De novo design of type II topoisomerase inhibitors as potential antimicrobial agents targeting a novel binding region

RSC Medicinal Chemistry
2022.0

Abstract

By 2050, it is predicted that antimicrobial resistance will be responsible for 10 million global deaths annually, more deaths than cancer, costing the world economy $100 trillion. Clearly, strategies to address this problem are essential as bacterial evolution is rendering our current antibiotics ineffective. The discovery of an allosteric binding site on the established antibacterial target DNA gyrase offers a new medicinal chemistry strategy. As this site is distinct from the fluoroquinolone binding site, resistance is not yet documented. Using <i>in silico</i> molecular design methods, we have designed and synthesised a novel series of biphenyl-based inhibitors inspired by a published thiophene-based allosteric inhibitor. This series was evaluated <i>in vitro</i> against <i>Escherichia coli</i> DNA gyrase and <i>E. coli</i> topoisomerase IV with the most potent compounds exhibiting IC<sub>50</sub> values towards the low micromolar range for DNA gyrase and only ∼2-fold less active against topoisomerase IV. The structure-activity relationships reported herein suggest insights to further exploit this allosteric site, offering a pathway to overcome developing fluoroquinolone resistance.

Knowledge Graph

Similar Paper

De novo design of type II topoisomerase inhibitors as potential antimicrobial agents targeting a novel binding region
RSC Medicinal Chemistry 2022.0
Discovery of Novel DNA Gyrase Inhibitors by High-Throughput Virtual Screening
Antimicrobial Agents and Chemotherapy 2007.0
Novel Dual-Targeting Benzimidazole Urea Inhibitors of DNA Gyrase and Topoisomerase IV Possessing Potent Antibacterial Activity: Intelligent Design and Evolution through the Judicious Use of Structure-Guided Design and Stucture−Activity Relationships
Journal of Medicinal Chemistry 2008.0
New N-phenyl-4,5-dibromopyrrolamides as DNA gyrase B inhibitors
MedChemComm 2019.0
Discovery of substituted oxadiazoles as a novel scaffold for DNA gyrase inhibitors
European Journal of Medicinal Chemistry 2017.0
Novel quinoline derivatives as inhibitors of bacterial DNA gyrase and topoisomerase IV
Bioorganic &amp; Medicinal Chemistry Letters 2013.0
Topoisomerase Inhibitors Addressing Fluoroquinolone Resistance in Gram-Negative Bacteria
Journal of Medicinal Chemistry 2020.0
Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV
Bioorganic &amp; Medicinal Chemistry Letters 2012.0
Rational design, synthesis and testing of novel tricyclic topoisomerase inhibitors for the treatment of bacterial infections part 1
RSC Medicinal Chemistry 2020.0
Discovery of 4,5,6,7-Tetrahydrobenzo[1,2-d]thiazoles as Novel DNA Gyrase Inhibitors Targeting the ATP-Binding Site
Journal of Medicinal Chemistry 2015.0