Influence of Core Topologies on Poly-l-lysine Dendrimer Structures.

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.