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Modelling the encapsulation of the anticancer drug cisplatin into carbon nanotubes

机译:模拟抗癌药顺铂在碳纳米管中的包封

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The proposed use of nanocapsules in drug delivery systems promises many advantages over current procedures. The major advantage is the potential for patients to have significantly reduced side effects from taking the drug, especially for highly toxic drugs such as those used for cancer treatments. Nanotubes have been suggested as one such carrier to deliver a drug to a specific site, giving rise to the notion of the 'magic bullet'. The aim of this paper is to determine whether a particular nanotube would accept a particular drug, and to determine the radius of the nanotube that provides the maximum uptake of the drug molecule. In particular, this paper looks at the drug cisplatin, a platinum based anticancer drug widely used in the treatment of tumours. Three orientations of cisplatin, a polar molecule, are investigated as it enters the nanotube. It is shown that, for all three orientations of cisplatin to be accepted into the carbon nanotube, the minimum radius must be at least 4.785 A, which is slightly smaller than a (9, 5) nanotube and that the maximum suction energy occurs when the carbon nanotube radius is approximately 5.3 A, which is approximately equivalent to a (11,4) nanotube. This paper presents for the first time a calculation of this nature, and although the model represents only a first approximation, it constitutes a necessary preliminary calculation which might provide medical scientists with some overall guidelines.
机译:提议的在药物递送系统中使用纳米胶囊有望比目前的程序具有许多优势。主要优点是患者服用该药有可能大大减少副作用,特别是对于高毒性药物,例如用于癌症治疗的药物。有人建议将纳米管作为将药物输送到特定部位的载体,从而产生了“魔术弹”的概念。本文的目的是确定特定的纳米管是否会接受特定的药物,并确定提供最大吸收药物分子的纳米管的半径。特别是,本文着眼于药物顺铂,一种基于铂的抗癌药物,广泛用于治疗肿瘤。顺铂进入纳米管时,研究了其极性分子的三个方向。结果表明,要使顺铂的所有三个方向都被碳纳米管接受,最小半径必须至少为4.785 A,该直径比(9,5)纳米管略小,并且最大吸力发生在碳纳米管上。碳纳米管的半径约为5.3 A,大约等于(11,4)纳米管。本文首次提出了这种性质的计算方法,尽管该模型仅代表第一近似值,但它构成了必要的初步计算,可能为医学科学家提供一些总体指导。

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