In silico discovery of 2-amino-4-(2,4-dihydroxyphenyl)thiazoles as novel inhibitors of DNA gyrase B

Bioorganic & Medicinal Chemistry Letters
Matjaž BrvarTom Solmajer


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.


Dec 10, 2013·Chemical Reviews·Claudine Mayer, Yves L Janin
Jun 27, 2012·Journal of Medicinal Chemistry·Matjaž BrvarTom Solmajer
Jul 3, 2013·Drug Design, Development and Therapy·Premkumar JayaramanMeena K Sakharkar
Jan 21, 2016·Bioorganic & Medicinal Chemistry Letters·Michael F MeslehM Dominic Ryan
Dec 24, 2010·Annals of the New York Academy of Sciences·Anil K Agarwal, Colin W G Fishwick
Jan 13, 2018·International Journal of Molecular Sciences·Cristina NastasăBrînduşa Tiperciuc
Jan 2, 2014·Pharmacological Reviews·Gregory SliwoskiEdward W Lowe
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