Abstract
Abstract We present a modern in silico virtual screening workflow towards novel MurB inhibitors. Namely, the field of antibacterial research is in crucial need of novel lead compounds on new or underexplored therapeutic targets such as MurB. We identified three structurally distinct compounds that indicated promising micromolar inhibitory activity on E. coli MurB. All three compounds did not display cytotoxicity on HepG2 cell line, but also did not possess in vitro antimicrobial activity against S. aureus and E. coli. After the second biological evaluation using radio-labelled substrates in a MurA-MurB coupled test, only marginal inhibitory potency could be reproduced on MurB. As no compound in the series was able to significantly decrease the residual activity of the enzyme, we decided to report the complete inactive compound set to be used as decoys.
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