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

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 t...

Full description

Saved in:
Bibliographic Details
Published inBioorganic & medicinal chemistry letters Vol. 20; no. 3; pp. 958 - 962
Main Authors Brvar, Matjaž, Perdih, Andrej, Oblak, Marko, Mašič, Lucija Peterlin, Solmajer, Tom
Format Journal Article
LanguageEnglish
Published England Elsevier Ltd 01.02.2010
Subjects
Antibacterial agents
Binding Sites - physiology
DNA Gyrase - metabolism
DNA gyrase enzyme
Drug design
Drug Discovery - methods
Molecular docking
Structure-Activity Relationship
Thiazoles - chemistry
Thiazoles - metabolism
Thiazoles - pharmacology
Topoisomerase II Inhibitors
Virtual screening
Virtual screening
DNA gyrase enzyme
Drug design
Antibacterial agents
Molecular docking
Online AccessGet full text

Cover

More Information
Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0960-894X
1464-3405
DOI:10.1016/j.bmcl.2009.12.060