Vibrational spectra calculation of squamous cell carcinoma in the amide band region

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dc.contributor.authorBORTOLETTO, DAIANA R.
dc.contributor.authorLIMA, CASSIO A.
dc.contributor.authorZEZELL, DENISE
dc.contributor.authorSATO, ERIKA T.
dc.contributor.authorMARTINHO, H.
dc.coverageInternacionalpt_BR
dc.date.accessioned2018-11-27T11:51:19Z
dc.date.available2018-11-27T11:51:19Z
dc.date.issued2018pt_BR
dc.description.abstractAlterations in the amide (1500–1700 cm−1) spectral region probed by Fourier-transform infrared spectroscopy (FTIR) have been reported comparing tumor and normal tissues. Usually, bands in this range are assigned to the so-called Amide I, II, and III vibrations which provide pieces of information concerning peptide bonds and secondary structure (α-helix, β-sheet) of proteins. Proteins folding changes due to tumoral process are usually considered to qualitatively explain the observed differences between tumor and normal tissues. In this paper, the observed changes in the FTIR spectra of squamous cell carcinoma compared to normal tissues were analyzed by First-Principles Density Functional Theory vibrational calculations. Computational models for skin and prototype β-sheet model were employed. Our findings shown that predominates conjugated Amide I + Amide II, Amide V, methylene torsions, and ring side chains torsions and swings vibrations in this region. We also notice the lack of evidence concerning changes in the secondary structure of the β-sheet peptidic model to explain the spectral differences. In fact, we concluded that the proline amino acid has the main rule to explain the data in this region being it responsible for the strong coupling between vibrations instead of water.pt_BR
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.sponsorshipIDCNPq: 311146/2015-5pt_BR
dc.description.sponsorshipIDFAPESP: 11/19924-2pt_BR
dc.format.extent135-139pt_BR
dc.identifier.citationBORTOLETTO, DAIANA R.; LIMA, CASSIO A.; ZEZELL, DENISE; SATO, ERIKA T.; MARTINHO, H. Vibrational spectra calculation of squamous cell carcinoma in the amide band region. <b>Vibrational Spectroscopy</b>, v. 97, p. 135-139, 2018. DOI: <a href="https://dx.doi.org/10.1016/j.vibspec.2018.06.007">10.1016/j.vibspec.2018.06.007</a>. Disponível em: http://repositorio.ipen.br/handle/123456789/29282.
dc.identifier.doi10.1016/j.vibspec.2018.06.007pt_BR
dc.identifier.issn0924-2031pt_BR
dc.identifier.orcidaguardandopt_BR
dc.identifier.orcidaguardandopt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-7404-9606
dc.identifier.percentilfi38.46pt_BR
dc.identifier.percentilfiCiteScore40.00
dc.identifier.urihttp://repositorio.ipen.br/handle/123456789/29282
dc.identifier.vol97pt_BR
dc.relation.ispartofVibrational Spectroscopypt_BR
dc.rightsopenAccesspt_BR
dc.subjectcarcinomas
dc.subjecttumor cells
dc.subjectbiopsy
dc.subjectfiber optics
dc.subjectspectroscopy
dc.subjectcomputer codes
dc.subjectsimulation
dc.subjectmelanomas
dc.subjectvibrational states
dc.titleVibrational spectra calculation of squamous cell carcinoma in the amide band regionpt_BR
dc.typeArtigo de periódicopt_BR
dspace.entity.typePublication
ipen.autorDENISE MARIA ZEZELL
ipen.autorCASSIO APARECIDO LIMA
ipen.codigoautor693
ipen.codigoautor11396
ipen.contributor.ipenauthorDENISE MARIA ZEZELL
ipen.contributor.ipenauthorCASSIO APARECIDO LIMA
ipen.date.recebimento18-11pt_BR
ipen.identifier.fi1.861pt_BR
ipen.identifier.fiCiteScore2.6
ipen.identifier.ipendoc25069pt_BR
ipen.identifier.iwosWoSpt_BR
ipen.identifier.ods3
ipen.range.fi1.500 - 2.999
ipen.range.percentilfi25.00 - 49.99
ipen.type.genreArtigo
relation.isAuthorOfPublicationa565f8ad-3432-4891-98c0-a587f497db21
relation.isAuthorOfPublication72af3b0f-7d99-44eb-a234-9027c26dc589
relation.isAuthorOfPublication.latestForDiscovery72af3b0f-7d99-44eb-a234-9027c26dc589
sigepi.autor.atividadeLIMA, CASSIO A.:11396:920:Npt_BR
sigepi.autor.atividadeZEZELL, DENISE:693:920:Npt_BR
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