DOI: 10.17586/2226-1494-2018-18-4-595-605


COMPUTER MODELING OF INTERACTION OF LYSINE DENDRIMER WITH EPITHALON PEPTIDES

D. N. Khamidova , A. V. Popovа, V. V. Bezrodny, S. E. Mikhtanyuk, E. V. Popova, I. M. Neelov, F. Leermakers


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For citation: Khamidova D.N., Popova A.V., Bezrodnyi V.V., Mikhtanyuk S.E., E.V. Popova, Neelov I.M., Leermakers F. Computer modeling of interaction of lysine dendrimer with epithalon peptides. Scientific and Technical Journal of Information Technologies, Mechanics and Optics, 2018, vol. 18, no. 4, pp. 595–605 (in Russian). doi: 10.17586/2226-1494-2018-18-4-595-605

Abstract

Subject of Study.Dendrimers are hyperbranched polymeric molecules that regularly branch from a single center. Dendrimers are used in biomedical applications to deliver drugs and genetic material to cells. The present work considers the study of the formation of lysine dendrimer complexes with therapeutic tetrapeptides and the equilibrium properties of the complex. Two systems were studied consisting of one second-generation lysine dendrimer and 16 tetrapeptides. In the first case, the system consisted of a dendrimer and 16 free molecules of Epithalon peptide. In the second case, the system consisted of a dendrimer and 16 chemically bound to its ends  Epithalon peptide molecules. Method. The study was carried out by computer simulation by the molecular dynamics method. Main Results. The sizes and internal structure of the complex and conjugate of peptide molecules with dendrimer were compared. It is found that in the case of free Epithalon, peptide molecules are adsorbed not only on the surface but can also penetrate into the dendrimer to form a stable complex with it. In the case of a conjugate, the peptides penetrate less into the dendrimer, but, being mainly on the dendrimer surface, they compress the dendrimer inwards, forming a more compact structure than the structure of complex. Practical Relevance. Such complexes and conjugates can be used in the future to deliver various therapeutic peptides and other drug molecules to target organs


Keywords: lysine dendrimers, Epithalon peptide, computer simulation, molecular dynamics method

Acknowledgements. This work was financially supported by the Government of the Russian Federation (grant 08-08). All calculations were carried out on the supercomputer "Lomonosov" in supercomputer center of Moscow State University.

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