Huang Jianxiang, Su Yuexin, Buratto Damiano, Song Wei, Zhou Zhuxian, Shen Youqing, Zhou Ruhong
Institute of Quantitative Biology, College of Life Sciences, Zhejiang University, Hangzhou 310058, China.
Zhejiang Key Laboratory of Smart Biomaterials and Center for Bionanoengineering, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China.
J Phys Chem B. 2023 Apr 20;127(15):3364-3371. doi: 10.1021/acs.jpcb.2c08983. Epub 2023 Apr 5.
Poly-l-lysine (PLL) dendrimers have emerged as promising nanomaterials for gene/drug delivery, bioimaging, and biosensing due to their high efficacy and biocompatibility. In our previous works, we successfully synthesized two categories of PLL dendrimers with two different cores: the planar-shaped perylenediimide and the cubic-shaped polyhedral oligomeric silsesquioxanes. However, the effect of these two topologies on the PLL dendrimer structures is not clearly understood. In this work, we carried out in-depth investigations on the influence of core topologies on the PLL dendrimer structures using molecular dynamics simulations. We show that, even at high generations, the core topology affects the shape and branch distribution of the PLL dendrimer, which may further determine their performance. Moreover, our findings suggest that the core topology on the PLL dendrimer structures can be further designed and improved to fully exploit and utilize their potential in biomedical applications.
聚-L-赖氨酸（PLL）树枝状大分子因其高效性和生物相容性，已成为用于基因/药物递送、生物成像和生物传感的有前景的纳米材料。在我们之前的工作中，我们成功合成了两类具有两种不同核心的PLL树枝状大分子：平面形状的苝二酰亚胺和立方形状的多面体低聚倍半硅氧烷。然而，这两种拓扑结构对PLL树枝状大分子结构的影响尚不清楚。在这项工作中，我们使用分子动力学模拟对核心拓扑结构对PLL树枝状大分子结构的影响进行了深入研究。我们表明，即使在高代数时，核心拓扑结构也会影响PLL树枝状大分子的形状和分支分布，这可能进一步决定它们的性能。此外，我们的研究结果表明，可以进一步设计和改进PLL树枝状大分子结构上的核心拓扑结构，以充分开发和利用它们在生物医学应用中的潜力。
