|
AUTHOR(S): Sofia E. Mikhtaniuk, Polina A. Anufrieva, Alina S. Zaitseva, Emil I. Fatullaev, Igor M. Neelov, Oleg V. Shavykin
|
TITLE |
 PDF |
ABSTRACT Ovagen is a short bioactive peptide that normalizes liver and gastrointestinal tract function. In this work, we study complexes of Ovagen peptide molecules with the KRH dendrimer containing arginine-histidine (RH) spacers and the KHR dendrimer containing histidine-arginine (HR) spacers. These dendrimersё can be used as a nanocontainer for the delivery of oppositely charged bioactive molecules, including peptides. The amino acid residues in the spacer (H and R) of each dendrimer are different, and the charge of the H residue depends on pH. Therefore, we performed molecular dynamics simulations of the complexation of 16 Ovagen molecules with the dendrimer at two different pH values: a) KRH at pH>7 with fully uncharged histidines (H) and b) KRHp at pH<5 with fully protonated (Hp) histidines; c) KHR at pH>7 with fully uncharged histidines (H) and d) KHpR at pH<5 with fully protonated (Hp) histidines in aqueous solution with explicit counterions. It was found that dendrimers with protonated histidines (KHpR and KRHp) could carry more Ovagen peptide molecules than dendrimers with neutral histidines (KHR and KRH), respectively. Moreover, Ovagen peptide molecules penetrate deeper into the dendrimer center in KHpR and KRHp dendrimers than in KHR and KRH dendrimers. |
KEYWORDS Peptide dendrimers, medicinal oligopeptides, complexes, molecular dynamics simulation |
|
Cite this paper Sofia E. Mikhtaniuk, Polina A. Anufrieva, Alina S. Zaitseva, Emil I. Fatullaev, Igor M. Neelov, Oleg V. Shavykin. (2025) Computer Simulation of Complex Formation by LysArgHis and LysHisArg Peptide Dendrimers with Ovagen Peptide Molecules. International Journal of Biology and Biomedicine, 10, 29-35 |
|
