Identification and Structure-Activity Relationships of Novel Compounds that Potentiate the Activities of Antibiotics in Escherichia coli

J Med Chem. 2017 Jul 27;60(14):6205-6219. doi: 10.1021/acs.jmedchem.7b00453. Epub 2017 Jul 11.

Abstract

In Gram-negative bacteria, efflux pumps are able to prevent effective cellular concentrations from being achieved for a number of antibiotics. Small molecule adjuvants that act as efflux pump inhibitors (EPIs) have the potential to reinvigorate existing antibiotics that are currently ineffective due to efflux mechanisms. Through a combination of rigorous experimental screening and in silico virtual screening, we recently identified novel classes of EPIs that interact with the membrane fusion protein AcrA, a critical component of the AcrAB-TolC efflux pump in Escherichia coli. Herein, we present initial optimization efforts and structure-activity relationships around one of those previously described hits, NSC 60339 (1). From these efforts we identified two compounds, SLUPP-225 (17h) and SLUPP-417 (17o), which demonstrate favorable properties as potential EPIs in E. coli cells including the ability to penetrate the outer membrane, improved inhibition of efflux relative to 1, and potentiation of the activity of novobiocin and erythromycin.

MeSH terms

  • Anti-Bacterial Agents / pharmacology*
  • Carrier Proteins / metabolism*
  • Cell Membrane Permeability
  • Cinnamates / chemical synthesis
  • Cinnamates / chemistry*
  • Cinnamates / pharmacology
  • Computer Simulation
  • Databases, Chemical
  • Drug Resistance, Bacterial / drug effects
  • Drug Synergism
  • Erythromycin / pharmacology
  • Escherichia coli / drug effects*
  • Escherichia coli / metabolism
  • Escherichia coli Proteins / metabolism*
  • Imidazoles / chemical synthesis
  • Imidazoles / chemistry*
  • Imidazoles / pharmacology
  • Lipoproteins / metabolism*
  • Membrane Transport Proteins / metabolism*
  • Microbial Sensitivity Tests
  • Models, Molecular
  • Novobiocin / pharmacology
  • Protein Binding
  • Structure-Activity Relationship

Substances

  • AcrA protein, E coli
  • AcrAB-TolC protein, E coli
  • Anti-Bacterial Agents
  • Carrier Proteins
  • Cinnamates
  • Escherichia coli Proteins
  • Imidazoles
  • Lipoproteins
  • Membrane Transport Proteins
  • SLUPP-225
  • SLUPP-417
  • Novobiocin
  • Erythromycin