A DFT study of copper(II) binding to glycyl-L-histidyl-L-Lysine tripeptide

Pham Vu Nhat *

* Corresponding author (nhat@ctu.edu.vn)

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Received: 04 Mar 2018
Revised: 18 May 2018
Accepted: 30 Nov 2018
Published: 03 Nov 2018
DOI: 10.22144/ctu.jen.2018.052
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Pham, V. N. (2018). A DFT study of copper(II) binding to glycyl-L-histidyl-L-Lysine tripeptide. CTU Journal of Innovation and Sustainable Development , 54(10), 160-167. https://doi.org/10.22144/ctu.jen.2018.052
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No. 10 (2018)

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Abstract

Density functional theory (DFT) 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: GHK peptide, Cu-GHK complex, Density Functional Theory, B3LYP, IEF-PCM

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