Article info.

ABSTRACT

Received 04 Mar 2018
Revised 18 May 2018

Accepted 30 Nov 2018

Density functional theory is employed to examine the interactions of copper(II) ion and glycyl-L-histidyl-L-lysine tripeptide in both gas phase and aqueous solution. Thermodynamic parameters, electronic structures, and bonding characteristics of the complexes are investigated by using the hybrid functional B3LYP in conjunction with the basis set 6-311++G(d,p). Computed results show that copper(II) ions prefer binding to the peptide via the glycine amino nitrogen, the deprotonated amide nitrogen of glycine–histidine peptide bond, the non-deprotonated amide nitrogen of histidine–lysine peptide bond, and the lysine carboxylate oxygen. The interaction is strongly dominated by electrostatic effects, namely hydrogen bond contributions.

Keywords

B3LYP, Cu-GHK complex, Density Functional Theory, GHK peptide, IEF-PCM

Cited as: Nhat, P.V., 2018. A DFT study of copper(II) binding to glycyl-L-histidyl-L-Lysine tripeptide. Can Tho University Journal of Science. 54(8): 160-167.