Sequence- and structure-based computational analyses of Gram-negative tripartite efflux pumps in the context of bacterial membranes

Res Microbiol. 2018 Sep-Oct;169(7-8):414-424. doi: 10.1016/j.resmic.2018.01.002. Epub 2018 Feb 9.

Abstract

Gram-negative multidrug resistance currently presents a serious threat to public health with infections effectively rendered untreatable. Multiple molecular mechanisms exist that cause antibiotic resistance and in addition, the last three decades have seen slowing rates of new drug development. In this review, we summarize the use of various computational techniques for investigating the mechanisms of multidrug resistance mediated by Gram-negative tripartite efflux pumps and membranes. Recent work in our lab combines data-driven sequence and structure analyses to study the interactions and dynamics of these bacterial components. Computational studies can complement experimental methodologies for gaining crucial insights into combatting multidrug resistance.

Keywords: Computational biology; Drug resistance, multiple, bacterial; Gram-negative bacterial infections; Molecular dynamics simulation; Sequence analysis, protein.

Publication types

  • Review

MeSH terms

  • Bacterial Proteins / chemistry*
  • Bacterial Proteins / genetics
  • Bacterial Proteins / metabolism
  • Cell Membrane / chemistry*
  • Cell Membrane / genetics
  • Cell Membrane / metabolism
  • Computational Biology
  • Gram-Negative Bacteria / chemistry
  • Gram-Negative Bacteria / genetics
  • Gram-Negative Bacteria / metabolism*
  • Gram-Negative Bacterial Infections / microbiology
  • Humans
  • Membrane Transport Proteins / chemistry*
  • Membrane Transport Proteins / genetics
  • Membrane Transport Proteins / metabolism
  • Models, Molecular

Substances

  • Bacterial Proteins
  • Membrane Transport Proteins