Okrugin Boris, Ilyash Maxim, Markelov Denis, Neelov Igor
Faculty of Physics, St. Petersburg State University, Ulyanovskaya Str.1, Petrodvorets, 198504 St. Petersburg, Russia.
St. Petersburg National University of Informational Technologies, Mechanics and Optics (ITMO University), Kronverksky pr.49, 197101 St. Petersburg, Russia.
Pharmaceutics. 2018 Aug 13;10(3):129. doi: 10.3390/pharmaceutics10030129.
Poly-l-ysine dendrigrafts are promising systems for biomedical applications due to their biodegradability, biocompatibility, and similarity to dendrimers. There are many papers about the use of dendrigrafts as nanocontainers for drug delivery. At the same time, the number of studies about their physical properties is limited, and computer simulations of dendrigrafts are almost absent. This paper presents the results of a systematic molecular dynamics simulation study of third-generation lysine dendrigrafts with different topologies. The size and internal structures of the dendrigrafts were calculated. We discovered that the size of dendrigrafts of the same molecular weight depends on their topology. The shape of all studied dendrigrafts is close to spherical. Density profile of dendrigrafts depends on their topology.
聚-L-赖氨酸树枝状接枝物因其生物可降解性、生物相容性以及与树枝状大分子的相似性，是生物医学应用中很有前景的体系。有许多关于将树枝状接枝物用作药物递送纳米容器的论文。与此同时，关于它们物理性质的研究数量有限，并且几乎没有对树枝状接枝物的计算机模拟。本文展示了对具有不同拓扑结构的第三代赖氨酸树枝状接枝物进行系统分子动力学模拟研究的结果。计算了树枝状接枝物的尺寸和内部结构。我们发现相同分子量的树枝状接枝物的尺寸取决于它们的拓扑结构。所有研究的树枝状接枝物的形状都接近球形。树枝状接枝物的密度分布取决于它们的拓扑结构。
