Molecular dynamics simulation of complexes of lysine dendrimer and dendrigraft with AENG tetrapeptide

Computer simulation of complexes of lysine dendrimer and dendrigraft with therapeutic AENG tetrapeptide was carried out using molecular dynamics simulation method. Dendrimers were tested earlier for drug and gene delivery to different cells.. In this study two systems consisting of one lysine dendrimer or dendrigraft of the second generation and 16 tetrapeptides were studied.. It was obtained that in both cases the peptide molecules become adsorbed by branched lysine molecules and forms stable nanocomplex with them. The size and internal structure of the nanocomplexes were compared. Similar complexes and conjugates could be used in future for delivery of different therapeutic peptides to the target organs. Key-Words lysine dendrimers and dendrigrafts, tetrapeptides, complex, molecular dynamics simulation