Interaction of Lysine Dendrigraft of 2nd Generation and Semax Peptide. Molecular Dynamics Simulation

摘要

Lysine dendrigrafts are often used for drug and other molecules delivery (e.g., DNA, peptides, and polysaccharides) to different target cells. Therapeutic Semax peptide was selected as a model peptide in this study because it belongs to a class of regulatory peptides and has an antioxidant, antihypoxic and neuroprotective properties. As, it is known that lysine dendrigrafts could penetrate blood brain barrier, it can be assumed that this delivery system will increase peptide's bioavailability. Also dendrigrafts are nontoxic and biodegradable. The complex formation by lysine dendrigraft and therapeutic Semax peptide was investigated using molecular dynamics method. It is known that electrostatic interaction are very important for the complex formation. In the case of lysine dendrigraft there are strong electrostatic interaction between its positively charged end groups (NH3+) and negatively charged amino acid side groups (COO-) of Semax. It was shown that stable complexes consisting of dendrigraft and peptides formed and structures of these complexes were investigated. Similar complexes can be used in future for delivery of other peptides to brain.