In silico discovery of 2-amino-4-(2,4-dihydroxyphenyl)thiazoles as novel inhibitors of DNA gyrase B |
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| Authors: | Matjaž Brvar Andrej Perdih Marko Oblak Lucija Peterlin Mašič Tom Solmajer |
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| Affiliation: | 1. National Institute of Chemistry, Hajdrihova 19, 1001 Ljubljana, Slovenia;2. Lek Pharmaceuticals, d.d., Verov?kova 57, 1526 Ljubljana, Slovenia;3. Faculty of Pharmacy, University of Ljubljana, A?ker?eva 7, 1001 Ljubljana, Slovenia |
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| Abstract: | 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. |
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