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Design and synthesis of new hydroxyethylamines as inhibitors of D-alanyl-D-lactate ligase (VanA) and D-alanyl-D-alanine ligase (DdlB)

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Sova, Matej, Cadez, Gasper, Turk, Samo, Majce, Vita, Polanc, Slovenko, Batson, Sarah, Lloyd, Adrian, Roper, David I., Fishwick, Colin W. G. and Gobec, Stanislav (2009) Design and synthesis of new hydroxyethylamines as inhibitors of D-alanyl-D-lactate ligase (VanA) and D-alanyl-D-alanine ligase (DdlB). Bioorganic & Medicinal Chemistry Letters, Vol.19 (No.5). pp. 1376-1379. doi:10.1016/j.bmcl.2009.01.034 ISSN 0960-894X.

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Official URL: http://dx.doi.org/10.1016/j.bmcl.2009.01.034

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Abstract

The Van enzymes are ATP-dependant ligases responsible for resistance to vancomycin in Staphylococcus aureus and Enteroccoccus species. The de novo molecular design programme SPROUT was used in conjunction with the X-ray crystal structure of Enterococcus faecium D-alanyl-D-lactate ligase (VanA) to design new putative inhibitors based on a hydroxyethylamine template. The two best ranked structures were selected and efficient syntheses developed. The inhibitory activities of these molecules were determined on E. faecium VanA, and due to structural similarity and a common reaction mechanism, also on D-Ala-D-Ala ligase (DdlB) from Escherichia coli. The phosphate group attached to the hydroxyl moiety of the hydroxyethylamine isostere within these systems is essential for their inhibitory activity against both VanA and DdlB. (C) 2009 Elsevier Ltd. All rights reserved.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Life Sciences (2010- ) > Biological Sciences ( -2010)
Journal or Publication Title: Bioorganic & Medicinal Chemistry Letters
Publisher: Pergamon-Elsevier Science Ltd.
ISSN: 0960-894X
Official Date: 1 March 2009
Dates:
DateEvent
1 March 2009Published
Volume: Vol.19
Number: No.5
Number of Pages: 4
Page Range: pp. 1376-1379
DOI: 10.1016/j.bmcl.2009.01.034
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: European Union FP6 Integrated Project EUR-INTAFAR, Ministry of Higher Education, Science and Technology of the Republic of Slovenia
Grant number: LSHM-CT-2004-512138

Data sourced from Thomson Reuters' Web of Knowledge

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