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Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-Assembling
In this article, we used the numerical self-consistent field method of Scheutjens–Fleer to study the micellization of hybrid molecules consisting of one polylysine dendron with charged end groups and several linear hydrophobic tails attached to its root. The main attention was paid to spherical mice...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9916814/ https://www.ncbi.nlm.nih.gov/pubmed/36768408 http://dx.doi.org/10.3390/ijms24032078 |
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author | Shavykin, Oleg V. Mikhtaniuk, Sofia E. Fatullaev, Emil I. Neelov, Igor M. Leermakers, Frans A. M. Brito, Mariano E. Holm, Christian Borisov, Oleg V. Darinskii, Anatoly A. |
author_facet | Shavykin, Oleg V. Mikhtaniuk, Sofia E. Fatullaev, Emil I. Neelov, Igor M. Leermakers, Frans A. M. Brito, Mariano E. Holm, Christian Borisov, Oleg V. Darinskii, Anatoly A. |
author_sort | Shavykin, Oleg V. |
collection | PubMed |
description | In this article, we used the numerical self-consistent field method of Scheutjens–Fleer to study the micellization of hybrid molecules consisting of one polylysine dendron with charged end groups and several linear hydrophobic tails attached to its root. The main attention was paid to spherical micelles and the determination of the range of parameters at which they can appear. A relationship has been established between the size and internal structure of the resulting spherical micelles and the length and number of hydrophobic tails, as well as the number of dendron generations. It is shown that the splitting of the same number of hydrophobic monomers from one long tail into several short tails leads to a decrease in the aggregation number and, accordingly, the number of terminal charges in micelles. At the same time, it was shown that the surface area per dendron does not depend on the number of hydrophobic monomers or tails in the hybrid molecule. The relationship between the structure of hybrid molecules and the electrostatic properties of the resulting micelles has also been studied. It is found that the charge distribution in the corona depends on the number of dendron generations G in the hybrid molecule. For a small number of generations (up to [Formula: see text]), a standard double electric layer is observed. For a larger number of generations ([Formula: see text]), the charges of dendrons in the corona are divided into two populations: in the first population, the charges are in the spherical layer near the boundary between the micelle core and shell, and in the second population, the charges are near the periphery of the spherical shell. As a result, a part of the counterions is localized in the wide region between them. These results are of potential interest for the use of spherical dendromicelles as nanocontainers for drug delivery. |
format | Online Article Text |
id | pubmed-9916814 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-99168142023-02-11 Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-Assembling Shavykin, Oleg V. Mikhtaniuk, Sofia E. Fatullaev, Emil I. Neelov, Igor M. Leermakers, Frans A. M. Brito, Mariano E. Holm, Christian Borisov, Oleg V. Darinskii, Anatoly A. Int J Mol Sci Article In this article, we used the numerical self-consistent field method of Scheutjens–Fleer to study the micellization of hybrid molecules consisting of one polylysine dendron with charged end groups and several linear hydrophobic tails attached to its root. The main attention was paid to spherical micelles and the determination of the range of parameters at which they can appear. A relationship has been established between the size and internal structure of the resulting spherical micelles and the length and number of hydrophobic tails, as well as the number of dendron generations. It is shown that the splitting of the same number of hydrophobic monomers from one long tail into several short tails leads to a decrease in the aggregation number and, accordingly, the number of terminal charges in micelles. At the same time, it was shown that the surface area per dendron does not depend on the number of hydrophobic monomers or tails in the hybrid molecule. The relationship between the structure of hybrid molecules and the electrostatic properties of the resulting micelles has also been studied. It is found that the charge distribution in the corona depends on the number of dendron generations G in the hybrid molecule. For a small number of generations (up to [Formula: see text]), a standard double electric layer is observed. For a larger number of generations ([Formula: see text]), the charges of dendrons in the corona are divided into two populations: in the first population, the charges are in the spherical layer near the boundary between the micelle core and shell, and in the second population, the charges are near the periphery of the spherical shell. As a result, a part of the counterions is localized in the wide region between them. These results are of potential interest for the use of spherical dendromicelles as nanocontainers for drug delivery. MDPI 2023-01-20 /pmc/articles/PMC9916814/ /pubmed/36768408 http://dx.doi.org/10.3390/ijms24032078 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Shavykin, Oleg V. Mikhtaniuk, Sofia E. Fatullaev, Emil I. Neelov, Igor M. Leermakers, Frans A. M. Brito, Mariano E. Holm, Christian Borisov, Oleg V. Darinskii, Anatoly A. Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-Assembling |
title | Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-Assembling |
title_full | Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-Assembling |
title_fullStr | Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-Assembling |
title_full_unstemmed | Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-Assembling |
title_short | Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-Assembling |
title_sort | hybrid molecules consisting of lysine dendrons with several hydrophobic tails: a scf study of self-assembling |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9916814/ https://www.ncbi.nlm.nih.gov/pubmed/36768408 http://dx.doi.org/10.3390/ijms24032078 |
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