Instability of C60 fullerene interacting with lipid bilayer
Instability of C60 fullerene interacting with lipid bilayer
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DOI：
10.1007/s00894-011-1086-4
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发表时间：
2012-02-01
影响因子：
2.2
通讯作者：
Hill, James M.
中科院分区：
文献类型：
--
作者：
Baowan, Duangkamon;Cox, Barry J.;Hill, James M.
由于纳米颗粒在化妆品和医疗产品中的大量可能应用，纳米颗粒对人体可能产生的危害是一个主要问题。最坏的情况是纳米颗粒可能会导致皮肤损伤等健康问题，甚至诱发癌症。作为研究纳米粒子毒性的第一步，我们研究了 C-60 富勒烯与脂质双层相互作用的能量行为。使用 6-12 Lennard-Jones 势函数和连续近似，双层两层之间的平衡间距预计为 3.36 。假设脂质双层中存在圆形孔，则确定了分子相互作用能的关系，包括孔的圆半径b和球形富勒烯距孔的垂直距离Z。最小能量位置 Z (min) 与孔半径 b 的关系图显示，当 b > 6.81 时，C-60 富勒烯首先穿透脂质双层，并显示简单的循环关系 Z(min)(2) + b(2) = 6.81(2)，Z(min) 为正，b 为千分之一货币符号欧元 6.81 。当 b > 6.81 时，富勒烯从双层表面重新定位到内部，并且随着孔半径进一步增加，它移动到双层中心并保留在那里以增加孔半径。因此，我们的模型表明，至少对于没有外力的系统，C-60 富勒烯不会穿透脂质双层，而是保留在两层之间的中平面位置。
Due to the large number of possible applications of nanoparticles in cosmetic and medical products, the possible hazards of nanoparticles in the human body are a major concern. A worst-case scenario is that nanoparticles might cause health issues such as skin damage or even induce cancer. As a first step to study the toxicity of nanoparticles, we investigate the energy behaviour of a C-60 fullerene interacting with a lipid bilayer. Using the 6-12 Lennard-Jones potential function and the continuous approximation, the equilibrium spacing between the two layers of a bilayer is predicted to be 3.36 . On assuming that there is a circular hole in the lipid bilayer, a relation for the molecular interaction energy is determined, involving the circular radius b of the hole and the perpendicular distance Z of the spherical fullerene from the hole. A graph of the minimum energy location Z (min) verses the hole radius b shows that a C-60 fullerene first penetrates through a lipid bilayer when b > 6.81 , and shows a simple circular relation Z(min)(2) + b(2) = 6.81(2) for Z(min) positive and b a parts per thousand currency signaEuro parts per thousand 6.81 . For b > 6.81, the fullerene relocates from the surface of the bilayer to the interior, and as the hole radius increases further it moves to the centre of the bilayer and remains there for increasing hole radii. Accordingly, our modelling indicates that at least for the system with no external forces, the C-60 fullerene will not penetrate through the lipid bilayer but rather remains encased between the two layers at the mid-plane location.