Molecular Dynamics Simulation of Lysine Dendrimer and Oppositely Charged Semax Peptides

Abstract

The possibility of complex formation by lysine dendrimer and therapeutic Semax peptides was investigated using molecular dynamics method. Dendrimers are often used for drug and biological molecules delivery (e.g., DNA, peptides, and polysaccharides) to different target cells. It was also shown that lysine dendrimer could penetrate blood brain barrier. Since lysine dendrimers also are less toxic than other synthetic dendrimers (e.g., polyamidoamine dendrimer), two systems containing this dendrimer and 8 or 16 oppositely charged Semax peptides were studied. It was obtained that stable complexes consisting of dendrimer and peptides formed and structures of these complexes were investigated. These complexes can be used in future for delivery of Semax peptides to brain since these peptides has significant antioxidant, antihypoxic and neuroprotective effects.