Raman spectra simulation of antiplatelet drug-platelet interaction using DFT.

The paper reflects the results of molecular docking and mathematical DFT simulation for antiplatelet drugs and the target platelet receptor/ferment interaction in the limited area. The results of Raman spectra simulation are implemented and obtained from the interaction of the clopidogrel metabolite of the P2Y12 receptor. The interaction of aspirin with the COX-1 enzyme was also investigated. As a result, theoretical Raman spectra of the drug-receptor area were obtained. The theoretical data were compared with the experimental SERS results. The characteristic bands corresponding to metabolite/ferment and antiplatelet drug vibrations were clarified. The prospects of obtaining results for pathologies based on platelet conformations during cardiovascular diseases have been demonstrated.

Measurement and Modeling of the Optical Properties of Adipose Tissue in the Terahertz Range: Aspects of Disease Diagnosis.

In this paper, the measurement and modeling of optical properties in the terahertz (THz) range of adipose tissue and its components with temperature changes were performed. Spectral measurements were made in the frequency range 0.25-1 THz. The structural models of main triglycerides of fatty acids are constructed using the B3LYP/6-31G(d) method and the Gaussian03, Revision B.03 program. The optical density (OD) of adipose tissue samples decreases as temperature increases, which can be associated mostly with the dehydration of the sample. Some inclusion of THz wave scattering suppression into the OD decrease can also be expected due to refractive index matching provided by free fatty acids released from adipocytes at thermally induced cell lipolysis. It was shown that the difference between the THz absorption spectra of water and fat makes it possible to estimate the water content in adipose tissue. The proposed model was verified on the basis of molecular modeling and a comparison with experimental data for terahertz spectra of adipose tissue during its heating. Knowing the exact percentage of free and bound water in adipose tissue can help diagnose and monitor diseases, such as diabetes, obesity, and cancer.

Measurement of tissue optical properties in the context of tissue optical clearing.

Nowadays, dynamically developing optical (photonic) technologies play an ever-increasing role in medicine. Their adequate and effective implementation in diagnostics, surgery, and therapy needs reliable data on optical properties of human tissues, including skin. This paper presents an overview of recent results on the measurements and control of tissue optical properties. The issues reported comprise a brief review of optical properties of biological tissues and efficacy of optical clearing (OC) method in application to monitoring of diabetic complications and visualization of blood vessels and microcirculation using a number of optical imaging technologies, including spectroscopic, optical coherence tomography, and polarization- and speckle-based ones. Molecular modeling of immersion OC of skin and specific technique of OC of adipose tissue by its heating and photodynamic treatment are also discussed.

Molecular modeling of immersion optical clearing of biological tissues.

The interaction of six low-molecular tissue-clearing agents (1,2 and 1,3-propanediol, ethylene glycol, glycerol, xylitol, sorbitol) with the collagen mimetic peptide (GPH)3 was studied by applying the methods of classical molecular dynamics (GROMACS), molecular docking (AutoDock Vina) and quantum chemistry (PM6 and B3LYP). The spatial configurations of intermolecular complexes were determined and interaction energies calculated. The dependence of the volume occupied by the collagen peptide on the clearing agent concentration in an aqueous solution was calculated. This dependence is not linear, and has a maximum for almost all the agents in the study. The correlations between the optical clearing potential and intermolecular interactions parameters, such as the time of an agent being in a hydrogen-bonded state, and the relative probability of formation of double hydrogen bonds and interaction energies, were determined. Using the correlations determined, we predicted the numeric value of the optical clearing potential of dextrose molecules in rat skin, which correlates with experimental data. A molecular mechanism of tissue optical clearing within the post-diffusion stage is suggested. Graphical abstract The molecular modeling of the interaction between clearing agents and collagen.