Comparison of Structure and Local Dynamics of Two Peptide Dendrimers with the Same Backbone but with Different Side Groups in Their Spacers.

Sofia E Mikhtaniuk,Anastasia V Penkova,Nadezhda N Sheveleva,Valeriy V Bezrodnyi,Denis A Markelov,Oleg V Shavykin,Igor M Neelov

doi:10.3390/polym12081657

Sofia E Mikhtaniuk, Anastasia V Penkova + Show 5 more

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https://doi.org/10.3390/polym12081657

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Journal: Polymers	Publication Date: Jul 25, 2020
Citations: 10	License type: CC BY 4.0

Affiliation: ITMO University, St Petersburg University

Abstract

In this paper, we perform computer simulation of two lysine-based dendrimers with Lys-2Lys and Lys-2Gly repeating units. These dendrimers were recently studied experimentally by NMR (Sci. Reports, 2018, 8, 8916) and tested as carriers for gene delivery (Bioorg. Chem., 2020, 95, 103504). Simulation was performed by molecular dynamics method in a wide range of temperatures. We have shown that the Lys-2Lys dendrimer has a larger size but smaller fluctuations as well as lower internal density in comparison with the Lys-2Gly dendrimer. The Lys-2Lys dendrimer has larger charge but counterions form more ion pairs with its NH groups and reduce the bare charge and zeta potential of the first dendrimer more strongly. It was demonstrated that these differences between dendrimers are due to the lower flexibility and the larger charge (+2) of each 2Lys spacers in comparison with 2Gly ones. The terminal CH groups in both dendrimers move faster than the inner CH groups. The calculated temperature dependencies of the spin-lattice relaxation times of these groups for both dendrimers are in a good agreement with the experimental results obtained by NMR.

Highlights

Dendrimers are spherical, regularly branched macromolecules [1,2]
Biodistribution of PLL dendrimers was studied in several papers [23,24]
Despite numerous applications in biomedicine of PLL dendrimers, their physico-chemical properties have been studied in a few works in comparison with commercially available PAMAM dendrimers

Summary

Introduction

Dendrimers are spherical, regularly branched macromolecules [1,2]. They have a central core, branched repeating units, and a large number of terminal groups which are available for functionalization. PLL dendrimers are more suitable as antibacterial and antiviral agents [14], and as drug [15,16,17,18] and gene [19,20] delivery vehicles [21]. They have antiangiogenic properties that help to inhibit tumor growth [22]. The systematic studies of a hydrodynamic radius and Polymers 2020, 12, 1657; doi:10.3390/polym12081657 www.mdpi.com/journal/polymers

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