Analysis of experimental spectra of phosphine in the Tetradecad range near 2.3 µm using ab initio calculations.

Due to its major interest for the chemistry of planetary atmospheres and exobiology, accurate spectroscopy data of phosphine are required for the search of signatures of this molecule in astronomical observations. In this work, high resolution infrared laboratory spectra of phosphine were analyzed for the first time in the full Tetradecad region (3769-4763 cm-1) involving 26 rotationally resolved bands. Overall, 3242 lines were assigned in spectra previously recorded by Fourier transform spectroscopy at temperatures 200 K and 296 K, using a combined theoretical model based on ab initio calculations. The total nuclear motion Hamiltonian of PH3 including ab initio potential energy surface, was reduced to an effective Hamiltonian using the high-order contact transformation method adapted to vibrational polyads of the AB3 symmetric top molecules, followed by empirical optimization of the parameters. At this step, the experimental line positions were reproduced with a standard deviation of 0.0026 cm-1 that provided unambiguous identification of observed transitions. The effective dipole transition moments of the bands were obtained by fitting to the intensities obtained from variational calculations using the ab initio dipole moment surface. The assigned lines were used to newly determine 1609 experimental vibration-rotational levels up to Jmax = 18 with energy in the range 3896-6037 cm-1 that represents significant extension towards higher energies compared to previous works. Transitions for all 26 sublevels of the Tetradecad were identified but with noticeably fewer transitions for fourfold excited bands because of their weaker intensity. At the final step, pressure-broadened half widths were attached to each transition and a composite line list adopting ab initio intensities and empirical line positions corrected to the accuracy of about 0.001 cm-1 for strong and medium transitions was validated against experimental spectra available in the literature.

[Therapy of patients with the high risk of arterial hypertension with the use of telmisartan].

AIM: The study assesses the effects of therapy based on the use of telmisartan in patients with arterial hypertension and stable angina on the clinical and functional indicators of the cardiovascularvascular system. MATERIAL AND METHODS: 52 patients with a combination of arterial hypertension (AH) I and II stages and coronary artery disease II with the mean age 63.5 ± 5.4 years (79% males and 21% of females) were enrolled in the trial. The duration of AH and CAD were 17.5±3.8 and 12.5±3.1 accordingly. All patients took a daily 80 mg dose of telmisartan. The efficacy of treatment was estimated in 3,6 and 12 months. RESULTS: The use of telmisartan in complex treatment of high-risk patients with AH has led to decreasing blood pressure to the target level, increasing exercise tolerance (walking the distance from 315.5 m to 410.2 m in 6 minutes). 12 months of therapy based on telmisartan showed significant decrease in left hy­ pertrophy ventricle (LV myocardial mass index on average by 10.4%), a decrease in the total duration of depression ST segment from 9.6±2.9 to 2.7±1.5 mm and a decrease in the depth of depression from 1.5±0.3 mm to 0.3±0.09 mm, with a trend towards decrease in the number of episodes of ST-segment depression, as well as the absence of a significant change in heart rate. After 12 months of en­ dothelium-dependent vasodilation therapy, the condition of 31 (60%) patients improved, and 18 (35%) patients showed the tendency to improvement. The tests with reactive hyperemia conducted after 12 months of treatment revealed decreased linear velocity of blood flow in the brachial artery on average by 17%. CONCLUSION: The use of telmisartan in complex therapy improves the quality of life according to the EQ-VAS questionnaire by 25 points after 12 months of therapy, contributes to lowering blood pressure in 96% of patients, reduc­ ing myocardial hypertrophy, endothelial dysfunction and severity of ischemic manifestations (reducing the need for nitroglycerin intake to an average of 0,5 inhalations, as well as a decrease in the ST segment depression of 40% after 12 months of therapy).

Full-Dimensional Potential Energy and Dipole Moment Surfaces of GeH4 Molecule and Accurate First-Principle Rotationally Resolved Intensity Predictions in the Infrared.

Nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) of the germane molecule are constructed using extended ab initio CCSD(T) calculations at 19 882 points. PES analytical representation is determined as an expansion in nonlinear symmetry adapted products of orthogonal and internal coordinates involving 340 parameters up to eighth order. Minor empirical refinement of the equilibrium geometry and of four quadratic parameters of the PES computed at the CCSD(T)/aug-cc-pVQZ-DK level of the theory yielded the accuracy below 1 cm-1 for all experimentally known vibrational band centers of five stable isotopologues of 70GeH4, 72GeH4, 73GeH4, 74GeH4, and 76GeH4 up to 8300 cm-1. The optimized equilibrium bond re = 1.517 594 Šis very close to best ab initio values. Rotational energies up to J = 15 are calculated using potential expansion in normal coordinate tensors with maximum errors of 0.004 and 0.0006 cm-1 for 74GeH4 and 76GeH4. The DMS analytical representation is determined through an expansion in symmetry-adapted products of internal nonlinear coordinates involving 967 parameters up to the sixth order. Vibration-rotation line intensities of five stable germane isotopologues were calculated from purely ab initio DMS using nuclear motion variational calculations with a full account of the tetrahedral symmetry of the molecules. For the first time a good overall agreement of main absorption features with experimental rotationally resolved Pacific Northwest National Laboratory spectra was achieved in the entire range of 700-5300 cm-1. It was found that very accurate description of state-dependent isotopic shifts is mandatory to correctly describe complex patterns of observed spectra at natural isotopic abundance resulting from the superposition of five stable isotopologues. The data obtained in this work will be made available through the TheoReTS information system.

[The Analysis of Efficacy of The Application of Interleukin-1 Inhibitor in the Complex Therapy of Secondary Osteoarthritis Taking Into Account the Dynamics of Clinical and Functional Indicators].

BACKGRAUND: Secondary osteoarthritis (OA) adversely affects the underlying disease and can enhance clinical manifestations of articular syndrome. Early detection of comorbid pathology and early treatment with the therapy of underlying condition is of primary importance to preserve adequate functional activity in patients. The Aim is to analyze the efficacy of the application of interleukin-1 inhibitor in the complex treatment of secondary OA in addition to rheumatoid arthritis (RA). MATERIALS AND METHODS: 248 patients with secondary OA and RA were divided in 4 groups: patients of group I (n = 62) took interleukin-1 inhibitor (50 mg x 2 times per day) in combination with laser therapy on the basis of methotrexate (10-20 mg per week), group II (n = 60) received interleukin-1 inhibitor in complex with methotrexate, in group III (n = 62)--laser therapy with methotrexate and in group 4--methotrexate. We estimated the treatment efficacy in 3 and 6 months according to the dynamics of pain on VAS, indexes HAQ and KOOS. RESULTS: according to VAS group 1 showed statistical significant reduction in pain on movement in 3 and 6 months of 28.53 mm (43.6%) and 31.3 mm (48%) respectively, to values of 36.87 ± 1.56* and 33.11 ± 1.11* (p < 0.05). The results showed the statistically significant advantage of HAQ dynamics in groups I and II in comparison with groups III, IV (p = 0.03). The most prominent statistically significant (p = 0.02) results according to the dynamics of index KOOS were noted in groups of patients who took diacerein (I and II) 6 months after the complex treatment. CONCLUSIONS: the inclusion of interleukin-1 inhibitor in the complex treatment of secondary OA in patients with RA contributes to clinical improvement according to VAS (p = 0.03), index KOOS that reflects functional condition of the knee and increases the quality of life by index HAQ (p = 0.03) after 6 months therapy.

[DEVELOPMENT RISK FACTORS OF EARLY METABOLIC AND VASCULAR DISORDERS IN YOUNG SUBJECTS].

Deterioration of health characteristics and ever increasing diabetes and cardiovascular morbidity among young subjects imply the necessity of identification ofpossible risk factors of these conditions. We evaluated the prevalence of hyperlipoproteinemia and adipose tissue activity based on the results of screening for resistin level, aggravated heredity, disordered hydrocarbon metabolism, overweight, arterial hypertension, behaviour (physical overstrain, hypokinesia, smoking, inadequate dietary regime). The risk of developing type 2 diabetes mellitus and overall risk of cardiovascular disorders were calculated.

The significance of calprotectin for the evaluation of activity of inflammation in ulcerative colitis.

The combination of clinical and instrumental methods with non-invasive markers of ulcerative colitis allows to predict the incidence of this disease and optimize conditions and quality of medical care. To-day, the use of non-invasive markers is a topical issuesince itprovidesa most informative screening test for the high-accuracydetermination ofresidual faecal calprotectin.

An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: tetrahedral molecules.

A simultaneous use of the full molecular symmetry and of an exact kinetic energy operator (KEO) is of key importance for accurate predictions of vibrational levels at a high energy range from a potential energy surface (PES). An efficient method that permits a fast convergence of variational calculations would allow iterative optimization of the PES parameters using experimental data. In this work, we propose such a method applied to tetrahedral AB4 molecules for which a use of high symmetry is crucial for vibrational calculations. A symmetry-adapted contracted angular basis set for six redundant angles is introduced. Simple formulas using this basis set for explicit calculation of the angular matrix elements of KEO and PES are reported. The symmetric form (six redundant angles) of vibrational KEO without the sin(q)(-2) type singularity is derived. The efficient recursive algorithm based on the tensorial formalism is used for the calculation of vibrational matrix elements. A good basis set convergence for the calculations of vibrational levels of the CH4 molecule is demonstrated.

[Correction of an inflammatory process with an interleukin-1 inhibitor in the combination treatment of secondary osteoarthritis in the presence of comorbid condition].

AIM: To enhance the efficiency of treatment in patients with secondary osteoarthritis (ОА) in the presence of comorbid condition, by using an interleukin-1 inhibitor (IL-1i) and laser therapy (LT). SUBJECTS AND METHODS: A total of 248 patients aged 38 to 65 years with RA and secondary OA who had predominantly Stage II in accordance with the Disease Activity Score 28 (DAS28) were examined. According to the received therapy, the patients were divided into 4 groups: 1) IL-1i + LT + mrthotrexate (MT); 2) IL-1i + MT; 3) LT + MT; 4) MT. The efficiency of treatment was evaluated from changes in the KOOS (Knee injury and Osteoarthritis Outcome Score), DAS 28, IL-1, and cartilage oligomeric matrix protein (COMP) 6 months later. RESULTS: There were statistically significant functional improvements in KOOS and DAS28 in Groups 1 and 2 patients with secondary OA in RA. Clinical efficacy was confirmed by positive changes in serum IL-1 and COMP levels. CONCLUSION: Incorporation of an IL-1i into a therapy regimen for secondary OA in RA patients during basic therapy could not only improve the functional status of patients, but also decrease activity of the underlying disease according to the DAS 28.

[The application of chromo- and laserotherapy for the treatment of the patients presenting with chronic obstructive pulmonary disease and concomitant arterial hypertension].

This article gives evidence of the effectiveness of chromo- and laser therapy (using infrared and green wavelenth radiation) in combination with basal pharmacotherapy in the patients presenting with combined pathology. The analysis of the data obtained indicates that the proposed approach makes it possible to accelerate normalization of the clinical characteristics, reduce arterial pressure, improve the parameters of external respiration, and increase the duration of remission periods.

[Mechanisms of nephrotoxic action of immunodepressants, calcineurine inhibitors].

The use of immunodepressants in the medical practice provided tens of thousands of favourable outcomes of the liver, kidney or heart transplantation and significant success in the treatment of a number of autoimmune diseases. Calcineurine inhibitors (cyclosporine A and tacrolimus) provoke a number of adverse reactions. Among them nephrotoxicity is clinically most dangerous. Complex estimation of the immunological and biochemical indices in the treatment with calcineurine inhibitors is an important precondition for increasing the efficacy of immunodepressive therapy and decreasing the frequency and level of the adverse reactions.

High resolution spectroscopy and the first global analysis of the Tetradecad region of methane 12CH4.

We present the first detailed analysis of the infrared spectrum of methane (12)CH4 in the so-called Tetradecad region from 2.1 to 1.6 µm (4760-6250 cm(-1)). New experimental high resolution FTIR spectra at 78 K and at room temperature combined with improved theoretical modeling have allowed quantum assignments to be greatly extended in this region. A global fit of all assigned lines of (12)CH4 in the 0-6200 cm(-1) region has been performed. In the end, 3012 line positions and 1387 intensities of 45 individual subbands of the Tetradecad were modeled up to J = 14. The root mean square deviations were 0.023 cm(-1) for line positions and 13.86% for line intensities in the Tetradecad region itself. Although this analysis is still preliminary, it is already sufficient to characterize the stronger bands throughout the whole of the Tetradecad. The calculated integrated intensity of the polyad is 1.399 × 10(-19) cm(-1)/(molecule cm(-2)) at 296 K. A "definitive" theoretical modeling of this spectral region of methane requires further work, but the present success substantially improves our understanding of methane spectroscopy as needed to interpret planetary atmospheres. Lines pertaining to three-fourths of the 60 sub-vibrational bands in this polyad have been assigned.

[Molecular and cellular mechanisms of fingolimod action].

The data on the mechanism of action, efficacy and safety of the drug fingolimod are presented. Further study of the molecular, biochemical and cellular mechanisms of action of pharmacological regulators of phospholipid mediators' signal transduction is an important basis for developing new immunomodulators and antitumor agents.

[Application of extremely high frequency (EHF) therapy as a method of complex therapy of the elderly patients with mixed form of bronchial asthma].

The effectiveness assessment of using EHF-acupuncture to prevent the attacks in the patients of mixed forms of bronchial asthma is given. The article presents the special scheme of treatment of patients of different age groups in different phase of the disease using the points of acupuncture with the application of EHF.