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Investigation by DFT Methods of the Damage of Human Serum Albumin Including Amino Acid Derivative Schiff Base Zn(II) Complexes by IR-FEL Irradiation

1
Department of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, Japan
2
FEL-TUS, Tokyo University of Science, 2641 Yamazaki, Noda, Chiba 278-8510, Japan
3
Departamento de Química-Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Madrid-28040, Spain
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2019, 20(11), 2846; https://doi.org/10.3390/ijms20112846
Received: 10 May 2019 / Revised: 6 June 2019 / Accepted: 8 June 2019 / Published: 11 June 2019
(This article belongs to the Special Issue DFT Applications to Biomolecules and Complex Reactions)
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Abstract

An infrared free electron laser (IR-FEL) can decompose aggregated proteins by excitation of vibrational bands. In this study, we prepared hybrid materials of protein (human serum albumin; HSA) including several new Schiff base Zn(II) complexes incorporating amino acid (alanine and valine) or dipeptide (gly-gly) derivative moieties, which were synthesized and characterized with UV-vis, circular dichroism (CD), and IR spectra. Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were also performed to investigate vibrational modes of the Zn(II) complexes. An IR-FEL was used to irradiate HSA as well as hybrid materials of HSA-Zn(II) complexes at wavelengths corresponding to imine C=N, amide I, and amide II bands. Analysis of secondary structures suggested that including a Zn(II) complex into HSA led to the structural change of HSA, resulting in a more fragile structure than the original HSA. The result was one of the characteristic features of vibrational excitation of IR-FEL in contrast to electronic excitation by UV or visible light. View Full-Text
Keywords: TD-DFT; IR-FEL; human serum albumin; amino acid derivative; Schiff base; Zn(II) complex TD-DFT; IR-FEL; human serum albumin; amino acid derivative; Schiff base; Zn(II) complex
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Onami, Y.; Koya, R.; Kawasaki, T.; Aizawa, H.; Nakagame, R.; Miyagawa, Y.; Haraguchi, T.; Akitsu, T.; Tsukiyama, K.; Palafox, M.A. Investigation by DFT Methods of the Damage of Human Serum Albumin Including Amino Acid Derivative Schiff Base Zn(II) Complexes by IR-FEL Irradiation. Int. J. Mol. Sci. 2019, 20, 2846.

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