In silico discovery of 2-amino-4-(2,4-dihydroxyphenyl)thiazoles as novel inhibitors of DNA gyrase B
| Autor: | Matjaž Brvar, Marko Oblak, Tom Solmajer, Lucija Peterlin Mašič, Andrej Perdih |
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| Rok vydání: | 2010 |
| Předmět: |
Virtual screening
Binding Sites Molecular model Drug discovery Stereochemistry In silico Organic Chemistry Clinical Biochemistry Pharmaceutical Science Biochemistry DNA gyrase Structure-Activity Relationship Thiazoles chemistry.chemical_compound chemistry DNA Gyrase Drug Discovery Topoisomerase II Inhibitors Molecular Medicine Pharmacophore Thiazole Molecular Biology Antibacterial agent |
| Zdroj: | Bioorganic & Medicinal Chemistry Letters. 20:958-962 |
| ISSN: | 0960-894X |
| DOI: | 10.1016/j.bmcl.2009.12.060 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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