Issue 15, 2018

Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study

Abstract

Antimicrobial peptides (AMPs) are small cationic proteins that are able to destabilize a lipid bilayer structure through one or more modes of action. In this study, we investigate the processes of peptide aggregation and pore formation in lipid bilayers and vesicles by the highly cationic AMP, Chrysophsin-3 (chrys-3), using coarse-grained molecular dynamics (CG-MD) simulations and potential of mean force calculations. We study long 50 μs simulations of chrys-3 at different concentrations, both at the surface of dipalmitoylphosphatidylcholine (DPPC) and palmitoyloleoylphosphatidylcholine (POPC) bilayers, and also interacting within the interior of the lipid membrane. We show that aggregation of peptides at the surface, leads to pronounced deformation of lipid bilayers, leading in turn to lipid protrusions for peptide : ligand ratios > 1 : 12. In addition, aggregation of chrys-3 peptides within the centre of a lipid bilayer leads to spontaneous formation of pores and aggregates. Both mechanisms of interaction are consistent with previously reported experimental data for chrys-3. Similar results are observed also in POPC vesicles and mixed lipid bilayers composed of the zwitterionic lipid palmitoyloleoylphosphatidylethanolamine (POPE) and the negatively charged lipid palmitoyloleoylphosphatidylglycerol (POPG). The latter are employed as models of the bacterial membrane of Escherichia coli.

Graphical abstract: Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study

Supplementary files

Article information

Article type
Paper
Submitted
01 Nov 2017
Accepted
10 Feb 2018
First published
29 Mar 2018
This article is Open Access
Creative Commons BY license

Soft Matter, 2018,14, 2796-2807

Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study

A. Catte, M. R. Wilson, M. Walker and V. S. Oganesyan, Soft Matter, 2018, 14, 2796 DOI: 10.1039/C7SM02152F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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