

7

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Deuan C Jones

3

object named as

Deuan C Jones

1 reference

26 July 2017

author name string

Rolando Perez-Pineiro

1

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26 July 2017

Asdrubal Burgos

2

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26 July 2017

Lena C Andrew

4

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26 July 2017

Hortensia Rodriguez

5

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26 July 2017

Margarita Suarez

6

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26 July 2017

language of work or name

English

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publication date

1 March 2009

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Journal of Medicinal Chemistry

26 July 2017

published in

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26 July 2017

volume

52

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26 July 2017

issue

6

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26 July 2017

page(s)

1670-1680

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A semiempirical free energy force field with charge-based desolvation

26 July 2017

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Antitrypanosomal, antileishmanial, and antimalarial activities of quaternary arylalkylammonium 2-amino-4-chlorophenyl phenyl sulfides, a new class of trypanothione reductase inhibitor, and of N-acyl derivatives of 2-amino-4-chlorophenyl phenyl sulfi

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Two interacting binding sites for quinacrine derivatives in the active site of trypanothione reductase: a template for drug design

21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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Use of an additional hydrophobic binding site, the Z site, in the rational drug design of a new class of stronger trypanothione reductase inhibitor, quaternary alkylammonium phenothiazines

21 June 2018

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21 June 2018

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A Simple Statistical Parameter for Use in Evaluation and Validation of High Throughput Screening Assays

21 June 2018

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Crystal structure of Trypanosoma cruzi trypanothione reductase in complex with trypanothione, and the structure-based discovery of new natural product inhibitors

21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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Trypanothione: a novel bis(glutathionyl)spermidine cofactor for glutathione reductase in trypanosomatids

21 June 2018

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21 June 2018

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21 June 2018

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31 October 2018

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Inhibitors of Trypanosoma cruzi trypanothione reductase revealed by virtual screening and parallel synthesis

31 October 2018

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31 October 2018

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31 October 2018

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Ellman's-reagent-mediated regeneration of trypanothione in situ: substrate-economical microplate and time-dependent inhibition assays for trypanothione reductase

31 October 2018

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The crystal structure of trypanothione reductase from the human pathogen Trypanosoma cruzi at 2.3 A resolution.

31 October 2018

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Charge is the major discriminating factor for glutathione reductase versus trypanothione reductase inhibitors

31 October 2018

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12 December 2020

Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening

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12 December 2020

Chemical database mining through entropy-based molecular similarity assessment of randomly generated structural fragment populations

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12 December 2020

Rational design of selective ligands for trypanothione reductase fromtrypanosoma cruzStructural effects on the inhibition by dibenzazepines based on imipramine

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12 December 2020

Novel alkylpolyaminoguanidines and alkylpolyaminobiguanides with potent antitrypanosomal activity

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12 December 2020

Inhibition of DNA helicases with DNA-competitive inhibitors

1 reference

12 December 2020

Crystal structure of the Trypanosoma cruzi trypanothione reductase.mepacrine complex

1 reference

12 December 2020

Similarity based docking

1 reference

12 December 2020

Inhibition of Trypanosoma cruzi trypanothione reductase by acridines: kinetic studies and structure-activity relationships

1 reference

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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1021/JM801306G

Identifiers

DOI

10.1021/JM801306G

1 reference

26 July 2017

1 reference

26 July 2017

1 reference