Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH
| Autor: | Sofia E Mikhtaniuk, Valeriy V Bezrodnyi, Oleg V. Shavykin, Denis A. Markelov, Nadezhda N. Sheveleva, Igor M. Neelov |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Dendrimers
Surface Properties peptide dendrimer Pharmaceutical Science Organic chemistry Protonation Article Analytical Chemistry chemistry.chemical_compound Molecular dynamics QD241-441 nanocontainer capacity Dendrimer Drug Discovery Imidazole Molecule Histidine Physical and Theoretical Chemistry Particle Size histidine–histidine pairing chemistry.chemical_classification Molecular Structure Nanocontainer Hydrogen-Ion Concentration Crystallography molecular dynamics simulation chemistry Chemistry (miscellaneous) Molecular Medicine Nanoparticles Counterion Peptides pH responsive spacers |
| Zdroj: | Molecules Volume 26 Issue 21 Molecules, Vol 26, Iss 6552, p 6552 (2021) |
| ISSN: | 1420-3049 |
| Popis: | Novel peptide dendrimer with Lys-2His repeating units was recently synthesized, studied by NMR (Molecules, 2019, 24, 2481) and tested as a nanocontainer for siRNA delivery (Int. J. Mol. Sci., 2020, 21, 3138). Histidine amino acid residues were inserted in the spacers of this dendrimer. Increase of their charge with a pH decrease turns a surface-charged dendrimer into a volume-charged one and should change all properties. In this paper, the molecular dynamics simulation method was applied to compare the properties of the dendrimer in water with explicit counterions at two different pHs (at normal pH with neutral histidines and at low pH with fully protonated histidines) in a wide interval of temperatures. We obtained that the dendrimer at low pH has essentially larger size and size fluctuations. The electrostatic properties of the dendrimers are different but they are in good agreement with the theoretical soft sphere model and practically do not depend on temperature. We have shown that the effect of pairing of side imidazole groups is much stronger in the dendrimer with neutral histidines than in the dendrimer with protonated histidines. We also demonstrated that the capacity of a nanocontainer based on this dendrimer with protonated histidines is significantly larger than that of a nanocontainer with neutral histidines. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
| Nepřihlášeným uživatelům se plný text nezobrazuje | K zobrazení výsledku je třeba se přihlásit. |