TY - JOUR

T1 - A Molecular Dynamics Simulation of Complexes of Fullerenes and Lysine-Based Peptide Dendrimers with and without Glycine Spacers

AU - Безродный, Валерий Валерьевич

AU - Mikhtaniuk, Sofia E.

AU - Шавыкин, Олег Валерьевич

AU - Шевелева, Надежда Николаевна

AU - Маркелов, Денис Анатольевич

AU - Неелов, Игорь Михайлович

N1 - V.V. Bezrodnyi, S.E. Mikhtaniuk, O.V. Shavykin, N.N. Sheveleva, D.A. Markelov, I.M. Neelov / A Molecular Dynamics Simulation of Complexes of Fullerenes and Lysine-Based Peptide Dendrimers with and without Glycine Spacers // Int. J. Mol. Sci., 2024, 25, 691

PY - 2024/1/5

Y1 - 2024/1/5

N2 - The development of new nanocontainers for hydrophobic drugs is one of the most important tasks of drug delivery. Dendrimers with hydrophobic interiors and soluble terminal groups have already been used as drug carriers. However, the most convenient candidates for this purpose are peptide dendrimers since their interiors could be modified by hydrophobic amino acid residues with a greater affinity for the transported molecules. The goal of this work is to perform the first molecular dynamics study of the complex formation of fullerenes C60 and C70 with Lys-2Gly, Lys G2, and Lys G3 peptide dendrimers in water. We carried out such simulations for six different systems and demonstrated that both fullerenes penetrate all these dendrimers and form stable complexes with them. The density and hydrophobicity inside the complex are greater than in dendrimers without fullerene, especially for complexes with Lys-2Gly dendrimers. It makes the internal regions of complexes less accessible to water and counterions and increases electrostatic and zeta potential compared to single dendrimers. The results for complexes based on Lys G2 and Lys G3 dendrimers are similar but less pronounced. Thus, all considered peptide dendrimers and especially the Lys-2Gly dendrimer could be used as nanocontainers for the delivery of fullerenes.

AB - The development of new nanocontainers for hydrophobic drugs is one of the most important tasks of drug delivery. Dendrimers with hydrophobic interiors and soluble terminal groups have already been used as drug carriers. However, the most convenient candidates for this purpose are peptide dendrimers since their interiors could be modified by hydrophobic amino acid residues with a greater affinity for the transported molecules. The goal of this work is to perform the first molecular dynamics study of the complex formation of fullerenes C60 and C70 with Lys-2Gly, Lys G2, and Lys G3 peptide dendrimers in water. We carried out such simulations for six different systems and demonstrated that both fullerenes penetrate all these dendrimers and form stable complexes with them. The density and hydrophobicity inside the complex are greater than in dendrimers without fullerene, especially for complexes with Lys-2Gly dendrimers. It makes the internal regions of complexes less accessible to water and counterions and increases electrostatic and zeta potential compared to single dendrimers. The results for complexes based on Lys G2 and Lys G3 dendrimers are similar but less pronounced. Thus, all considered peptide dendrimers and especially the Lys-2Gly dendrimer could be used as nanocontainers for the delivery of fullerenes.

KW - peptide dendrimers

KW - drug delivery

KW - fullerenes C60 and C70

KW - complexes

KW - Glycine

KW - Lysine

KW - Dendrimers

KW - Fullerenes

KW - Molecular Dynamics Simulation

KW - Peptides

KW - Fabaceae

KW - Water

KW - fullerenes C60 and C70

KW - drug delivery

KW - peptide dendrimers

KW - complexes

UR - https://www.mendeley.com/catalogue/ce499664-92a4-3ef2-a7af-5233312b9c34/

U2 - 10.3390/ijms25020691

DO - 10.3390/ijms25020691

M3 - Article

C2 - 38255765

VL - 25

JO - International Journal of Molecular Sciences

JF - International Journal of Molecular Sciences

SN - 1422-0067

IS - 2

M1 - 691

ER -