DOI: 10.17586/2226-1494-2016-16-4-716-724


MOLECULAR DYNAMICS SIMULATION OF LYSINE DENDRIMER AND SEMAX PEPTIDES INTERACTION

E. V. Popova, O. V. Shavykin , I. M. Neelov, F. Leermakers


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Article in Russian

For citation: Popova E.V., Shavykin O.V., Neelov I.M., Leemakers F. Molecular dynamics simulation of lysine dendrimer and semax peptides interaction. Scientific and Technical Journal of Information Technologies, Mechanics and Optics, 2016, vol. 16, no. 4, pp. 716–724. doi: 10.17586/2226-1494-2016-16-4-716-724

Abstract

The paper deals with the possibility of complex formation of therapeutic Semax peptides with lysine dendrimer by molecular modeling methods. Dendrimers are often used for delivery of drugs and biological molecules (e.g., DNA, peptides and polysaccharides). Since lysine dendrimers are less toxic than conventional synthetic dendrimers (e.g., polyamidoamine (PAMAM) dendrimer), we chose them and studied two systems containing dendrimer and the different number of Semax peptides. The study was carried out by molecular dynamics method. It was obtained that the stable complexes were formed in both cases. The equilibrium structures of these complexes were investigated. These complexes can be used in the future in therapy of various diseases as Semax peptides have significant antioxidant, antihypoxic and neuroprotecting action.


Keywords: lysine dendrimers, Semax peptides, computer simulation, molecular dynamics method

Acknowledgements. The research was prepared with the use of supercomputer system resources of Lomonosov Moscow State University. This work was supported by grants of the Russian Federation Government 074-U01 and RFBR 16-03-00775 and 15-33-20693mol_a_ved.

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