Thermally activated processes: the underlying mechanism of activated state formation.

In the present manuscript, we highlight the contradictions in the thermally activated processes theory which treats a system's activated state as a state of the phonon subsystem. We offer an alternative model, in which the activated state is treated as an electron subsystem state. The mechanism of the activated state formation is as follows: thermal fluctuations excite electrons of some particles within the activation zone.

Trapping of thermally generated - and -quinone methides by imidazoles and pyrazoles: a simple route to green synthesis of benzopyrone-azole hybrids and their evaluation as α-glucosidase inhibitors.

An efficient green approach for the trapping of generated -and -quinone methide intermediates by imidazoles and pyrazoles has been developed. A wide range of quinone methide precursors based on simple phenols are compatible with the experimental protocol under mild thermal conditions. This methodology was demonstrated to be suitable for the synthesis of methylene-linked benzopyrone-azole hybrids using naturally occurring coumarin and chromone Mannich bases.

3DProtDTA: a deep learning model for drug-target affinity prediction based on residue-level protein graphs.

Accurate prediction of the drug-target affinity (DTA) is of critical importance for modern drug discovery. Computational methods of DTA prediction, applied in the early stages of drug development, are able to speed it up and cut its cost significantly. A wide range of approaches based on machine learning were recently proposed for DTA assessment.

Strongly diluted dimethyl-imidazolium chloride-alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar.

Based on the analysis of dynamic properties of ionic liquid solutions, the descriptions of diffusion mechanisms are built for dimethylimidazolium chloride (dmim/Cl)-alcohol solute systems and the influence of the monohydric alcohols' molecular structure on their diffusion mechanisms in dmim/Cl-alcohol at = 400 K by molecular dynamics simulations are studied. From the analysis of radial distribution functions, MSDs, velocity autocorrelation function, and autocorrelation functions of dispersion we found that the motion of all components in IL dmim/Cl-alcohol (ethanol, propanol) systems at = 400 K occurs in the sub-diffuse regime and that the dynamics of the dmim/Cl-alcohol (ethanol, propanol) systems is heterogeneous. The increase of the alkyl chain length of the alcohol molecule does not affect the motion of the ionic liquid components; instead, it increases the characteristic times describing the model representation of alcohol molecule diffusion at short and medium times, without affecting diffusion mechanisms.

Identification of Novel Antistaphylococcal Hit Compounds Targeting Sortase A.

() is a causative agent of many hospital- and community-acquired infections with the tendency to develop resistance to all known antibiotics. Therefore, the development of novel antistaphylococcal agents is of urgent need. Sortase A is considered a promising molecular target for the development of antistaphylococcal agents.

Guest induced reversible on-off switching of elastic frustration in a 3D spin crossover coordination polymer with room temperature hysteretic behaviour.

A binary reversible switch between low-temperature multi-step spin crossover (SCO), through the evolution of the population () with high-spin (HS)-low-spin (LS) sequence: HSLS (state 1) ↔ HSLS (state 2) ↔ HSLS (state 3) ↔ HSLS (state 4) ↔ HSLS (state 5), and complete one step hysteretic spin transition featuring 20 K wide thermal hysteresis centred at 290 K occurs in the three-dimensional (3D) Hofmann-type porous coordination polymer {Fe(3,8phen)[Au(CN)]}·PhNO (3,8phen = 3,8-phenanthroline, PhNO = nitrobenzene), made up of two identical interpenetrated pcu-type frameworks. The included PhNO guest ( = 1, ) acts as a molecular wedge between the interpenetrated 3D frameworks PhNO-3,8phen intermolecular recognition and is the source of the strong elastic frustration responsible for the multi-step regime. Detailed X-ray single crystal analysis reflects competition between spatial periodicities of structurally inequivalent HS and LS SCO centres featuring: (i) symmetry breaking (state 3) with ⋯HS-LS⋯ ordering with = 1/2; and (ii) occurrence of spatial modulation of the structure providing evidence for stabilization of local or aperiodic ordered mixed spin states for states 2 and 4 (with ≈ 2/3) and 4 (with ≈ 1/3), respectively.

Organic-inorganic hybrid tetrachlorocadmates as promising fluorescent agents for cross-linked polyurethanes: synthesis, crystal structures and extended performance analysis.

The aim of this work is to apply organic-inorganic hybrid salts made of imidazo[1,5-]pyridinium-based cations and halometallate anions as fluorescent agents to modify cross-linked polyurethane (CPU) for the creation of flexible photoluminescent films. The use of ionic compounds ensures excellent dispersion of the luminescent components in the polymer matrix and prevents solid-state quenching. The absence of phase segregation makes it possible to fabricate uniformly luminescent films with a large area.

'Hairy' root extracts as source for 'green' synthesis of silver nanoparticles and medical applications.

The research was focused on the synthesis of silver nanoparticles (AgNPs) using extracts from the "hairy" root cultures of Ledeb. and L. The effect of operational parameters such as type of solvent, temperature of extraction, flavonoids concentration, and reducing power of the wormwood "hairy" root extracts on the particle size and yield of the resultant nanoparticles is reported for the first time.

Tunable microwave absorption of switchable complexes operating near room temperature.

Materials that are able to switch microwave radiation are strongly desired for their potential applications in electronic devices. In this paper, we show the spin-dependant interaction of spin-crossover materials with microwave radiation, namely, the ability of coordination compounds [Fe(NHtrz)]Br and [Fe(NHtrz)](NO) that undergo a cooperative spin transition between low-spin and high-spin states to operate as thermoswitchable microwave absorbers. The characteristics of the microwave reflection and transmission of these spin-crossover complexes were investigated at variable temperatures.

Towards sensor applications of a polymer/Ag nanoparticle nanocomposite film.

We have demonstrated the capability of a nanocomposite film made of a 2D array of Ag nanoparticles embedded into a poly(glycidyl methacrylate), PGMA, matrix to monitor the presence of organic vapors in the atmosphere. Specifically, changes in the extinction spectra of the submicron nanocomposite film are used to sense the vapors. The transformations of the spectra are fully reversible and reproducible upon multiple exposures.

Monitoring of melamine contamination in fat watery milk by the photoluminescence analysis.

A photoluminescence method to detect the toxic melamine contamination in fat watery milk has been proposed. Despite the quite different luminescence origins of milk and melamine patterns, their wide emission spectra under UV excitation are similar and in the range of 2.2-3.