Selective inhibition of 6-phosphogluconate dehydrogenase from Trypanosoma brucei

Bertelli, M., El-Bastawissy, E., Knaggs, M.H., Barrett, M.P. , Hanau, S. and Gilbert, I.H. (2001) Selective inhibition of 6-phosphogluconate dehydrogenase from Trypanosoma brucei. Journal of Computer-Aided Molecular Design, 15(5), pp. 465-475. (doi:10.1023/A:1011196508214)

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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.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Barrett, Professor Michael
Authors: Bertelli, M., El-Bastawissy, E., Knaggs, M.H., Barrett, M.P., Hanau, S., and Gilbert, I.H.
College/School:College of Medical Veterinary and Life Sciences
College of Medical Veterinary and Life Sciences > Institute of Infection Immunity and Inflammation
Journal Name:Journal of Computer-Aided Molecular Design
ISSN:0920-654X

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