Selective inhibition of 6-phosphogluconate dehydrogenase from Trypanosoma brucei

Massimo Bertelli; Eman El-Bastawissy; Michael H  Knaggs; Michael P  Barrett; Stefania  Hanau; Ian H  Gilbert

doi:10.1023/A:1011196508214

Selective inhibition of 6-phosphogluconate dehydrogenase from Trypanosoma brucei

Massimo Bertelli, Eman El-Bastawissy, Michael H Knaggs, Michael P Barrett, Stefania Hanau, Ian H Gilbert

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16 Citations (Scopus)

Abstract

A number of triphenylmethane derivatives have been screened against 6-phosphogluconate dehydrogenase from Trypanosoma brucei and sheep liver. Some of these compounds show good inhibition of the enzymes and also selectivity towards the parasite enzyme. Modelling was undertaken to dock the compounds into the active sites of both enzymes. Using a combination of DOCK 3.5 and FLEXIDOCK a correlation was obtained between docking score and both activity for the enzymes and selectivity. Visualisation of the docked structures of the inhibitors in the active sites of the enzymes yielded a possible explanation of the selectivity for the parasite enzyme.

Original language	English
Pages (from-to)	465-475
Number of pages	11
Journal	Journal of Computer-Aided Molecular Design
Volume	15
Issue number	5
DOIs	https://doi.org/10.1023/A:1011196508214
Publication status	Published - May 2001

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title = "Selective inhibition of 6-phosphogluconate dehydrogenase from Trypanosoma brucei",

abstract = "A number of triphenylmethane derivatives have been screened against 6-phosphogluconate dehydrogenase from Trypanosoma brucei and sheep liver. Some of these compounds show good inhibition of the enzymes and also selectivity towards the parasite enzyme. Modelling was undertaken to dock the compounds into the active sites of both enzymes. Using a combination of DOCK 3.5 and FLEXIDOCK a correlation was obtained between docking score and both activity for the enzymes and selectivity. Visualisation of the docked structures of the inhibitors in the active sites of the enzymes yielded a possible explanation of the selectivity for the parasite enzyme.",

author = "Massimo Bertelli and Eman El-Bastawissy and Knaggs, {Michael H} and Barrett, {Michael P} and Stefania Hanau and Gilbert, {Ian H}",

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AU - Bertelli, Massimo

AU - El-Bastawissy, Eman

AU - Knaggs, Michael H

AU - Barrett, Michael P

AU - Hanau, Stefania

AU - Gilbert, Ian H

PY - 2001/5

Y1 - 2001/5

N2 - A number of triphenylmethane derivatives have been screened against 6-phosphogluconate dehydrogenase from Trypanosoma brucei and sheep liver. Some of these compounds show good inhibition of the enzymes and also selectivity towards the parasite enzyme. Modelling was undertaken to dock the compounds into the active sites of both enzymes. Using a combination of DOCK 3.5 and FLEXIDOCK a correlation was obtained between docking score and both activity for the enzymes and selectivity. Visualisation of the docked structures of the inhibitors in the active sites of the enzymes yielded a possible explanation of the selectivity for the parasite enzyme.

AB - A number of triphenylmethane derivatives have been screened against 6-phosphogluconate dehydrogenase from Trypanosoma brucei and sheep liver. Some of these compounds show good inhibition of the enzymes and also selectivity towards the parasite enzyme. Modelling was undertaken to dock the compounds into the active sites of both enzymes. Using a combination of DOCK 3.5 and FLEXIDOCK a correlation was obtained between docking score and both activity for the enzymes and selectivity. Visualisation of the docked structures of the inhibitors in the active sites of the enzymes yielded a possible explanation of the selectivity for the parasite enzyme.

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DO - 10.1023/A:1011196508214

M3 - Article

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VL - 15

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EP - 475

JO - Journal of Computer-Aided Molecular Design

JF - Journal of Computer-Aided Molecular Design

IS - 5

ER -

Selective inhibition of 6-phosphogluconate dehydrogenase from Trypanosoma brucei

Abstract

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