Simulating Serial-Target Antibacterial Drug Synergies Using Flux Balance Analysis

PLoS One. 2016 Jan 28;11(1):e0147651. doi: 10.1371/journal.pone.0147651. eCollection 2016.

Abstract

Flux balance analysis (FBA) is an increasingly useful approach for modeling the behavior of metabolic systems. However, standard FBA modeling of genetic knockouts cannot predict drug combination synergies observed between serial metabolic targets, even though such synergies give rise to some of the most widely used antibiotic treatments. Here we extend FBA modeling to simulate responses to chemical inhibitors at varying concentrations, by diverting enzymatic flux to a waste reaction. This flux diversion yields very similar qualitative predictions to prior methods for single target activity. However, we find very different predictions for combinations, where flux diversion, which mimics the kinetics of competitive metabolic inhibitors, can explain serial target synergies between metabolic enzyme inhibitors that we confirmed in Escherichia coli cultures. FBA flux diversion opens the possibility for more accurate genome-scale predictions of drug synergies, which can be used to suggest treatments for infections and other diseases.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anti-Bacterial Agents / pharmacology*
  • Drug Synergism
  • Epistasis, Genetic
  • Escherichia coli / drug effects
  • Escherichia coli / metabolism*
  • Genes, Bacterial
  • Inhibitory Concentration 50
  • Metabolic Engineering
  • Metabolic Flux Analysis
  • Metabolic Networks and Pathways
  • Microbial Sensitivity Tests
  • Microbial Viability

Substances

  • Anti-Bacterial Agents

Grants and funding

MOAS acknowledges funding from The Lundbeck Foundation (www.lundbeckfonden.com) and EU FP7-Health Program Evotar (282004) (www.cordis.europa.eu/fp7/). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.