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

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dc.contributor.authorOnami, Yuika
dc.contributor.authorKoya, Ryousuke
dc.contributor.authorKawasaki, Takayasu
dc.contributor.authorAizawa, Hiroki
dc.contributor.authorNakagame, Ryo
dc.contributor.authorMiyagawa, Yoshito
dc.contributor.authorHaraguchi, Tomoyuki
dc.contributor.authorAkitsu, Takashiro
dc.contributor.authorTsukiyama, Koichi
dc.contributor.authorAlcolea Palafox, Mauricio
dc.date.accessioned2023-06-17T12:36:25Z
dc.date.available2023-06-17T12:36:25Z
dc.date.issued2019-06-11
dc.description.abstractAn 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.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.statuspub
dc.eprint.idhttps://eprints.ucm.es/id/eprint/66281
dc.identifier.doi10.3390/ijms20112846
dc.identifier.issn1422-0067
dc.identifier.officialurlhttps://doi.org/10.3390/ijms20112846
dc.identifier.relatedurlhttps://www.mdpi.com/1422-0067/20/11/2846
dc.identifier.urihttps://hdl.handle.net/20.500.14352/12606
dc.issue.number11
dc.journal.titleInternational Journal of Molecular Sciences
dc.language.isoeng
dc.page.initial2846
dc.publisherMDPI
dc.rightsAtribución 3.0 España
dc.rights.accessRightsopen access
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/es/
dc.subject.keywordTD-DFT
dc.subject.keywordIR-FEL
dc.subject.keywordhuman serum albumin
dc.subject.keywordamino acid derivative
dc.subject.keywordSchiff base
dc.subject.keywordZn(II) complex
dc.subject.ucmQuímica física (Química)
dc.titleInvestigation by DFT Methods of the Damage of Human Serum Albumin Including Amino Acid Derivative Schiff Base Zn(II) Complexes by IR-FEL Irradiation
dc.typejournal article
dc.volume.number20
dspace.entity.typePublication
relation.isAuthorOfPublication1163c7a4-e779-417f-867c-a6e963e4525e
relation.isAuthorOfPublication.latestForDiscovery1163c7a4-e779-417f-867c-a6e963e4525e
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