Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH

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 t...

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Autores principales:	Valeriy V. Bezrodnyi, Sofia E. Mikhtaniuk, Oleg V. Shavykin, Igor M. Neelov, Nadezhda N. Sheveleva, Denis A. Markelov
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	peptide dendrimer pH responsive spacers molecular dynamics simulation histidine–histidine pairing nanocontainer capacity Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/d29294a8a720488abdfb868356fcb48f
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spelling	oai:doaj.org-article:d29294a8a720488abdfb868356fcb48f2021-11-11T18:32:19ZSize and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH10.3390/molecules262165521420-3049https://doaj.org/article/d29294a8a720488abdfb868356fcb48f2021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6552https://doaj.org/toc/1420-3049Novel 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.Valeriy V. BezrodnyiSofia E. MikhtaniukOleg V. ShavykinIgor M. NeelovNadezhda N. ShevelevaDenis A. MarkelovMDPI AGarticlepeptide dendrimerpH responsive spacersmolecular dynamics simulationhistidine–histidine pairingnanocontainer capacityOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6552, p 6552 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	peptide dendrimer pH responsive spacers molecular dynamics simulation histidine–histidine pairing nanocontainer capacity Organic chemistry QD241-441
spellingShingle	peptide dendrimer pH responsive spacers molecular dynamics simulation histidine–histidine pairing nanocontainer capacity Organic chemistry QD241-441 Valeriy V. Bezrodnyi Sofia E. Mikhtaniuk Oleg V. Shavykin Igor M. Neelov Nadezhda N. Sheveleva Denis A. Markelov Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH
description	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.
format	article
author	Valeriy V. Bezrodnyi Sofia E. Mikhtaniuk Oleg V. Shavykin Igor M. Neelov Nadezhda N. Sheveleva Denis A. Markelov
author_facet	Valeriy V. Bezrodnyi Sofia E. Mikhtaniuk Oleg V. Shavykin Igor M. Neelov Nadezhda N. Sheveleva Denis A. Markelov
author_sort	Valeriy V. Bezrodnyi
title	Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH
title_short	Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH
title_full	Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH
title_fullStr	Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH
title_full_unstemmed	Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH
title_sort	size and structure of empty and filled nanocontainer based on peptide dendrimer with histidine spacers at different ph
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/d29294a8a720488abdfb868356fcb48f
work_keys_str_mv	AT valeriyvbezrodnyi sizeandstructureofemptyandfillednanocontainerbasedonpeptidedendrimerwithhistidinespacersatdifferentph AT sofiaemikhtaniuk sizeandstructureofemptyandfillednanocontainerbasedonpeptidedendrimerwithhistidinespacersatdifferentph AT olegvshavykin sizeandstructureofemptyandfillednanocontainerbasedonpeptidedendrimerwithhistidinespacersatdifferentph AT igormneelov sizeandstructureofemptyandfillednanocontainerbasedonpeptidedendrimerwithhistidinespacersatdifferentph AT nadezhdansheveleva sizeandstructureofemptyandfillednanocontainerbasedonpeptidedendrimerwithhistidinespacersatdifferentph AT denisamarkelov sizeandstructureofemptyandfillednanocontainerbasedonpeptidedendrimerwithhistidinespacersatdifferentph
_version_	1718431852548587520

Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH

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