Interaction of lysine dendrimer with 8 and 16 molecules of EDR peptide

Dendrimers are frequently used for drug molecules delivery to different cells or organs. In our previous papers we used computer simulation to study the complex formation between dendrimers and dendrigrafts with different short regulatory peptides. The goal of present paper is to study interaction and the possibility of complex formation between lysine dendrimer and molecules of therapeutic EDR peptide. The system consisting of one lysine dendrimer of the second generation and 8 or 16 therapeutic EDR peptide molecules in water with explicit counterions was studied by computer simulation. The method of molecular dynamics and full atomic model were used for this goal. It was obtained that EDR peptide molecules become adsorbed by lysine dendrimer and form stable complex with it. Structure and conformational properties of this complex were studied. It was demonstrated that formation of complex occurs mainly due to electrostatic interaction between oppositely charged dendrimer and peptide molecules. Such complexes could be used in future for delivery of these or similar peptide molecules to the targeted tissues and organs.