Search

Aim. To study pharmacokinetic parameters of the potential active pharmaceutical ingredient (API) morpholinium 2-((4-(2-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetate in the blood plasma of rats when administered intraperitoneally. Results and discussion. The HPLC-MS method of determination of morpholinium 2-((4-(2-methoxy)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetate in the blood plasma of non-linear rats has been adopted to study of pharmacokinetic parameters of the compound. It has been proven that high levels of API extraction from the blood plasma when using methanol for protein precipitation were observed. The measurement of the concentration of the drug substance studied in the blood plasma at different time intervals after injection allowed us to plot the pharmacokinetic curve and calculate the pharmacokinetic parameters. Experimental part. The Agilent 1260 Infinity liquid chromatography system consisted of a degasser, binary pump, autosampler, column thermostat, diode-matrix detector, single-quadrupole mass spectrometric detector (Agilent 6120). The pharmacokinetic study was performed in sexually mature white nonlinear rats of two sexes. The active pharmaceutical ingredient morpholinium 2-((4-(2-methoxy)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetate, was administered in the isotonic solution intraperitoneally in the dose of 50 mg/kg. Conclusions. The pharmacokinetic curve has been plotted, and the pharmacokinetic parameters of morpholinium 2-((4-(2-methoxy)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetate in the blood plasma when administered intraperitoneally have been calculated.

Aim. To determine the fragmentation pathways of eight 1,2,4-triazole-3-thiones, which are intermediate products in the synthesis of active pharmaceutical ingredients of potential and registered pharmaceutical formulations. Results and discussion. HPLC-MS analysis of eight 1,2,4-triazole-3-thiones, which are intermediate products in the synthesis of salts of 1,2,4-triazolylthioacetate acids, has been carried out; the mass spectra of the compounds to be analyzed have been registered in ESI-mode with different fragmentor voltage (0, 100, 200 V). The fragmentation pathways and patterns of ion decay for compounds to be analyzed have been proposed. Experimental part. Agilent 1260 Infinity HPLC System with Agilent 6120 mass spectrometer were used. HPLC-MS conditions: column – 4,6 × 30 mm, reversible phase Zorbax SB C18, 1.8 μm, 40 oC; mobile phase – 0.1 % HCOOH in H2O and 0.1 % HCOOH in СH3CN in isocratic mode (50:50, v/v); the flow rate – 0.4 mL/min; ion source – API-ES; positive polarity; drying gas – nitrogen (rate – 10 L/min); the capillary voltage – 4000 V; scanning in the range of m/z 100 – 1000. Conclusions. For the first time it has been interpreted the mass spectra of 1,2,4-triazole-3-thiones series, the intermediate compounds in the synthesis of active pharmaceutical ingredients of pharmaceutical formulations. The fragmentation pathways and patterns of eight 1,2,4-triazole-3-thiones have been shown.

Department of Philosophy of Religion The Department of Religious Studies of IF NASU during 2006-2008 carried out the specified planned theme. Below we present its sections in the summary. The full study material will be published in the monograph under the same title, which will be published by the end of 2009. The book can be used as a textbook on religious studies.

The History of Religion is a branch of religious studies that is on the verge of history and philosophy of religion. With regard to the latter, it has common and specific features. If history studies the origin and development of religion in its states and forms, if the philosophy of religion is intended to give a theoretical understanding of the essence and meaning of religion as such, then the historiography of religion is the doctrine of the historical nature of the phenomenon of religion taken in its entirety. In this sense, the historiography of religion can be called the phenomenology of religious studies.

ntroduction. The article presents the results of the study of irregular bottom river forms and foundations of structures, as well as coastal forms under the action of surface channel currents. It is assumed that the development of channels occurs due to the action of natural hydromorphodynamic river processes during the long stages of rivers existence formed in accordance with topographic, geological and hydrometeorological conditions. Problem Statement. Flow velocities are determined by a system of equations for the kinematics of channel flows and sediment transport, which is built on the basis of averaging the depth of flow. Purpose. Application of the developed methods of solving problems in the spatial dimension for the study of turbulent effects in the interaction with structural elements. The development of methods for applying the spatial model will be carried out at the next stage. Methods of research. Differential equations describing a nonstationary depth-averaged flow are solved using the FST2DH numerical model, which implements the finite element method. The steps typically performed when using FST2DH to study surface water flow and sediment transportation require the general necessary geographic information systems to build a network and assign boundary conditions. The equations for calculating channel erosion and erosion of bridge piers in bound soils are also considered, where it is shown that erosion depends more on soil properties than for the case of incoherent sediments, but can reach the same erosion depths with longer multi-flood calculations hydrographs. Results. Calculations of the flow kinematics of the calculated floodplain on the example of crossing the floodplain along the highway showed that the presence of a large angle of the overpass to the flood flow leads to additional conditions for increasing local erosion of supports in the form of solid rectangular columns. Significant local erosion is observed in the area of supports near the channel part. Conclusion.

Abstract The stability of two groups of conformationally locked molecules, similar in topology, but differing only by the type of the bridge rigidifying their structure, is studied. The series of the less-rigid 2-phenacylheterocyclic compounds and their stiff difluoroboranyl derivatives are investigated for the determination of the effect of $$\hbox {NCH}_3$$ NCH 3 /S/O replacement in a five-membered heterocyclic ring and the presence of a strong electron-donating group on the tautomeric equilibrium, protonation affinity, and fragmentation pattern observed in the structural elucidation by means of mass spectrometry technique. The results of the $$\omega $$ ω B97X-D/6-311++G(d,p) calculations, the topological analysis of electron density as well as the experimental MS measurements show the importance of the number of heteroatoms, their properties, and location in the molecule for the rational design of the systems of desired stable tautomers or the favorable protonation sites. The obtained data allow for the understanding of the fundamentals of the novel highly fluorescent difluoroborates fragmentation behavior, vital for their structural elucidation with the application of high-resolution tandem mass spectrometry methods.

In the present study, the influence of the hydrogen bonding for the one- and two-photon absorption of the prototypical squaraine dye is investigated with quantum chemistry tools. The central squaraine unit is bound by strong hydrogen bonds with 4-substituted N,N′-diphenylurea and, alternatively, N,N′-diphenylthiourea molecules, which affects to a high extend the properties of the squaraine electron accepting moiety, thus shifting its maximum absorption wavelength and enhancing the TPA cross section. The replacement of oxygen by sulfur atoms in the squaraine central ring, known to affect its photophysical behavior, is considered here as the way of modifying the strength and nature of the intermolecular contacts. Additionally, the influence of the oxygen-by-sulfur replacement is also considered in the N,N′-diphenylurea moiety, as the factor affecting the acidity of the N–H protons. The introduction of the sequence of the substituents of varying electron-donating or electron-withdrawing characters in the position 4 of N,N′-diphenyl(thio)urea subsystems allows to finely tune the hydrogen bonding with the central squaraine unit by further modification of the N–H bond characteristics. All of these structural modifications lead to the controlled adjustment of the electron density distribution, and thus, the properties affected such as transition moments and absorption intensity. Ab initio calculations provide strong support for this way of tailoring of one- or two-photon absorption due to the obtained strong hypsochromic shift of the maximum one-photon absorption wavelength observed particularly for thiosquaraine complexes and an increase in the TPA wavelength together with the increase in the TPA cross section. Moreover, the source of the strong modification of the thiosquaraine OPA in contrast to the pristine oxosquaraine upon N,N′-diphenyl(thio)urea substitution is determined. Furthermore, for the first time, the linear dependence of the non-additivity in the interaction energy on the Hammett substituent constant is reported. The stronger the electron-donating character of the substituent, the larger the three-body non-additive components and the larger their percentage to the total interaction energy.

In this study, the tautomeric equilibrium of a sequence of 1-benzamidoisoquinoline derivatives was investigated with the tools of NMR spectroscopy and computational chemistry. The equilibrium between different tautomers in these systems could be controlled via the substitution effect, and the relative content of the amide form varied from 74% for the strong electron-donating NMe2 substituent to 38% for the strong electron-accepting NO2 group in the phenyl ring. In contrast to the previously investigated 2-phenacylquinoline derivatives, the most stable and thus most abundant tautomer in the 1-benzamidoisoquinoline series except the two most electron-accepting substituents was an amide. The intramolecular hydrogen bond present in the enol tautomer competed with the intermolecular hydrogen bonds created with the solvent molecules and thus was not a sufficient factor to favor this tautomer in the mixture. Although routinely computational studies of tautomeric equilibrium are performed within the continuum solvent models, it is proven here that the inclusion of the explicit solvent is mandatory in order to reproduce the experimental tendencies observed for this type of system, facilitating strong intermolecular hydrogen bonds.

Мета даної статті: визначення екологічних аспектів якості винограду, вирощеного на приватній ділянці у селищі Високий Харківського району Харківської області. Основний матеріал. У статті проаналізовані питання безпечного та екологічного вирощування винограду у Північно-Східному лісостеповому краї України як одного з найважливіших показників для успішної та раціональної культивації винограду, а відтак забезпечення продуктивності рослинництва для привернення уваги до необхідності активізації дослідницької і практичної діяльності з вирощування цієї культури. Вивчення питань оптимізації виноградарства таким шляхом показує, що для підвищення продуктивності насаджень необхідно мати чітке і повне уявлення про екологічний потенціал території, для чого потрібне використання комплексного методу дослідження винограду і супутніх рослин. Корисні властивості такої цінної культури, як виноград, будуть проявлятися у тому разі, якщо він буде екологічно безпечним для організму людини. Екологічна цінність винограду як культури пов’язана з тим, що він не виснажує ґрунти і не пригнічує інші рослини. Правильна агротехніка при обробці ґрунтів не призводить до їх значної ерозії. Виноград також можна використовувати на ґрунтах, які за механічним та органічним складом менш придатні для інших культур. Все це доповнюється тим, що насадження винограду можуть існувати на конкретних ділянках довгий час, без негативних проявів. Виноград – унікальний за своїм складом продукт, а тому – надзвичайно корисний. Якість продукції харчування рослинного походження є актуальною проблемою для спеціалістів різних напрямів досліджень – від ґрунтознавців до дієтологів. Рослинну продукцію людина вивчає дуже давно, ставлячи перед собою вирішення різних питань. Висновки. Під час дослідження було проаналізовано 10 різних сортів винограду (і виноградних кісточок), а також зразки ґрунту з місцевості вирощування культури щодо визначення концентрації важких металів (Zn, Cu, Cd, Cr, Pb) і нітратів. Визначено, що в ягодах та кісточках у жодного із сортів винограду концентрації важких металів не перевищують нормативних показників. Більш детальний аналіз придатності території Харківщини для вирощування винограду в умовах природного середовища – важлива задача. Корисні властивості винограду будуть проявлятися у тому разі, якщо він буде екологічно безпечним для організму людини.

Мета даної статті: висвітлення можливостей успішного вирощування винограду на основі використання агрокліматичних ресурсів східного лісостепу України, зокрема відповідних районів Харківської області. Основний матеріал. Ми хочемо привернути увагу до необхідності активізації науково-дослідної та практичної діяльності з культивування винограду в регіоні. В аграрному секторі України зростає інтерес до вирощування винограду на територіях, розташованих на північ від його традиційного ареалу поширення. Актуальним завданням є більш ретельне вивчення агрокліматичних умов, уточнення агрокліматичного районування даної культури та розробка практичних рекомендацій. Особливо це стосується східного лісостепу України та його окремих районів, до яких належить північна частина Харківської області. Ця галузь, судячи з успіхів фермерських та індивідуальних господарств, може бути високорентабельною в усьому регіоні, але з певними застереженнями. У даний час однією з проблем виноградарства є отримання достатнього врожаю для забезпечення їм населення. Для цього автором були виявлені особливості природних умов регіону. Уточнення агрокліматичних особливостей території можна розглядати як багатоетапне завдання агрокліматичного районування на різних рівнях. Регіон східного лісостепу слід розглядати як частину великої агроекосистеми, який займає чільне місце в лісостеповій зоні України. Особливий інтерес представляють кліматичні показники, оцінка яких дозволяє обґрунтувати управління культурою винограду. Ці показники згруповані разом. Найбільш важливими з них є температурний режим, вологість, світловий режим і особливості зимового періоду. Важливим є також розподіл опадів (потоку вологи) у фазах розвитку винограду в період активної вегетації. Також необхідно звернути увагу на використання та інших показників. Більшість із них тісно пов’язана з гідротермічним коефіцієнтом (ГТК) - найбільш простим та інформативним показником. Слід додати, що із застосуванням спеціальних агротехнічних прийомів можна перенести вирощування певних сортів винограду на північний схід України. Висновки. Вивчення придатності лісостепових агрометеорологічних районів Харківської області для вирощування винограду в природних умовах продовжує залишатися актуальним. Ця складна задача вимагає великих зусиль і залучення фахівців.

This study presents an extensive analysis of the predictive power of time-dependent density functional theory in determining the excited-state properties of two groups of important fluorescent dyes, difluoroboranes and hydroxyphenylimidazo[1,2-a]pyridine derivatives. To ensure statistically meaningful results, the data set is comprised of 85 molecules manifesting diverse photophysical properties. The vertical excitation energies and dipole moments (in the electronic ground and excited states) of the aforementioned dyes were determined using the RI-CC2 method (reference) and with 18 density functional approximations (DFA). The set encompasses DFAs with varying amounts of exact exchange energy (EEX): from 0% (e.g., SVWN, BLYP), through a medium (e.g., TPSSh, B3LYP), up to a major contribution of EEX (e.g., BMK, MN15). It also includes range-separated hybrids (CAM-B3LYP, LC-BLYP). Similar error profiles of vertical energy were obtained for both dye groups, although the errors related to hydroxyphenylimidazopiridines are significantly larger. Overall, functionals including 40–55% of EEX (SOGGA11-X, BMK, M06-2X) ensure satisfactory agreement with the reference vertical excitation energies obtained using the RI-CC2 method; however, MN15 significantly outperforms them, providing a mean absolute error of merely 0.04 eV together with a very high correlation coefficient (R2 = 0.98). Within the investigated set of functionals, there is no single functional that would equally accurately determine ground- and excited-state dipole moments of difluoroboranes and hydroxyphenylimidazopiridine derivatives. Depending on the chosen set of dyes, the most accurate μGS predictions were delivered by MN15 incorporating a major EEX contribution (difluoroboranes) and by PBE0 containing a minor EEX fraction (hydroxyphenylimidazopiridines). Reverse trends are observed for μES, i.e., for difluoroboranes the best results were obtained with functionals including a minor fraction of EEX, specifically PBE0, while in the case of hydroxyphenylimidazopiridines, much more accurate predictions were provided by functionals incorporating a major EEX contribution (BMK, MN15).

In this paper, the application of new substituted 2,6-bis((benzoyl-R)amino)pyridine (R = H, 4-Me, and 4-NMe2) derivatives for the recovery of copper(II), nickel(II), cobalt(II), and zinc(II) ions from aqueous solutions was described. The structures of the synthesized compounds were confirmed by nuclear magnetic resonance spectroscopy (NMR), electrospray ionization high-resolution mass spectrometry (ESI HRMS), and tandem mass spectrometry methods (HCD MS/MS). Three different derivatives of 2,6-bis((benzoyl-R)amino)pyridine were used as carriers in membrane processes and as extractants in classic solvent extraction. In each case, the single derivative recovery was carried out on a model solution that contained only one type of metal ions. Spectrophotometry studies were performed to determine the stability constants of the complexes formed by the synthesized species with analyzed metals ions. The results obtained indicate that the synthesized compounds form stable complexes with Cu(II), Ni(II), Co(II), and Zn(II) ions and can be used in both types of studied recovery processes. However, the effectiveness of the synthesized compounds in the recovery of metal ions depends both on the structure of compounds and properties of metals as well as on their concentration.

A highly effective method was developed to functionalize ceramic supports (Al2O3 powders and membranes) using newly synthesized spacer molecules. The functionalized materials were subsequently utilized for Candida antarctica lipase B enzyme immobilization. The objective is to systematically evaluate the impact of various spacer molecules grafted onto the alumina materials will affect both the immobilization of the enzymes and specific material surface properties, critical to enzymatic reactors performance. The enzyme loading was significantly improved for the supports modified with shorter spacer molecules, which possessed higher grafting effectiveness on the order of 90%. The specific enzyme activity was found to be much higher for samples functionalized with longer modifiers yielding excellent enantioselectivity >97%. However, the enantiomeric ratio of the immobilized lipase was slightly lower in the case of shorter spacer molecules.

The association of substituted benzoates and naphthyridine dianions was used to study the complexation of dibutyltriuret. The title molecule is the simplest molecule able to form two intramolecular hydrogen bonds. The naphthyridine salt was used to break two intramolecular hydrogen bonds at a time while with the use of substituted benzoates the systematic approach to study association was achieved. Both, titrations and variable temperature measurements shed the light on the importance of conformational equilibrium and its influence on association in solution. Moreover, the associates were observed by mass spectrometry. The DFT-based computations for complexes and single bond rotational barriers supports experimental data and helps understanding the properties of multiply hydrogen bonded complexes.

In the title compound, C19H17BF2N2O, a twist about the N—C single bond is observed, making the cross conjugation not as efficient as in the case of a planar structure. The borone complex has tetrahedral geometry. In the crystal, molecules are conected by weak C—H...F hydrogen bonds.