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Immersion skin clearing using an aqueous urea solution: optical coherence tomography data and molecular modeling
Russian version
Berezin K. V. 1, Stepanovich E. Yu. 2, Likhter A. M.2, Dvoretsky K. N. 3, Grabarchuk E. V. 2, Yanina I. Yu. 1,4, Tuchin V. V. 1,4,5
1Saratov State University, Saratov, Russia
2Astrakhan State University, Astrakhan, Russia
3Saratov State Medical University named after V. I. Razumovsky, Saratov, Russia
4Tomsk State University, Tomsk, Russia
5 Institute of Precision Mechanics and Control of the Russian Academy of Sciences, Saratov, Russia
Email: berezinkv@yandex.ru, teshn712@mail.ru, likhter@bk.ru, dcn@yandex.ru, kof_712@mail.ru, irina-yanina@yandex.ru, tuchinvv@mail.ru
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Using optical coherence tomography, we obtained results from immersion optical clearing of human skin in vivo using a 50 % aqueous urea solution as the immersion agent. To assess the effectiveness of optical clearing, we determined the rate of change of the light scattering coefficient using an averaged A-scan of the optical coherence tomography signal in a dermal region at a depth of 350 to 700 μm. Molecular modeling using full-atom molecular dynamics (GROMACS) methods determined the effect of a 50 % aqueous urea solution on the spatial volume of a collagen microfibril fragment. 5((GPH)12)3 Using HF/STO3G/DFT/B3LYP/6-311G(d) quantum chemistry methods, the intermolecular interaction energy in a urea complex with a collagen peptide fragment ((GPH)3)2 was calculated. The parameters of the regression equation relating the optical clearing efficiency to the intermolecular interaction energy were refined. The thermodynamics of the hydrogen bonds formed during the interaction of urea with the collagen peptide and water molecules was discussed. Keywords: Molecular modeling, optical clearing of human skin, hydrogen bond thermodynamics, molecular dynamics, quantum chemistry, urea.
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