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Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane

Non-enzymatic lipid peroxidation of the skin-lipid bilayer causes perturbations that affect the biomembrane structure, function, and permeability of reactive oxygen species (ROS). In the present study, we employed molecular dynamics simulations to study the effect of lipid peroxidation on the bilaye...

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Autores principales: Kumar, Surendra, Yadav, Dharmendra Kumar, Choi, Eun-Ha, Kim, Mi-Hyun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6125594/
https://www.ncbi.nlm.nih.gov/pubmed/30185881
http://dx.doi.org/10.1038/s41598-018-31609-w
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author Kumar, Surendra
Yadav, Dharmendra Kumar
Choi, Eun-Ha
Kim, Mi-Hyun
author_facet Kumar, Surendra
Yadav, Dharmendra Kumar
Choi, Eun-Ha
Kim, Mi-Hyun
author_sort Kumar, Surendra
collection PubMed
description Non-enzymatic lipid peroxidation of the skin-lipid bilayer causes perturbations that affect the biomembrane structure, function, and permeability of reactive oxygen species (ROS). In the present study, we employed molecular dynamics simulations to study the effect of lipid peroxidation on the bilayer structural properties and permeability of various ROS. The oxidized skin-lipid bilayer was composed of ceramide, cholesterol, free fatty acid, and 5α-hydroperoxycholesterol (5α-CH). The simulation showed that, upon oxidation, the oxidized group (−OOH) of 5α-CH migrates towards the aqueous phase and the backbone of 5α-CH tilts, which causes the membrane to expand laterally. Measurements of the permeability of all ROS along the oxidized skin-lipid bilayer revealed a decreased breaching barrier for all the species as the degree of peroxidation increased, with a resulting easy passage across the membrane. The insights from the simulations indicate that lipid peroxidation might perturb the membrane barrier, thereby inflicting oxidative stress that leads to apoptosis. This study helps to understand oxidative stress at the atomic level. To our knowledge, this is the first reported molecular dynamics simulation study on oxidized skin-lipid bilayer and permeability of ROS.
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spelling pubmed-61255942018-09-10 Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane Kumar, Surendra Yadav, Dharmendra Kumar Choi, Eun-Ha Kim, Mi-Hyun Sci Rep Article Non-enzymatic lipid peroxidation of the skin-lipid bilayer causes perturbations that affect the biomembrane structure, function, and permeability of reactive oxygen species (ROS). In the present study, we employed molecular dynamics simulations to study the effect of lipid peroxidation on the bilayer structural properties and permeability of various ROS. The oxidized skin-lipid bilayer was composed of ceramide, cholesterol, free fatty acid, and 5α-hydroperoxycholesterol (5α-CH). The simulation showed that, upon oxidation, the oxidized group (−OOH) of 5α-CH migrates towards the aqueous phase and the backbone of 5α-CH tilts, which causes the membrane to expand laterally. Measurements of the permeability of all ROS along the oxidized skin-lipid bilayer revealed a decreased breaching barrier for all the species as the degree of peroxidation increased, with a resulting easy passage across the membrane. The insights from the simulations indicate that lipid peroxidation might perturb the membrane barrier, thereby inflicting oxidative stress that leads to apoptosis. This study helps to understand oxidative stress at the atomic level. To our knowledge, this is the first reported molecular dynamics simulation study on oxidized skin-lipid bilayer and permeability of ROS. Nature Publishing Group UK 2018-09-05 /pmc/articles/PMC6125594/ /pubmed/30185881 http://dx.doi.org/10.1038/s41598-018-31609-w Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Kumar, Surendra
Yadav, Dharmendra Kumar
Choi, Eun-Ha
Kim, Mi-Hyun
Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane
title Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane
title_full Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane
title_fullStr Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane
title_full_unstemmed Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane
title_short Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane
title_sort insight from molecular dynamic simulation of reactive oxygen species in oxidized skin membrane
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6125594/
https://www.ncbi.nlm.nih.gov/pubmed/30185881
http://dx.doi.org/10.1038/s41598-018-31609-w
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