Abstract: Previously, it was shown that several short bioactive peptides, containing GluAsp (ED) sequence, can modulate gene expression and promote normalization of the function of different organs. In this work, we use Molecular dynamics simulations of the interaction between bioactive GlyGluAsp (GED) peptide molecules and a second-generation lysine dendrimer containing arginine-histidine (ArgHis) spacers. Unlike prior simulations involving charged double lysine or arginine (LysLys, ArgArg), neutral double hydrophobic (LeuLeu, AlaAla, GlyGly), and double pH-dependent (HisHis) spacers, this study focuses on dendrimers with HisArg spacers, where amino acids in the spacer are different, and histidine charge varies with pH. The simulation modeled the interaction of GlyGluAsp tripeptide and LysArgHis (KRH) dendrimer at two pH levels: (a) where histidine residues remain noncharged, and (b) where histidines are fully protonated. Results indicate that protonated histidines enable the dendrimer to carry a higher number of GED molecules, suggesting enhanced loading capacity at lower pH levels.

Keywords: Peptide dendrimers, oligopeptides, complexes, MD simulation, nanocontainer, drug delivery

Pages: 181-187