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Molecular modeling and OCT monitoring of optical clearing of human skin
Russian version
Berezin K. V. 1, Grabarchuk E.V. 2, Lichter A. M.2, Dvoretski K. N. 3, Surkov Yu.I. 1,4, Tuchin V. V. 1,4
1Department of Physics, Saratov State University, Saratov, Russia
2 Astrakhan Tatishchev State University, Astrakhan, Russia
3Saratov State Medical University named after V. I. Razumovsky, Saratov, Russia
4Science Medical Center, Saratov State University, Saratov. Russia
Email: berezinkv@yandex.ru, likhter@bk.ru, dcn@yandex.ru, surkov9898@gmail.com, tuchinvv@mail.ru
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Using an optical coherence tomograph, the results of immersion optical clearing of human skin in vivo using an aqueous solution of glucosamine hydrochloride as a clearing agent were obtained. To assess the effectiveness of optical clearing, we determined the rate of decrease in the light scattering coefficient obtained using an averaged A-scan - a tomograph image in the dermis at a depth of 350 to 700 μm. Complex molecular modeling was carried out, which includes methods of classical molecular dynamics and methods of quantum chemistry HF/STO3G/DFT/B3LYP/6-311G(d) of intermolecular interaction of a number of clearing agents related to amino and imino sugars (glucosamine, galactosamine, 1-deoxynojirimycin) with fragment of collagen peptide (GPH)3. Correlations have been established between the efficiency of optical clearing and such theoretical parameters as the average number of hydrogen bonds formed between clearing agents and a fragment of collagen peptide (GPH)3 and the energy of intermolecular interaction of clearing agents with the same peptide. Using the constructed correlation, the optical clearing efficiency values for the molecules of glucosamine, galactosamine and 1-deoxynojirimycin were predicted. Keywords: molecular modeling, optical clearing of human skin, hydrogen bonds, molecular dynamics, quantum chemistry, amino sugars.
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