Author/Editor		Brvar, Matjaž; Perdih, Andrej; Hodnik, Vesna; Renko, Miha; Anderluh, Gregor; Jerala, Roman; Šolmajer, Tomaž
Title		In silico discovery and biophysical evaluation of novel 5-(2-hydroxybenzylidene) rhodanine inhibitors of DNA gyrase B
Type		članek
Vol. and No.		Letnik 20, št. 8
Publication year		2012
Volume		str. 2572-2580
ISSN		0968-0896 - Bioorganic & medicinal chemistry
Language		eng
Abstract		Bacterial DNA gyrase is an established and validated target for the development of novel antibacterials. In our previous work, we identified a novel series of bacterial gyrase inhibitors from the class of 4-(2,4-dihydroxyphenyl) thiazoles. Our ongoing effort was designated to searchfor synthetically more available compounds with possibility of hit to lead development. By using the virtual screening approach, new potential inhibitors were carefully selected from the focused chemical library and tested for biological activity. Herein we report on a novel class of 5-(2-hydroxybenzylidene) rhodanines as gyrase B inhibitors with activity in low micromolar range and moderate antibacterial activity. The binding of the two most active compounds to the enzyme target was further characterised usingsurface plasmon resonance (SPR) and differential scanning fluorimetry methods (DSF)
Keywords		DNA gyrase enzyme virtual screening molecular docking antibacterial agents drug design