title: In silico discovery of 2-amino-4-(2,4-dihydroxyphenyl)thiazoles as novel inhibitors of DNA gyrase B.
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.
authors.affiliation: National Institute of Chemistry, Hajdrihova 19, 1001 Ljubljana, Slovenia.
authors.forename: Matjaz
authors.initials: M
authors.lastname: Brvar
authors.forename: Andrej
authors.initials: A
authors.lastname: Perdih
authors.forename: Marko
authors.initials: M
authors.lastname: Oblak
authors.forename: Lucija Peterlin
authors.initials: LP
authors.lastname: Masic
authors.forename: Tom
authors.initials: T
authors.lastname: Solmajer
mesh_terms: D001665:Binding Sites / Q000502:physiology; D027081:DNA Gyrase / Q000378:metabolism; D055808:Drug Discovery / Q000379:methods*; D013329:Structure-Activity Relationship; D013844:Thiazoles / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D059005:Topoisomerase II Inhibitors
chemical_list: D013844:Thiazoles; D059005:Topoisomerase II Inhibitors; D027081:DNA Gyrase