eprintid: 21833
rev_number: 11
eprint_status: archive
userid: 14001
dir: disk0/00/02/18/33
datestamp: 2009-12-19 16:04:27
lastmod: 2018-05-02 08:55:17
status_changed: 2009-12-19 16:04:27
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Bertelli, M.
creators_name: El-Bastawissy, E.
creators_name: Knaggs, M.H.
creators_name: Barrett, M.P.
creators_name: Hanau, S.
creators_name: Gilbert, I.H.
creators_orcid: 0000-0001-9447-3519
title: Selective inhibition of 6-phosphogluconate dehydrogenase from Trypanosoma brucei
ispublished: pub
divisions: 20000000
divisions: 25300000
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.
date: 2001
date_type: published
id_number: 10.1023/A:1011196508214
uniqueid: glaseprints:2001-21833
thomson_ut: 168535900005
scopus_impact: 12
scopus_cluster: 2-s2.0-0035014134
scopus_datestamp: 2013-10-25 20:20:51
wos_impact: 11
wos_cluster: WOS:000168535900005
wos_datestamp: 2013-10-24 21:35:35
full_text_status: none
publication: Journal of Computer-Aided Molecular Design
volume: 15
number: 5
pagerange: 465-475
refereed: TRUE
issn: 0920-654X
hoa_compliant: 304
hoa_date_pub: 2001
hoa_exclude: FALSE
citation:    Bertelli, M., El-Bastawissy, E., Knaggs, M.H., Barrett, M.P. <http://eprints.gla.ac.uk/view/author/10226.html>  <http://orcid.org/0000-0001-9447-3519>, Hanau, S. and Gilbert, I.H.  (2001)  Selective inhibition of 6-phosphogluconate dehydrogenase from Trypanosoma brucei.   Journal of Computer-Aided Molecular Design <https://eprints.gla.ac.uk/view/journal_volume/Journal_of_Computer-Aided_Molecular_Design.html>, 15(5),  pp. 465-475.   (doi: 10.1023/A:1011196508214 <https://doi.org/10.1023/A:1011196508214>)