Research Papers: General

DFT:B3LYP/3-21G theoretical insights on the confocal Raman experimental observations in skin dermis of healthy young, healthy elderly, and diabetic elderly women

[+] Author Affiliations
Claudio Alberto Téllez Soto, Liliane Pereira, Laurita dos Santos, Ramu Rajasekaran, Priscila Fávero, Airton Abrahão Martin

University of Paraiba Valley, Institute of Research and Development, Laboratory of Biomedical Vibrational Spectroscopy, São José dos Campos, 12244-000 São Paulo, Brazil

J. Biomed. Opt. 21(12), 125002 (Dec 08, 2016). doi:10.1117/1.JBO.21.12.125002
History: Received May 20, 2016; Accepted November 14, 2016
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Abstract.  In the confocal Raman spectra of skin dermis, the band area in the spectral region of proline and hydroxyproline varies according to the age and health condition of the volunteers, classified as healthy young women, healthy elderly women, and diabetic elderly women. Another observation refers to the intensity variation and negative Raman shift of the amide I band. To understand these effects, we adopted a model system using the DFT/B3LYP:3-21G procedure, considering the amino acid chain formed by glycine, hydroxyproline, proline, and alanine, which interacts with two and six water molecules. Through these systems, polarizability variations were analyzed to correlate its values with the observed Raman intensities of the three groups of volunteers and to assign the vibrational spectra of the skin dermis. As a way to correlate other experimental trends, we propose a model of chemical reaction of water interchange between the bonding amino acids, in which water molecules are attached with glucose by hydrogen bonds. The theoretical results are in accordance with the observed experimental trends.

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© 2016 Society of Photo-Optical Instrumentation Engineers

Citation

Claudio Alberto Téllez Soto ; Liliane Pereira ; Laurita dos Santos ; Ramu Rajasekaran ; Priscila Fávero, et al.
"DFT:B3LYP/3-21G theoretical insights on the confocal Raman experimental observations in skin dermis of healthy young, healthy elderly, and diabetic elderly women", J. Biomed. Opt. 21(12), 125002 (Dec 08, 2016). ; http://dx.doi.org/10.1117/1.JBO.21.12.125002


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