Abstract
Molecular docking and quantum chemistry (PM6 and DFT/B3LYP) methods have been used to investigate the interaction of a number of biological tissue immersion clearing agents (PEG200, PEG300 and PEG400) with collagen mimetic peptides (GPH) 3 . Correlations between the rate (efficiency) of optical clearing and the energy of complex formation are established.
Highlights
The use of modern methods of biomedical optics and photomedicine for the diagnosis and treatment of diseases is experiencing difficulties due to the fact that the skin and many other tissues have strong light scattering in the visible and near-infrared regions
Wen et al [13] explored the mechanism of optical clearing of the skin using glycerol as a clearing agent to improve second harmonic generation (SHG) imaging
In order to establish a correlation between the rate of optical clearing of tissue and the parameter of intermolecular interaction, the interaction of a number of immersion clearing agents with collagen mimetic peptides (GPH)3 using molecular docking and quantum chemistry methods (PM6 and DFT/B3LYP) is studied
Summary
The use of modern methods of biomedical optics and photomedicine for the diagnosis and treatment of diseases is experiencing difficulties due to the fact that the skin and many other tissues have strong light scattering in the visible and near-infrared regions. The authors note that dehydration is only one of the possible mechanisms leading to better optical transparency of tissues Conducting research in this area opens the way to understanding the essence of optical clearing processes at the molecular level, which, in turn, offers the use of new active clearing agents with desired properties. In this regard, in order to establish a correlation between the rate (efficiency) of optical clearing of tissue and the parameter of intermolecular interaction (energy of complex formation), the interaction of a number of immersion clearing agents (polyethylene glycols) with collagen mimetic peptides (GPH) using molecular docking and quantum chemistry methods (PM6 and DFT/B3LYP) is studied. PEG is actively used in medicine and cosmetology as a base for ointments, registered as a food additive E1521, applied as a solvent, extractant, preservative, as well as a strong osmotic
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