Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 20, Issue 3, Pages 958-962Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2009.12.060
Keywords
DNA gyrase enzyme; Virtual screening; Molecular docking; Antibacterial agents; Drug design
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Funding
- Ministry of Higher Education, Science and Technology of the Republic of Slovenia
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Cyclothialidines are a class of bacterial DNA gyrase B (GyrB) subunit inhibitors, targeting its ATP-binding site. Starting from the available structural information on cyclothialidine GR122222X (2), an in silico virtual screening campaign was designed combining molecular docking calculations with three-dimensional structure-based pharmacophore information. A novel class of 2-amino-4-(2,4-dihydroxyphenyl)thiazole based inhibitors (5-9) with low micromolar antigyrase activity was discovered. (c) 2010 Elsevier Ltd. All rights reserved.
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