Structural and theoretical study of π-stacking interactions in new complexes based on CuCl2 and 3-sulfonamide-substituted imidazo[2,1-b]thiazoles.

CONTEXT: At present, sulfonamides and their metal complexes have received a new impetus for development. Of particular interest is the study of molecular and crystal structures, which takes into account weak non-valent interactions. Despite the low energy of such interactions, in many cases, they act collectively, and the sum of their actions can play a significant role. As a result, the spectrum of medical and biological activity of new metal complexes is expanded. In this regard, the synthesis and study of the molecular and crystal structure of sulfonamides and their metal complexes is of undoubted relevance. In this work, we studied non-valent intra- and intermolecular interactions in ligands of sulfonamide-substituted imidazo[2,1-b]thiazoles and their previously unknown complexes with CuCl2. The performed analysis of the data obtained by X-ray diffraction analysis made it possible to establish the intramolecular π-stacking interaction in imidazothiazole ligands, which is retained in their complexes with CuCl2. Within the framework of QTAIM topological analysis of electron density and DORI analysis, stereoelectronic and topological structures were studied. In the complexes, tetral, chalcogen, and pnycogen new interligand non-valent interactions were established. The energies of all established types of non-valent interactions have been calculated, and their comparative evaluation has been made. METHODS: X-ray data of new arylsulfonylamino-substituted derivatives of imidazo[2,1-b]thiazoles and their metal complexes with CuCl2 have been studied. To determine the theoretical prerequisites for the occurrence of π-stacking in the molecules under study, the QTAIM method was used in the framework of the DFT/B3LYP/6-311 + G(d) calculation using the GAUSSIAN 09 program. In addition, the DORI electron density region overlap indicator and the Multiwfn program were used to analyze non-valent interactions.

[Technologies for Complex Intelligent Clinical Data Analysis].

UNLABELLED: The paper presents the system for intelligent analysis of clinical information. Authors describe methods implemented in the system for clinical information retrieval, intelligent diagnostics of chronic diseases, patient's features importance and for detection of hidden dependencies between features. Results of the experimental evaluation of these methods are also presented. BACKGROUND: Healthcare facilities generate a large flow of both structured and unstructured data which contain important information about patients. Test results are usually retained as structured data but some data is retained in the form of natural language texts (medical history, the results of physical examination, and the results of other examinations, such as ultrasound, ECG or X-ray studies). Many tasks arising in clinical practice can be automated applying methods for intelligent analysis of accumulated structured array and unstructured data that leads to improvement of the healthcare quality. AIMS: the creation of the complex system for intelligent data analysis in the multi-disciplinary pediatric center. MATERIALS AND METHODS: Authors propose methods for information extraction from clinical texts in Russian. The methods are carried out on the basis of deep linguistic analysis. They retrieve terms of diseases, symptoms, areas of the body and drugs. The methods can recognize additional attributes such as "negation" (indicates that the disease is absent), "no patient" (indicates that the disease refers to the patient's family member, but not to the patient), "severity of illness", disease course", "body region to which the disease refers". Authors use a set of hand-drawn templates and various techniques based on machine learning to retrieve information using a medical thesaurus. The extracted information is used to solve the problem of automatic diagnosis of chronic diseases. A machine learning method for classification of patients with similar nosology and the methodfor determining the most informative patients'features are also proposed. RESULTS: Authors have processed anonymized health records from the pediatric center to estimate the proposed methods. The results show the applicability of the information extracted from the texts for solving practical problems. The records ofpatients with allergic, glomerular and rheumatic diseases were used for experimental assessment of the method of automatic diagnostic. Authors have also determined the most appropriate machine learning methods for classification of patients for each group of diseases, as well as the most informative disease signs. It has been found that using additional information extracted from clinical texts, together with structured data helps to improve the quality of diagnosis of chronic diseases. Authors have also obtained pattern combinations of signs of diseases. CONCLUSIONS: The proposed methods have been implemented in the intelligent data processing system for a multidisciplinary pediatric center. The experimental results show the availability of the system to improve the quality of pediatric healthcare.

[Risk management of a patient on the basis of remote health monitoring: current situation and prospects].

Review is dedicated to the problem of remote monitoring of health status. Existing approaches to the organization of an outdoor monitoring of a patient using telemedicine technologies are reviewed and analyzed. A new approach to risk management of a patient which meets the requirements of pediatric hospital is provided.

[Role of allelopathic compositions in the regulation and development of legume-rhizobial symbiosis].

It was discovered that aromatic compounds isolated from root exudates of three legume species (Pisum sativum L., Vicia faba L. var. major Hartz, and Glycine max L. MERR) and identified as N-phenyl-2-naphthyl amine, dibutyl, and dioctyl esters of orthophthalic acid, which are known to work as negative allelopathic substances, are involved in the regulation of legume-rhizobial symbiosis formation after the inoculation of roots with rhizobia under unfavorable conditions for symbiosis.

Optical parametric chirped-pulse-amplification contrast enhancement by regenerative pump spectral filtering.

We demonstrate an approach to fundamentally improve the contrast of optical parametric chirped-pulse amplifiers (OPCPA). The instantaneous parametric gain couples the temporal variations of the pump-pulse intensity to spectral variations of the intensity of the stretched signal pulse being amplified, which significantly degrade the temporal contrast of the amplified pulse after recompression. Simple and efficient pump-intensity noise reduction in an OPCPA system using a volume Bragg grating in a regenerative amplifier demonstrates contrast improvements up to 30 dB.

[Thermochemistry of dissolving glycine, glycyl-glycine, and diglycyl-glycine in a mixed water-dimethylsulfoxide solvent at 298.15 K]. / Termokhimiia rastvoreniia glitsina, glitsil-glitsina i diglitsil-glitsina v smeshannom rastvoritele voda-dimetilsul'foksid pri 298.15 K.

The enthalpies of dissolving glycine, glycyl-glycine and diglycyl-glycine (deltaH(soln)0) in a mixed water-dimethylsulfoxide (DMSO) solvent was determined by the calorimetric method in the range of concentrations of the organic component 0 < X2 < 0.4 m.d. at 298.15 K. The enthalpies of solvation ((deltaH(solv)0) and transfer ((deltaH(tr)0) of these compounds from water to a mixed solvent were calculated. The dependencies deltaH(tr)0 =f(X2) were found to be extreme, indicating complex intermolecular interactions between the solution components. The influence of the structure and the properties of the substances dissolved and the composition of the mixture and the nature of organic solvent on their thermochemical characteristics was studied. The coefficients of enthalpy for pair interactions of glycine and its oligomers with DMSO molecules were calculated. These have positive values and increase in the order: glycyl-glycine < glycine < diglycyl-glycine. The changes in the thermochemical characteristics of dissolving, transfer, and solvation of glycine and its olygomers were shown to be determined by the energy of the mixed solvent formation, the nature of the organic solvents, and the structure of amino acids and peptides.

High-frequency Bragg gratings in a photothermorefractive glass.

Holographic UV mirrors were recorded in a volume of photothermorefractive glass. This photosensitive silicate glass doped with silver, cerium, and fluorine is transparent in the near-UV, visible, and near-IR spectral regions, and its induced refractive-index change reaches 10(-3). UV radiation of a He-Cd laser at 325 nm was used for Bragg grating recording with a spatial frequency of approximately 9200 mm(-1). The absolute diffraction efficiency of the recorded mirror reached 12.6% at 325 nm and did not deteriorate under the long-time effects of optical irradiation and heating up 400 degrees C.

High-efficiency bragg gratings in photothermorefractive glass.

Photosensitive silicate glasses doped with silver, cerium, fluorine, and bromine were fabricated at the Center for Research and Education in Optics and Lasers. Bragg diffractive gratings were recorded in the volume of these glasses with a photothermorefractive process (exposure to UV radiation of a He-Cd laser at 325 nm is followed by thermal development at 520 degrees C). Absolute diffraction efficiency of as much as 93% was observed for 1-mm-thick gratings with spatial frequencies up to 2500 mm(-1). No decreasing of diffraction efficiency was detected at low spatial frequencies. Original glasses were transparent (absorption coefficient less than 1 cm(-1)) from 350 to 4100 nm. Induced losses in exposed and developed glass decreased from 0.3 to 0.03 cm(-1) between 400 and 700 nm, respectively, and did not exceed 0.01-0.02 cm(-1) in the IR region from 700 to 2500 nm. Additional losses caused by parasitic structures recorded in the photosensitive medium were studied.

[Free-radical label--new approach to the study of dynamics of lipid systems]. / Svobodnorakikal'nais metka--novyi podkhod k issledovaniiu dinamiki lipidnykh sistem.

A new method of EPR-spectroscopy--the recombination of free radicals appearing as a result of indirect radiolysis of biological molecules after a low temperature irradiation--is applied to the study of molecular dynamics of phosphatidylcholine dimyristoyl in mass and in the structure of liposomes above and below the transition temperature. It was shown, that the mobility of lipid molecules in crystalline liposomes is higher than in the structure of liquid-crystalline liposomes. The addition of cholesterol in liposome membranes decreases the lateral molecular motion of lipids in crystalline and liquid-crystalline state, in the latter case the effect of cholesterol addition is more pronounced. The activation energy for the displacement of the fragments of lipid molecules and the lipid molecule as a whole was estimated, and it was shown, that lipid matrix possesses a high degree of heterogeneity.

[Functional characterization of the creatine phosphokinase reactions in heart mitochondria and myofibrils]. / Funktsional'naia kharakteristika kreatinfosfokinaznykh reaktsii, sviazannykh s mitokhondriiami i miofibrillami serdtsa

The kinetic properties of MM-isozyme of creatine phosphokinase (CPK) bound to heart myofibrils have been determined experimentally. It has been shown that CPK isozymes bound to the heart myofibrils and mitochondria are electrophoretically different, but have very similar kinetic properties. For both isozymes the ATP formation reaction is preferable. However, in heart mitochondria the kinetic properties of CPK are compensated for by a tight functional coupling with ATP-ADP translocase. Due to this coupling the ATP formed in the course of oxidative phosphorylation can be used completely for creatine phosphate production in mitochondria. On the other hand, the kinetic properties of myofibrillar CPK isozyme are such that they provide for the effective utilization of creatine phosphate produced in mitochondria for rephosphorylation of AKP formed in the myofibrils during contraction. It is concluded that in the heart cells energy can be transferred from the mitochondria to the myofibrils by creatine phosphate molecules.