Computer Simulation of Complex of Lysine Dendrimer with Molecules of Therapeutic KED Peptide

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Abstract: Lysine dendrimers could be used for drug and gene delivery to different target cells and organs. Delivery of other bioactive molecules by dendrimers, for example, short regulatory peptides consisting of several aminoacid residues is also possible. The goal of present paper is to study the possibility of complex formation between lysine dendrimer of 2nd generation and 8 or 16 molecules of KED peptide and compare results for these two cases. Two systems containing one dendrimer of second generation and 8 or 16 oppositely charged molecules of KED peptide in water with explicit counterions were studied by the method of molecular dynamics with full atomic details. It was obtained that dendrimer of 2nd generation can adsorb not more than 10-11 molecules of KED peptide simultaneously.

WSEAS Transactions on Biology and Biomedicine, ISSN / E-ISSN: 1109-9518 / 2224-2902, Volume 16, 2019, Art. #7

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I. M. Neelov, M. Y. Ilyash, V. V. Bezrodnyi, E. I. Fatullaev, S. E. Miktaniuk, "Computer Simulation of Complex of Lysine Dendrimer with Molecules of Therapeutic KED Peptide," WSEAS Transactions on Biology and Biomedicine, vol. 16, pp. 56-60, 2019, DOI:
I. M. Neelov, M. Y. Ilyash, V. V. Bezrodnyi, E. I. Fatullaev, S. E. Miktaniuk. Computer Simulation of Complex of Lysine Dendrimer with Molecules of Therapeutic KED Peptide. WSEAS Transactions on Biology and Biomedicine. 2019;16:56-60.
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