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首页> 外文会议>Conference on reporters, markers, dyes, nanoparticles, and molecular probes for biomedical applications >In silico study of liposome transport across biomembranes
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In silico study of liposome transport across biomembranes

机译：跨生物膜脂质体运输的计算机模拟研究

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At present, the liposomes are widely used as drug carriers in different areas of clinical medicine. One of them is the transport across the blood-brain barrier (BBB) into brain. This work is devoted to computational modeling of liposome transport across biomembrane. For this, we applied the MARTINI coarse-grained model. The liposome model is constructed from lipid (DPPC) and cholesterol (CHOL) molecules in a percentage ratio of 60/40. The diameter of the liposome is 28 nm. The equilibrium configuration of the liposome is achieved by minimizing its total energy. A series of numerical experiments was conducted in order to study the transport of the drug contained in the liposome across the cell membrane. All computer manipulations were carried out using software packages GROMACS and Kvazar at a temperature of 305-310 K. All the processes were simulated for 10-20 ns. The speed of the liposome ranged from 0.89 to 1.07 m/s. It should be noted that the selected speed range corresponds to the rate of human blood flow. Various cases of the angle of the incidence of the liposome on the membrane surface were also considered. Since the process of contact of the liposome with the membrane can be characterized as rolling in most cases, the angles were considered in the interval from 0 to 20 degrees. Based on the simulation results, we determined optimal pathways (from the point of view of energy) for liposome penetration across biomembrane.
机译：目前，脂质体在临床医学的不同领域中被广泛用作药物载体。其中之一是跨血脑屏障（BBB）进入大脑的转运。这项工作致力于跨生物膜脂质体运输的计算模型。为此，我们应用了MARTINI粗粒度模型。脂质体模型由脂质（DPPC）和胆固醇（CHOL）分子以60/40的百分比比率构建。脂质体的直径为28nm。脂质体的平衡构型通过使其总能量最小化来实现。为了研究脂质体中所含药物跨细胞膜的转运，进行了一系列数值实验。所有计算机操作均使用软件包GROMACS和Kvazar在305-310 K的温度下进行。所有过程的仿真时间均为10-20 ns。脂质体的速度为0.89至1.07 m / s。应当注意，所选择的速度范围对应于人血流量。还考虑了脂质体在膜表面上的入射角的各种情况。由于在大多数情况下脂质体与膜的接触过程可被表征为滚动，因此可将角度考虑为0到20度之间的间隔。基于模拟结果，我们确定了脂质体跨生物膜的渗透的最佳途径（从能量的角度）。

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