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...
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MDPI AG
2023-01-01
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| Series: | International Journal of Molecular Sciences |
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| author | Oleg V. Shavykin Sofia E. Mikhtaniuk Emil I. Fatullaev Igor M. Neelov Frans A. M. Leermakers Mariano E. Brito Christian Holm Oleg V. Borisov Anatoly A. Darinskii |
| author_facet | Oleg V. Shavykin Sofia E. Mikhtaniuk Emil I. Fatullaev Igor M. Neelov Frans A. M. Leermakers Mariano E. Brito Christian Holm Oleg V. Borisov Anatoly A. Darinskii |
| author_sort | Oleg V. Shavykin |
| collection | DOAJ |
| 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 <i>G</i> in the hybrid molecule. For a small number of generations (up to <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>G</mi><mo>=</mo><mn>3</mn></mrow></semantics></math></inline-formula>), a standard double electric layer is observed. For a larger number of generations (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>G</mi><mo>=</mo><mn>4</mn></mrow></semantics></math></inline-formula>), 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. |
| first_indexed | 2024-03-11T09:43:03Z |
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| language | English |
| last_indexed | 2024-03-11T09:43:03Z |
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| spelling | doaj.art-aaa9da1109284156a15efe01b22779002023-11-16T16:52:08ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-01-01243207810.3390/ijms24032078Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-AssemblingOleg V. Shavykin0Sofia E. Mikhtaniuk1Emil I. Fatullaev2Igor M. Neelov3Frans A. M. Leermakers4Mariano E. Brito5Christian Holm6Oleg V. Borisov7Anatoly A. Darinskii8School of Computer Technologies and Control, St. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University), Kronverkskiy pr. 49, 197101 St. Petersburg, RussiaSchool of Computer Technologies and Control, St. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University), Kronverkskiy pr. 49, 197101 St. Petersburg, RussiaSchool of Computer Technologies and Control, St. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University), Kronverkskiy pr. 49, 197101 St. Petersburg, RussiaSchool of Computer Technologies and Control, St. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University), Kronverkskiy pr. 49, 197101 St. Petersburg, RussiaPhysical Chemistry and Soft Matter, Wageningen University, 6703 NB Wageningen, The NetherlandsInstitute for Computational Physics, University of Stuttgart, D-70569 Stuttgart, GermanyInstitute for Computational Physics, University of Stuttgart, D-70569 Stuttgart, GermanyInstitute of Macromolecular Compounds of the Russian Academy of Sciences, 199004 St. Petersburg, RussiaInstitute of Macromolecular Compounds of the Russian Academy of Sciences, 199004 St. Petersburg, RussiaIn 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 <i>G</i> in the hybrid molecule. For a small number of generations (up to <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>G</mi><mo>=</mo><mn>3</mn></mrow></semantics></math></inline-formula>), a standard double electric layer is observed. For a larger number of generations (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>G</mi><mo>=</mo><mn>4</mn></mrow></semantics></math></inline-formula>), 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.https://www.mdpi.com/1422-0067/24/3/2078drug delivery systemspeptide dendrimerself-assemblycomputer simulationself consistent fieldelectrical double layer |
| spellingShingle | Oleg V. Shavykin Sofia E. Mikhtaniuk Emil I. Fatullaev Igor M. Neelov Frans A. M. Leermakers Mariano E. Brito Christian Holm Oleg V. Borisov Anatoly A. Darinskii Hybrid Molecules Consisting of Lysine Dendrons with Several Hydrophobic Tails: A SCF Study of Self-Assembling International Journal of Molecular Sciences drug delivery systems peptide dendrimer self-assembly computer simulation self consistent field electrical double layer |
| 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 | drug delivery systems peptide dendrimer self-assembly computer simulation self consistent field electrical double layer |
| url | https://www.mdpi.com/1422-0067/24/3/2078 |
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