Molecular characterization of the outer membrane of Pseudomonas aeruginosa

López, Cesar A.; Zgurskaya, Helen; Gnanakaran, S.

doi:10.1016/j.bbamem.2019.183151

Title: Molecular characterization of the outer membrane of Pseudomonas aeruginosa

Journal Article · Sun Mar 01 00:00:00 EST 2020 · Biochimica et Biophysica Acta. Biomembranes

DOI:https://doi.org/10.1016/j.bbamem.2019.183151· OSTI ID:1768118

López, Cesar A.; Zgurskaya, Helen; Gnanakaran, S.

Discovery of new antibiotics effective against Gram-negative bacteria is hampered by the low permeability of the bacterial two-membrane cell envelopes. The outer membrane (OM) is an asymmetric bilayer of lipopolysaccharides (LPS) and phospholipids and is a significant permeability barrier to noxious compounds. Molecular characterization of the OM is essential for understanding how antibiotics penetrate this barrier, and for the development of new therapeutic strategies and rational drug design. We carry out all-atom (AA) and coarse-grained (CG) molecular dynamics (MD) simulations to characterize the fully assembled OM bilayer of Pseudomonas aeruginosa, a human pathogen resistant to most clinical antibiotics. These simulations were run using AA and CG parameters that we developed to model the most abundant LPS of P. aeruginosa, specifically the A band O-antigen. Our simulations reproduce several experimentally determined physical properties such as area per lipid, membrane stiffness and increased stability due to the interaction with divalent cations. These tested parameters allowed us to study various OM properties including the effect of divalent cations and OM electroporation. In addition, the massive and extended carbohydrate head groups increase water permeation, which propagates towards the aliphatic tails of the inner leaflet. This effect contributes to the low ordering of the lipids in the inner leaflet. Further, evaluation is needed to understand whether the increased solvation of outer membrane could modulate permeation of highly polar drugs.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; National Institutes of Health (NIH)

Grant/Contract Number:: 20140121DR; 89233218CNA000001; R01AI136799

OSTI ID:: 1768118

Alternate ID(s):: OSTI ID: 1702273; OSTI ID: 1840874

Report Number(s):: LA-UR-16-26336; S0005273619302998; 183151; PII: S0005273619302998

Journal Information:: Biochimica et Biophysica Acta. Biomembranes, Journal Name: Biochimica et Biophysica Acta. Biomembranes Vol. 1862 Journal Issue: 3; ISSN 0005-2736

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

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59 BASIC BIOLOGICAL SCIENCES
Biological science
Gram-negative resistance
Permeability barrier
Outer membrane
LPS
Molecular dynamics

Title: Molecular characterization of the outer membrane of Pseudomonas aeruginosa

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