Molecular dynamic simulations of oxidized skin lipid bilayer and permeability of reactive oxygen species.
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
14 03 2019
14 03 2019
Historique:
received:
10
08
2018
accepted:
26
02
2019
entrez:
16
3
2019
pubmed:
16
3
2019
medline:
6
10
2020
Statut:
epublish
Résumé
Lipid peroxidation by reactive oxygen species (ROS) during oxidative stress is non-enzymatic damage that affects the integrity of biological membrane, and alters the fluidity and permeability. We conducted molecular dynamic simulation studies to evaluate the structural properties of the bilayer after lipid peroxidation and to measure the permeability of distinct ROS. The oxidized membrane contains free fatty acid, ceramide, cholesterol, and 5α-hydroperoxycholesterol (5α-CH). The result of unconstrained molecular dynamic simulations revealed that lipid peroxidation causes area-per-lipid of the bilayer to increase and bilayer thickness to decrease. The simulations also revealed that the oxidized group of 5α-CH (-OOH) moves towards the aqueous layer and its backbone tilts causing lateral expansion of the bilayer membrane. These changes are detrimental to structural and functional properties of the membrane. The measured free energy profile for different ROS (H
Identifiants
pubmed: 30872693
doi: 10.1038/s41598-019-40913-y
pii: 10.1038/s41598-019-40913-y
pmc: PMC6418262
doi:
Substances chimiques
Ceramides
0
Fatty Acids, Nonesterified
0
Lipid Bilayers
0
Reactive Oxygen Species
0
Cholesterol
97C5T2UQ7J
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
4496Références
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