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Influence of Cholesterol on the Oxygen Permeability of Membranes: Insight from Atomistic Simulations

机译：胆固醇对膜透氧性的影响：原子模拟洞察力

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摘要

Cholesterol is widely known to alter the physical properties and permeability of membranes. Several prior works have implicated cell membrane cholesterol as a barrier to tissue oxygenation, yet a good deal remains to be explained with regard to the mechanism and magnitude of the effect. We use molecular dynamics simulations to provide atomic-resolution insight into the influence of cholesterol on oxygen diffusion across and within the membrane. Our simulations show strong overall agreement with published experimental data, reproducing the shapes of experimental oximetry curves with high accuracy. We calculate the upper-limit transmembrane oxygen permeability of a 1-palmitoy1,2-oleoylphosphatidylcholine phospholipid bilayer to be 52 +/- 2 cm/s, close to the permeability of a water layer of the same thickness. With addition of cholesterol, the permeability decreases somewhat, reaching 40 +/- 2 cm/s at the near-saturating level of 62.5 mol % cholesterol and 10 +/- 2 cm/s in a 100% cholesterol mimic of the experimentally observed noncrystalline cholesterol bilayer domain. These reductions in permeability can only be biologically consequential in contexts where the diffusional path of oxygen is not water dominated. In our simulations, cholesterol reduces the overall solubility of oxygen within the membrane but enhances the oxygen transport parameter (solubility-diffusion product) near the membrane center. Given relatively low barriers to passing from membrane to membrane, our findings support hydrophobic channeling within membranes as a means of cellular and tissue-level oxygen transport. In such a membrane-dominated diffusional scheme, the influence of cholesterol on oxygen permeability is large enough to warrant further attention.
机译：众所周知，胆固醇是众所周知的，可改变膜的物理性质和渗透性。几种先前的作用使含有含有组织氧合氧的屏障的细胞膜胆固醇，但仍有良好的交易是关于效果的机制和幅度。我们使用分子动力学模拟来提供原子分辨率洞察胆固醇对膜氧扩散的影响。我们的仿真与发表的实验数据表现出强大的总体协议，以高精度再现实验血氧曲线的形状。我们计算1-palmItoy1,2-油酰基磷脂磷脂双层磷脂双层的上限型跨膜透氧性，均为52 +/- 2cm / s，接近水层的厚度的渗透性。加入胆固醇，渗透性稍微减少，达到40 +/- 2cm / s，在近饱和水平为62.5mol％胆固醇和10 +/- 2cm / s的100％胆固醇模仿的100％胆固醇中胆固醇双层域。渗透性的降低只能在氧气扩散路径不是水占主导地位的情况下是生物学上的。在我们的模拟中，胆固醇降低了膜内的整体溶解度，但增强了膜中心附近的氧气传输参数（溶解度 - 扩散产物）。给定从膜传递到膜的屏障相对较低，我们的发现支持膜内的疏水声道作为细胞和组织水平氧气输送的手段。在这种膜主导的扩散方案中，胆固醇对氧气渗透性的影响足以需要进一步关注。

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  • 来源
    《Biophysical Journal》 |2017年第11期|共12页
  • 作者

    Dotson Rachel J.; Smith Casey R.; Bueche Kristina; Angles Gary; Pias Sally C.;

  • 作者单位

    New Mexico Inst Min &

    Technol New Mexico Inst Min &

    Technol Dept Chem Socorro NM 87801 USA;

    New Mexico Inst Min &

    Technol New Mexico Inst Min &

    Technol Dept Chem Socorro NM 87801 USA;

    New Mexico Inst Min &

    Technol New Mexico Inst Min &

    Technol Dept Chem Socorro NM 87801 USA;

    New Mexico Inst Min &

    Technol New Mexico Inst Min &

    Technol Dept Chem Socorro NM 87801 USA;

    New Mexico Inst Min &

    Technol New Mexico Inst Min &

    Technol Dept Chem Socorro NM 87801 USA;

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  • 正文语种 eng
  • 中图分类 生物物理学;
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