顺铂分子在硅纳米孔中的扩散：靶向药物输送系统的分子动力学研究。

Diffusion of cisplatin molecules in silica nanopores: Molecular dynamics study of a targeted drug delivery system.

机构信息

Fachbereich Physik und Forschungszentrum OPTIMAS, Universität Kaiserslautern, Erwin-Schrödinger-Straße, D-67663, Kaiserslautern, Germany.

出版信息

J Mol Graph Model. 2019 Jan;86:228-234. doi: 10.1016/j.jmgm.2018.10.021. Epub 2018 Oct 25.

DOI:10.1016/j.jmgm.2018.10.021

PMID:30390543

Abstract

The diffusion and adsorption behavior of cisplatin in silica nanopores is investigated using molecular dynamics simulation. Two different silica conformations are studied in order to characterize the influence of surface polarity and inner pore wall structure. Acceleration techniques are used in order to sample adsorption phase space efficiently. We find a strong influence of the pore diameter on the diffusion coefficient; only for pore diameters larger than roughly 1.6 nm, cisplatin assumes a comparable diffusion coefficient as in bulk water. Our results also allow to estimate escape times of cisplatin from a silica nanopore.

摘要

采用分子动力学模拟研究了顺铂在二氧化硅纳米孔中的扩散和吸附行为。为了表征表面极性和内孔壁结构的影响，研究了两种不同的二氧化硅构象。采用加速技术来有效地采样吸附相空间。我们发现孔径对扩散系数有很大的影响；只有孔径大于大约 1.6nm 时，顺铂的扩散系数才与在体相水中相当。我们的结果还可以估计顺铂从二氧化硅纳米孔中逃逸的时间。