Fachbereich Physik und Forschungszentrum OPTIMAS, Universität Kaiserslautern, Erwin-Schrödinger-Straße, D-67663, Kaiserslautern, Germany.
J Mol Model. 2020 Feb 8;26(3):54. doi: 10.1007/s00894-020-4305-z.
Using molecular dynamics simulations, the adsorption and diffusion of doxorubicin drug molecules in boron nitride nanotubes are investigated. The interaction between doxorubicin and the nanotube is governed by van der Waals attraction. We find strong adsorption of doxorubicin to the wall for narrow nanotubes (radius of 9 Å). For larger radii (12 and 15 Å), the adsorption energy decreases, while the diffusion coefficient of doxorubicin increases. It does, however, not reach the values of pure water, as adsorption events still hinder the doxorubicin mobility. It is concluded that nanotubes wider than around 4 nm diameter can serve as efficient drug containers for targeted drug delivery of doxorubicin in cancer chemotherapy.
使用分子动力学模拟研究了阿霉素药物分子在氮化硼纳米管中的吸附和扩散。阿霉素与纳米管之间的相互作用由范德华吸引力控制。我们发现对于较窄的纳米管（半径为 9Å），阿霉素具有很强的吸附能力。对于较大的半径（12 和 15Å），吸附能降低，而阿霉素的扩散系数增加。然而，它并没有达到纯水的数值，因为吸附事件仍然阻碍了阿霉素的迁移。可以得出结论，直径大于约 4nm 的纳米管可以作为有效的药物容器，用于癌症化疗中阿霉素的靶向药物输送。
