Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments

Abstract We report on multi-level atomistic simulations for the interaction of reactive oxygen species (ROS) with the head groups of the phospholipid bilayer, and the subsequent effect of head group and lipid tail oxidation on the structural and dynamic properties of the cell membrane. Our simulatio...

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Autores principales:	M. Yusupov, K. Wende, S. Kupsch, E. C. Neyts, S. Reuter, A. Bogaerts
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/845b1bfbfb3a4c56b07bb6cc51231887
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spelling	oai:doaj.org-article:845b1bfbfb3a4c56b07bb6cc512318872021-12-02T12:32:38ZEffect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments10.1038/s41598-017-06412-82045-2322https://doaj.org/article/845b1bfbfb3a4c56b07bb6cc512318872017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06412-8https://doaj.org/toc/2045-2322Abstract We report on multi-level atomistic simulations for the interaction of reactive oxygen species (ROS) with the head groups of the phospholipid bilayer, and the subsequent effect of head group and lipid tail oxidation on the structural and dynamic properties of the cell membrane. Our simulations are validated by experiments using a cold atmospheric plasma as external ROS source. We found that plasma treatment leads to a slight initial rise in membrane rigidity, followed by a strong and persistent increase in fluidity, indicating a drop in lipid order. The latter is also revealed by our simulations. This study is important for cancer treatment by therapies producing (extracellular) ROS, such as plasma treatment. These ROS will interact with the cell membrane, first oxidizing the head groups, followed by the lipid tails. A drop in lipid order might allow them to penetrate into the cell interior (e.g., through pores created due to oxidation of the lipid tails) and cause intracellular oxidative damage, eventually leading to cell death. This work in general elucidates the underlying mechanisms of ROS interaction with the cell membrane at the atomic level.M. YusupovK. WendeS. KupschE. C. NeytsS. ReuterA. BogaertsNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-14 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q M. Yusupov K. Wende S. Kupsch E. C. Neyts S. Reuter A. Bogaerts Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments
description	Abstract We report on multi-level atomistic simulations for the interaction of reactive oxygen species (ROS) with the head groups of the phospholipid bilayer, and the subsequent effect of head group and lipid tail oxidation on the structural and dynamic properties of the cell membrane. Our simulations are validated by experiments using a cold atmospheric plasma as external ROS source. We found that plasma treatment leads to a slight initial rise in membrane rigidity, followed by a strong and persistent increase in fluidity, indicating a drop in lipid order. The latter is also revealed by our simulations. This study is important for cancer treatment by therapies producing (extracellular) ROS, such as plasma treatment. These ROS will interact with the cell membrane, first oxidizing the head groups, followed by the lipid tails. A drop in lipid order might allow them to penetrate into the cell interior (e.g., through pores created due to oxidation of the lipid tails) and cause intracellular oxidative damage, eventually leading to cell death. This work in general elucidates the underlying mechanisms of ROS interaction with the cell membrane at the atomic level.
format	article
author	M. Yusupov K. Wende S. Kupsch E. C. Neyts S. Reuter A. Bogaerts
author_facet	M. Yusupov K. Wende S. Kupsch E. C. Neyts S. Reuter A. Bogaerts
author_sort	M. Yusupov
title	Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments
title_short	Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments
title_full	Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments
title_fullStr	Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments
title_full_unstemmed	Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments
title_sort	effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/845b1bfbfb3a4c56b07bb6cc51231887
work_keys_str_mv	AT myusupov effectofheadgroupandlipidtailoxidationinthecellmembranerevealedthroughintegratedsimulationsandexperiments AT kwende effectofheadgroupandlipidtailoxidationinthecellmembranerevealedthroughintegratedsimulationsandexperiments AT skupsch effectofheadgroupandlipidtailoxidationinthecellmembranerevealedthroughintegratedsimulationsandexperiments AT ecneyts effectofheadgroupandlipidtailoxidationinthecellmembranerevealedthroughintegratedsimulationsandexperiments AT sreuter effectofheadgroupandlipidtailoxidationinthecellmembranerevealedthroughintegratedsimulationsandexperiments AT abogaerts effectofheadgroupandlipidtailoxidationinthecellmembranerevealedthroughintegratedsimulationsandexperiments
_version_	1718393989962399744

Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments

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