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A Molecular Dynamics Simulation of Complexes of Fullerenes and Lysine-Based Peptide Dendrimers with and without Glycine Spacers.
Bezrodnyi, Valeriy V; Mikhtaniuk, Sofia E; Shavykin, Oleg V; Sheveleva, Nadezhda N; Markelov, Denis A; Neelov, Igor M.
Afiliación
  • Bezrodnyi VV; Department of Physics, St. Petersburg State University, 7/9 Universitetskaya Nab., 199034 St. Petersburg, Russia.
  • Mikhtaniuk SE; Center of Chemical Engineering (CCE), St. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University), Kronverkskiy pr. 49, 197101 St. Petersburg, Russia.
  • Shavykin OV; Department of Physics, St. Petersburg State University, 7/9 Universitetskaya Nab., 199034 St. Petersburg, Russia.
  • Sheveleva NN; Center of Chemical Engineering (CCE), St. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University), Kronverkskiy pr. 49, 197101 St. Petersburg, Russia.
  • Markelov DA; Department of Mathematics, Tver State University, Sadoviy Per., 35, 170102 Tver, Russia.
  • Neelov IM; Department of Physics, St. Petersburg State University, 7/9 Universitetskaya Nab., 199034 St. Petersburg, Russia.
Int J Mol Sci ; 25(2)2024 Jan 05.
Article en En | MEDLINE | ID: mdl-38255765
ABSTRACT
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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Fulerenos / Dendrímeros / Fabaceae Idioma: En Revista: Int J Mol Sci Año: 2024 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Suiza
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Fulerenos / Dendrímeros / Fabaceae Idioma: En Revista: Int J Mol Sci Año: 2024 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Suiza