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

Abstract 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 t...

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Autores principales:	Surendra Kumar, Dharmendra Kumar Yadav, Eun-Ha Choi, Mi-Hyun Kim
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/9b984c206f6046fe9b758d01e5d3506c
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spelling	oai:doaj.org-article:9b984c206f6046fe9b758d01e5d3506c2021-12-02T15:07:47ZInsight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane10.1038/s41598-018-31609-w2045-2322https://doaj.org/article/9b984c206f6046fe9b758d01e5d3506c2018-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-31609-whttps://doaj.org/toc/2045-2322Abstract 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.Surendra KumarDharmendra Kumar YadavEun-Ha ChoiMi-Hyun KimNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-10 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Surendra Kumar Dharmendra Kumar Yadav Eun-Ha Choi Mi-Hyun Kim Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane
description	Abstract 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.
format	article
author	Surendra Kumar Dharmendra Kumar Yadav Eun-Ha Choi Mi-Hyun Kim
author_facet	Surendra Kumar Dharmendra Kumar Yadav Eun-Ha Choi Mi-Hyun Kim
author_sort	Surendra Kumar
title	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_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_sort	insight from molecular dynamic simulation of reactive oxygen species in oxidized skin membrane
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/9b984c206f6046fe9b758d01e5d3506c
work_keys_str_mv	AT surendrakumar insightfrommoleculardynamicsimulationofreactiveoxygenspeciesinoxidizedskinmembrane AT dharmendrakumaryadav insightfrommoleculardynamicsimulationofreactiveoxygenspeciesinoxidizedskinmembrane AT eunhachoi insightfrommoleculardynamicsimulationofreactiveoxygenspeciesinoxidizedskinmembrane AT mihyunkim insightfrommoleculardynamicsimulationofreactiveoxygenspeciesinoxidizedskinmembrane
_version_	1718388406029910016

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

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