Enhanced flux prediction by integrating relative expression and relative metabolite abundance into thermodynamically consistent metabolic models

PLoS Comput Biol. 2019 May 13;15(5):e1007036. doi: 10.1371/journal.pcbi.1007036. eCollection 2019 May.

Abstract

The ever-increasing availability of transcriptomic and metabolomic data can be used to deeply analyze and make ever-expanding predictions about biological processes, as changes in the reaction fluxes through genome-wide pathways can now be tracked. Currently, constraint-based metabolic modeling approaches, such as flux balance analysis (FBA), can quantify metabolic fluxes and make steady-state flux predictions on a genome-wide scale using optimization principles. However, relating the differential gene expression or differential metabolite abundances in different physiological states to the differential flux profiles remains a challenge. Here we present a novel method, named REMI (Relative Expression and Metabolomic Integrations), that employs genome-scale metabolic models (GEMs) to translate differential gene expression and metabolite abundance data obtained through genetic or environmental perturbations into differential fluxes to analyze the altered physiology for any given pair of conditions. REMI allows for gene-expression, metabolite abundance, and thermodynamic data to be integrated into a single framework, then uses optimization principles to maximize the consistency between the differential gene-expression levels and metabolite abundance data and the estimated differential fluxes and thermodynamic constraints. We applied REMI to integrate into the Escherichia coli GEM publicly available sets of expression and metabolomic data obtained from two independent studies and under wide-ranging conditions. The differential flux distributions obtained from REMI corresponding to the various perturbations better agreed with the measured fluxomic data, and thus better reflected the different physiological states, than a traditional model. Compared to the similar alternative method that provides one solution from the solution space, REMI was able to enumerate several alternative flux profiles using a mixed-integer linear programming approach. Using this important advantage, we performed a high-frequency analysis of common genes and their associated reactions in the obtained alternative solutions and identified the most commonly regulated genes across any two given conditions. We illustrate that this new implementation provides more robust and biologically relevant results for a better understanding of the system physiology.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computational Biology
  • Databases, Factual
  • Databases, Genetic
  • Escherichia coli / genetics
  • Escherichia coli / metabolism
  • Gene Expression
  • Genome, Bacterial
  • Kinetics
  • Metabolic Networks and Pathways*
  • Metabolomics
  • Models, Biological*
  • Systems Biology
  • Thermodynamics

Grants and funding

VP and VH are supported by the RTD grant MalarX, no. 2013/155, within SystemsX.ch, the Swiss Initiative for Systems Biology evaluated by the Swiss National Science Foundation. VP and VH are supported by the École polytechnique fédérale de Lausanne. NH is supported through the RTD grant MicroScapesX, no. 2013/158, within SystemX, the Swiss Initiative for System Biology evaluated by the Swiss National Science Foundation. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.