Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume 40, Issue 5, Pages 1930-1941Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2020.1833759
Keywords
Molecular dynamics; lipid bilayer; oxidative stress; coarse-grained
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Funding
- Consejo Nacional de Ciencia y Tecnologia (CONACYT)
- Centro de Investigacion en Materiales Avanzados, S.C. (CIMAV)
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This study used molecular dynamics simulation to observe the effect of different percentages of oxidized lipids on the structure of Dioleoylphosphatidylcholine membranes. The results showed that higher concentrations of oxidized lipids led to more damage to the membrane, as evidenced by increased lipid area, decreased thickness and membrane packing, and decreased hydrophobicity within the membrane.
Oxidative stress plays an essential role in the regulation of vital processes in living organisms. Reactive oxygen species can react chemically with the constituents of the cells leading to irreversible damage. The first structure of the cell in contact with the environment that surrounds it is the membrane, which protects it and allows the exchange of substances. Some signals manifest when the components of a bilayer are undergoing oxidation, like an increase in the lipid area, decrease in the thickness of the bilayer, and exchange of the oxidized groups toward the bilayer surface. In this investigation, a molecular dynamics simulation was done on a set of Dioleoylphosphatidylcholine membranes with different percentage of oxidized lipids, in order to observe the effect of the oxidation degree on the membrane structure. It was found that, as higher the concentration of oxidized lipids is, the larger the damage of the membrane. This is reflected in the increase in the lipid area and the decrease in the thickness and membrane packing. Also, it was observed that hydrophobicity inside the membrane decreases as the oxidation percentage increases. Communicated by Ramaswamy H. Sarma
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