Why the Orientational Mobility in Arginine and Lysine Spacers of Peptide Dendrimers Designed for Gene Delivery Is Different?

International Journal of Molecular Sciences

SofiaE. Mikhtaniuk¹  IgorM. Neelov¹  ValeriyV. Bezrodnyi²  NadezhdaN. Sheveleva²  OlegV. Shavykin²  DenisA. Markelov² 

[1] Faculty of Applied Optics and Bioengineering Institute, St. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University), Kronverkskiy pr. 49, 197101 St. Petersburg, Russia;St. Petersburg State University, 7/9 Universitetskaya nab., 199034 St. Petersburg, Russia;

关键词: peptide dendrimer;    computer simulation;    molecular dynamics;    zeta potential;    NMR;    spin-lattice relaxation time;   

DOI  :  10.3390/ijms21249749

来源: DOAJ

【 摘 要 】

New peptide dendrimer with Lys-2Arg repeating units was recently studied experimentally by NMR (RSC Advances, 2019, 9, 18018) and tested as gene carrier successfully (Int. J. Mol. Sci., 2020, 21, 3138). The unusual slowing down of the orientational mobility of 2Arg spacers in this dendrimer was revealed. It has been suggested that this unexpected behavior is caused by the Arg-Arg pairing effect in water, which leads to entanglements between dendrimer branches. In this paper, we determine the reason for this slowing down using atomistic molecular dynamics simulation of this dendrimer. We present that the structural properties of Lys-2Arg dendrimer are close to those of the Lys-2Lys dendrimer at all temperatures (Polymers, 2020, 12, 1657). However, the orientational mobility of the H-H vector in CH${}_2$-N groups of 2Arg spacers in Lys-2Arg dendrimer is significantly slower than the mobility of the same vector in the Lys-2Lys dendrimer. This result is in agreement with the recent NMR experiments for the same systems. We revealed that this difference is not due to the arginine-arginine pairing, but is due to the semiflexibility effect associated with the different contour length from CH${}_2$-N group to the end of the side arginine or lysine segment in spacers.

【 授权许可】

Unknown