Disturb or stabilize? A molecular dynamics study of the effects of resorcinolic lipids on phospholipid bilayers

Siwko, Magdalena E., de Vries, Alex H., Mark, Alan E., Kozubek, Arkadiusz and Marrink, Siewert J. (2009) Disturb or stabilize? A molecular dynamics study of the effects of resorcinolic lipids on phospholipid bilayers. Biophysical Journal, 96 8: 3140-3153. doi:10.1016/j.bpj.2009.01.040


Author Siwko, Magdalena E.
de Vries, Alex H.
Mark, Alan E.
Kozubek, Arkadiusz
Marrink, Siewert J.
Title Disturb or stabilize? A molecular dynamics study of the effects of resorcinolic lipids on phospholipid bilayers
Journal name Biophysical Journal   Check publisher's open access policy
ISSN 0006-3495
Publication date 2009-04-22
Year available 2009
Sub-type Article (original research)
DOI 10.1016/j.bpj.2009.01.040
Open Access Status Not yet assessed
Volume 96
Issue 8
Start page 3140
End page 3153
Total pages 14
Editor Robert Callender
Place of publication United States
Publisher Biophysical Society
Language eng
Subject C1
030402 Biomolecular Modelling and Design
970103 Expanding Knowledge in the Chemical Sciences
Abstract Resorcinolic lipids, or resorcinols, are commonly found in plant membranes. They consist of a substituted benzene ring forming the hydrophilic lipid head, attached to an alkyl chain forming the hydrophobic tail. Experimental results show alternative effects of resorcinols on lipid membranes. Depending on whether they are added to lipid solutions before or after the formation of the liposomes, they either stabilize or destabilize these liposomes. Here we use atomistic molecular dynamics simulations to elucidate the molecular nature of this dual effect. Systems composed of either one of three resorcinol homologs, differing in the alkyl tail length, interacting with dimyristoylphosphatidylcholine lipid bilayers were studied. It is shown that resorcinols preincorporated into bilayers induce order within the lipid acyl chains, decrease the hydration of the lipid headgroups, and make the bilayers less permeable to water. In contrast, simulations in which the resorcinols are incorporated from the aqueous solution into a preformed phospholipid bilayer induce local disruption, leading to either transient pore formation or even complete rupture of the membrane. In line with the experimental data, our simulations thus demonstrate that resorcinols can either disturb or stabilize the membrane structure, and offer a detailed view of the underlying molecular mechanism.
Keyword Antimicrobial Peptides
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2010 Higher Education Research Data Collection
School of Chemistry and Molecular Biosciences
 
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Created: Thu, 03 Sep 2009, 18:05:11 EST by Mr Andrew Martlew on behalf of School of Chemistry & Molecular Biosciences