This review presents the state of the art in using density functional theory (DFT) to investigate the mechanism of chemical enhancement in surface enhanced Raman scattering (SERS). Computational DFT models have been shown to align well with experimental data and to be useful in their interpretation. In this context, the combined use of theoretical data and experimental SERS results can help explore the mechanisms contributing to chemical amplification. This review examines the application of DFT to estimate chemical enhancement of SERS under the following conditions: the presence of silver ions on the surface, the size and stability of metal clusters, the energy characteristics of the investigated molecule in the system from the cluster size in molecule-nanoparticle models, changes in the spatial orientation of the molecule on the nanoparticle surface depending on the concentration of molecules. Additionally, the review analyses the influence of the metal cluster shape and size in DFT calculations in simplified cluster systems. This information will be useful for researchers working with experimental SERS aspects.

The article discusses the experimental and theoretical results of studying the optical properties for planar quartz surfaces modified with gold nanostars using Surface-Enhanced Raman Spectroscopy (SERS). Surfaces functionalized with nanoparticles, prototypes of optical sensors, have been obtained. It is shown that the obtained experimental Raman signal enhancement from the dye rhodamine 6G (R6G) can be at least order 104. The paper presents the results of calculation, synthesis and study of the optical and morphological properties of such structures. A complex method for creating and evaluating the optical properties of planar nanostructures and evaluating their optical properties is proposed. The method includes the approaches based on mathematical modeling using finite differences in the time domain (FDTD - Finite-Difference Time-Domain) evaluating electromagnetic field strengths near the surfaces of star-shaped gold nanoparticles in colloidal solutions and on a silicon surface. During the simulation, we studied such parameters as the particle size, the wavelength of the exciting radiation, and the dependence of the effective amplification of the electromagnetic field on the morphological parameters of the star. The theoretical approach to the calculation of such structures is shown to be promising for the subsequent chemical synthesis described in the article and the study of optical properties. In this paper, a theoretical calculation of the parameters of the electric field and optical properties is carried out near star-shaped nanoparticles of varying sizes. These parameters were calculated by the finite difference method in the time domain. The task included finding the optimal sizes of nanoparticles as well as varying the thickness of the surface layers in order to obtain the maximum scattering values and further use of similar structures in SERS experiments. Also, within the framework of this work, syntheses of star-shaped nanoparticles was carried out, their optical and morphological properties were studied, quartz surfaces were functionalized with nanoparticles, and sensor prototypes were created in order to further assess the Raman signal amplification. Based on the results of mathematical modeling, the optimal sizes for the synthesis of star-shaped NPs were determined. Synthesis of NPs was carried out by a chemical method using seeds. To carry out the experimental part, SERS spectra were obtained using Centaur U spectrometer (OOO NanoScanTechnology, Russia). The spectrometer was equipped with three different laser sources: 632.8 nm He-Ne laser (17 mW), 532 nm and 473 nm DPSS lasers (45 mW). During the experiment, a He-Ne laser with λ = 632 nm and DPSS laser with λ = 532 nm were used to match the excitation of the plasmon maximum for the nanostars. The optical scheme of the spectrometer included an Olympus BX41 microscope (Olympus, Japan) with a 100× objective (NA 0.9) for positioning the beam and collecting scattered photons. The monochromator of the spectrometer had a focal length of 800 mm. A holographic diffraction grating of 300 gr/mm, and was equipped with a 1024×256 pixel thermoelectric cooled CCD detector (Andor Tech., UK). As a result of the paper, surfaces functionalized by nanoparticles were obtained prototypes of optical sensors. It is shown that the experimental gain of the Raman signal can be no less than 104 times. The presented data will serve as the basis for obtaining the required sizes of nanostars in the methods of the controlled chemical synthesis of colloidal nanoparticles. The results presented in the article can be applied to the development of biocompatible and highly sensitive optical sensors based on the effect of Raman scattering of light.

Background: The biological activity of the new series of 1'H,5H-spiro[furan-2,4'-isoquinoline]-1',3',5(2'H)-triones and their selectivity for selenocysteine inspired us to create a QSAR model for design new thioredoxin reductase inhibitors. Method: Pharmacophore modelling, QSAR and PLS, Molecular descriptor calculation Results: The article provides an example of an analysis of the dependence of molecular descriptors and their relationship with the results of covalent docking for thioredoxin reductase. The constructed model makes it possible to predict the activity and selectivity of new electron-deficient olefins towards thioredoxin reductase. Conclusion: A small set of molecular descriptors of shape, charges on carbon atoms and energy values of molecular orbitals makes it possible to quickly calculate the concentration of half-inhibition of thioredoxin reductase and allows the selection of molecules for subsequent synthesis.

Raman spectroscopy (RS) is one of the promising approaches for structural and functional studies of various biological objects, including bacterial microorganisms. Both traditional biochemical tests and genetic methods which require expensive reagents, consumables and are time-consuming are used for bacterial analysis. Spectroscopic methods are positioned as noninvasive, highly sensitive, and requiring minimal sample preparation. In this work we investigated the possibility of using the RS method using optical sensors based on gold anisotropic nanoparticles. The applicability of the method was demonstrated by studying the effect of a broad-spectrum cephalosporin antibiotic and an extract of Viburnum opulus L (VO) on Escherichia coli (E. Coli) colonies. The studies were performed by Raman spectroscopy using a Virsa spectrometer (Renishaw). Raman signal amplification was carried out using two original optical sensors proposed by the authors. To create sensors, we used a chemical method of depositing gold nanostars on APTES-modified quartz glasses and a physical method for creating sensors based on anodizing titanium surfaces. The results of the study showed the high sensitivity and information content of the proposed method. The possibility of using the RS method for studying the inactivation of bacterial microorganisms is shown. Spectral Raman bands of E. Coli were determined and identified before and after exposure to VO extract and antibiotic as a control. A decrease in the intensity of spectral modes corresponding to amino acids and purine metabolites was found in the average Raman spectrum of E. Coli after exposure to VO extract. For the first time, a study of the antimicrobial effect of an aqueous extract of VO fruits was carried out by the method of Raman scattering. It has been shown that the use of plant extracts, including VO fruit extracts, to inactivate the vital activity of bacterial colonies is a promising approach to the search for new alternative antibacterial agents. The results obtained are in good agreement with the already known scientific studies and confirm the effectiveness of the proposed method.