Monoethanolamine clusters as prototypes of the inherent structure elements of the liquid

Possible motives of the inherent structure of liquid monoethanolamine determined by the peculiarities of the hydrogen-bond network in the absence of thermal perturbations have been analyzed for the first time based on the results of quantum-chemical calculations of molecular clusters of monoethanolamine, which is a model substance of biological systems and a cryoprotective agent in cryobiology.     

On the structures of ethylene glycol,monoethanolamine, and ethylenediamine in the liquid phase

Characteristics of instant (I) and frozen (F) structures of ethylene glycol (EG), monoethanolamine (MEA), and ethylenediamine (ED) are determined by means of molecular dynamics in the temperature range of 268–443 K. Radial distribution functions are obtained and compared for the I- and F-structures of fluids. Coordination numbers of molecules are calculated and the energies of intermolecular hydrogen bonds are estimated for the studied compounds. The greatest difference between the I- and F-structures is observed in ED, and the least difference is observed in EG. The F-structures are compared to the crystal structures of the studied compounds.     

Features of preparation of sorption-active amino hydroxy derivatives of polycaproamide-polyglycidyl methacrylate graft copolymers

Specific features of polymer-analogous transformations of polycaproamide-polyglycidyl methacrylate graft copolymers under the action of monoethanolamine were revealed, and the influence of the functionality of aliphatic amines on the process was analyzed.     

乙醇胺类原料形成亚硝胺的比较

为了探究目前表面活性剂生产和应用中用脂肪酸甲基单乙醇酰胺或脂肪酸单乙醇酰胺替代脂肪酸二乙醇酰胺的趋势的可行性,本文首先采用亚硝酸叔丁酯法合成3种乙醇胺的亚硝胺化合物作为基准物,通过鉴定产物结构研究亚硝胺的形成历程,然后以亚硝酸法合成亚硝胺化合物,通过生成率比较3种乙醇胺形成亚硝胺化合物的难易程度。 亚硝化历程分析结果表明,二乙醇胺或甲基单乙醇胺均直接形成相应的亚硝胺,而单乙醇胺通过歧化反应生成二乙醇胺继而形成少量N-亚硝基二乙醇胺。 与二乙醇胺相比,甲基单乙醇胺或单乙醇胺更不易生成亚硝胺,因此用脂肪酸甲基单乙醇酰胺或脂肪酸单乙醇酰胺替代脂肪酸二乙醇酰胺是合理可行的。 本研究结果对保障人类生命健康安全具有理论和实践意义。     

Two-Step Electrodialysis Treatment of Monoethanolamine to Remove Heat Stable Salts

Electrodialysis technology was adapted to removal of heat stable salts from aqueous solutions of alkanolamine absorbents, with monoethanolamine as example. Removal of anions of heat stable salts by electrodialysis from a 30 wt % aqueous solution of monoethanolamine with the degree of carbonation of 0.2 mol of CO₂ per mole of monoethanolamine was studied. The two-step removal of heat stable salts by electrodialysis allows the monoethanolamine loss to be reduced and the concentration of residual CO₂ in the absorbent solution to be decreased. The suggested two-step electrodialysis treatment scheme allows the concentration of heat stable salts to be maintained on the required level from the viewpoint of their corrosion activity, the total volume of the concentrate to be decreased by 50%, and the monoethanolamine loss to be decreased by 30%. The treatment unit with the circulation volume of the monoethanol absorbent of 100 m³ h^–1 was calculated for confirming the efficiency of the two-step electrodialysis treatment scheme. As compared to the one-step electrodialysis treatment scheme, the two-step scheme ensures recovery of 50% of monoethanolamine at the same efficiency of the removal of heat stable salts.     

Ultrafast dynamics of a solution in spatially restricted environments studied by photothermal spectroscopies

The ultrafast dynamics of a solution in spatially restricted environments was studied by using the ultrafast transient lens (UTL) method. The UTL method is used to monitor the molecular dynamics of a solution by means of a change in the refractive index, which is advantageous for investigating the molecular dynamics of restricted systems. We investigated the photoisomerization of azobenzene derivatives in cyclodextrin nanocavities and revealed how the confinement affects the photoisomerization dynamics and yields. We also studied the relaxation dynamics of photo-excited auramine O (AuO) in a water/aerosol-OT/n-heptane reversed micelle. Both the perturbed properties of the included water and the interactions between AuO and the interface of the reversed micelle strongly appeared to affect the relaxation dynamics. At the same time, we observed a change in the refractive index suggesting a structural change of the micelles in the picosecond region that could not be detected by transient absorption spectroscopy. In addition, we developed the total internal reflection UTL (TIR-UTL) method to monitor the ultrafast molecular dynamics at the liquid interface. The relaxation dynamics of photoexcited AuO at the silica/water interface were observed with subpicosecond time resolution, and it was revealed that the interaction with the interface strongly inhibited the relaxation process. These results demonstrated the advantages of the UTL method for investigating the molecular dynamics of a solution in spatially restricted environments.     

Effect of Composition and Structure of Aqueous Monoethanolamine Solutions on Carbon Dioxide Sorption and Desorption in Purification of Gas Mixtures

Possibility of raising the efficiency of the monoethanolamine purification of gas mixtures to remove carbon dioxide is demonstrated with consideration for the real intermolecular interactions and the structuring in the absorbent solution. The composition and structure of individual aqueous monoethanolamine solutions with various concentrations and of the same solutions saturated with carbon dioxide were examined. The methods of viscometry and conductometry demonstrated that, at monoethanolamine concentrations exceeding 12 ± 2 wt %, micelles are formed on the background of the existence of associates with intermolecular hydrogen bonds. This necessitates use of high temperatures (120?140°C) in the stage of carbon dioxide desorption. It was found that using a 12 wt % aqueous solution of monoethanolamine in purification of gas mixtures makes it possible to lower the desorption temperature of carbon dioxide to 90°C. This process is more efficient than the standard technology of CO₂ removal from a 30 wt % monoethanolamine solution. This is so because, in addition to a lower expenditure of heat, the extraction of carbon dioxide grows by 16% at a simultaneous decrease in the absorbent expenditure by at least a factor of 2.5.     

Mössbauer study of structurally ordered iron coordination compounds and polyurethanes crosslinked by them

The structure of a metal-complex system based on ferric chloride and monoethanolamine and the products of interaction of this system with ε-caprolactam and a urethane prepolymer was studied by Mössbauer spectroscopy. It was found that iron ions in the coordination compounds of interest are linked with one another in a chain structure via chloride bridges. The columnar structure of metal complexes, the presence of magnetic ordering in these complexes below 70 K, and the feasibility of formation of metal complexes ordered in the same manner in a flexible-chain polymer matrix containing electron-donating groups were revealed.     

Effect of Glycine and Monoethanolamine on the Stability and Reductive Activity of Thiourea Dioxide in Aqueous Solutions

The effect of glycine and monoethanolamine on the stability and reductive activity of thiourea dioxide in the reaction with acid orange II dye was studied. It was found that, in contrast to glycine, introduction of additives of monoethanolamine into aqueous solution of thiourea dioxide substantially increases its reductive activity in alkaline solutions, although the stability of the thiourea dioxide monoethanol amine derivative in alkaline solutions is much lower than that of thiourea dioxide and the product of its reaction with glycine.     

The structure of crystalline monoethanolamine and a model of its structural rearrangement on crystal melting

A model of structural rearrangement upon melting of crystalline monoethanolamine (MEA) was proposed on the basis of analysis of literature data on the structure of crystalline and liquid monoethanolamine (MEA), the structure and conformation of MEA molecule in gas, liquid, and solid state, and a number of physicochemical properties of liquid MEA. The results were compared with the model of crystalline ethylene glycol melting suggested by the authors earlier.     

Analysis of monoethanolamine by derivatization with Marfey's reagent and HPLC

A sensitive and selective method for determining the residual monoethanolamine in a developmental drug substance is developed and validated. Marfey's reagent, which is commonly used for the chiral analysis of amino acids, is reacted with the primary amine group of monoethanolamine and then analyzed by high-performance liquid chromatography-UV at 340 nm. Quantitation is performed by a standard addition method by preparing drug substance samples with added monoethanolamine ranging from 0.25-1.0 microg/mL (equivalent to 12.5-50 ppm with respect to the drug substance). The method performance is evaluated for linearity, specificity, detection and quantitation limits, accuracy, precision, and sample stability. The method is linear from 0.25-1.0 microg/mL with a coefficient of determination (r(2)) > 0.95. The accuracy and precision obtained is 105.5 +/- 4.8% (n = 3). The limits of detection and quantitation are 0.03 and 0.10 microg/mL, respectively. Instrument precision (% relative standard deviation of six injections of a derivatized 0.5 microg/mL monoethanolamine solution on two separate days) is >/= 2.0%. This method is suitable for the determination of monoethanolamine at the 25 ppm level in drug substance.     

Gravimetric And Quantum-chemical Study of Interaction of Monoethanolamine Vapor With Silica Surface

Kinetics of the monoethanolamine vapor adsorption on the surface of silica previously deposited onto quartz plate was examined by the piezoelectric microweighing. With the assumptions which are in accord with the experimental data, the kinetic equation of the process was obtained and thus the adsorption and desorption constants were found. The structure of the possible adsorption complexes was studied in the framework of the quantum-chemical MNDO method and the conclusion was made that the two-center adsorption of the monoethanolamine on the silica surface proceeds as a two-stage process with the participation of both functional groups. The bonding is mainly effected owing to the proton-acceptor properties of amine groups. This revised version was published online in August 2006 with corrections to the Cover Date.     

双功能离子液体的合成及二氧化碳捕集性能

采用两步法合成了新型功能化离子液体1-甲氧基乙基-3-甲基咪唑甘氨酸([C_3O_1mim][Gly]),并研究了其对CO_2的吸收性能.利用核磁共振、红外光谱及热重分析等手段进行表征,验证了该离子液体的结构,且发现其具有较高的热稳定性.对比单乙醇胺(MEA),考察了[C_3O_1mim][Gly]在不同温度下对CO_2的捕集能力,结果表明,[C_3O_1mim][Gly]在40℃下的吸收容量可达1.26 mol CO_2/mol IL,远高于MEA,这表明[C_3O_1mim][Gly]对CO_2具有良好的吸收能力,吸收容量随着温度升高而降低.该离子液体同时具有良好的循环稳定性,进行5次吸收解吸操作后仍可保持较高的CO_2吸收量.对该离子液体吸收CO_2进行了动力学研究,结果表明,Pseudo-second-order模型能够较好地描述该吸收过程.     

Elucidating the Glucokinase Activating Potentials of Naturally Occurring Prenylated Flavonoids: An Explicit Computational Approach

Glucokinase activators are considered as new therapeutic arsenals that bind to the allosteric activator sites of glucokinase enzymes, thereby maximizing its catalytic rate and increasing its affinity to glucose. This study was designed to identify potent glucokinase activators from prenylated flavonoids isolated from medicinal plants using molecular docking, molecular dynamics simulation, density functional theory, and ADMET analysis. Virtual screening was carried out on glucokinase enzymes using 221 naturally occurring prenylated flavonoids, followed by molecular dynamics simulation (100 ns), density functional theory (B3LYP model), and ADMET (admeSar 2 online server) studies. The result obtained from the virtual screening with the glucokinase revealed arcommunol B (−10.1 kcal/mol), kuwanon S (−9.6 kcal/mol), manuifolin H (−9.5 kcal/mol), and kuwanon F (−9.4 kcal/mol) as the top-ranked molecules. Additionally, the molecular dynamics simulation and MM/GBSA calculations showed that the hit molecules were stable at the active site of the glucokinase enzyme. Furthermore, the DFT and ADMET studies revealed the hit molecules as potential glucokinase activators and drug-like candidates. Our findings suggested further evaluation of the top-ranked prenylated flavonoids for their in vitro and in vivo glucokinase activating potentials.     

Dehydration of monoethanolamine over alkali-exchanged zeolites

The dehydration of monoethanolamine was carried out over a series of alkali-exchanged zeolites and aluminophosphate molecular sieves. The main product over all these samples is ethylenimine (EI). The Lewis basicity and Lewis acidity in these samples were characterized by the charges on framework oxygens and the charges on, extraframework cations divided by the square of the atomic radius, respectively, which were calculated from the Sanderson Electronegativity Equalization method (EEM). The relationship between these parameters and the EI yield suggests that the reaction is both Lewis basicity and Lewis acidity dependent. Moreover, the pore structure is also an important factor, which influences the EI formation. However, the deactivation is serious for some of these catalysts and the possible reasons for this deactivation are discussed.     

Gas-chromatographic determination of monoethanolamine and its salts of inorganic and organophosphorus acids present in combination

A gas-chromatographic procedure was proposed for the separate determination of monoethanolamine and its salts of hydrofluoric, hydrochloric, and alkylphosphonic acids in the reaction mixtures formed in the course of detoxication of chemical warfare agents of various classes. The procedure is based on the conversion of monoethanolamine and its salts into acyl derivatives and their elution from a Chromatographie system at different injector temperatures. The determination error is no worse than 5 rel %.     

兔子朊蛋白结构稳定性的分子动力学研究(英文)

朊蛋白病是一种能够对人类和动物带来致命影响,并具有高度传染性的神经退行性疾病.兔子是目前已经报道的哺乳类动物中对朊蛋白病免疫的少数几个物种之一.我们将分子动力学和操控式分子动力学模拟相结合,研究了兔子正常朊蛋白的结构稳定性;同时讨论了蛋白结构的收敛性及刚性分布,并揭示了兔子朊蛋白中关键二级结构的动力学以及受力各向异性特征,证实了兔子朊蛋白结构的稳定性特征.     

Recovery of perrhenate ions with a macrocellular anion exchanger based on epoxidized monoethanolamine vinyl ether, allyl glycidyl ether, and polyethyleneimine

Sorption of perrhenate ions by a new anion exchanger based on epoxidized monoethanolamine vinyl ether, allyl glycidyl ether, and polyethyleneimine was studied. It was found that the anion exchanger has a high sorption capacity for rhenium ions.     

Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR

The knowledge of the free energy of binding of small molecules to a macromolecular target is crucial in drug design as is the ability to predict the functional consequences of binding. We highlight how a molecular dynamics (MD)-based approach can be used to predict the free energy of small molecules, and to provide priorities for the synthesis and the validation via in vitro tests. Here, we study the dynamics and energetics of the nuclear receptor REV-ERBα with its co-repressor NCoR and 35 novel agonists. Our in silico approach combines molecular docking, molecular dynamics (MD), solvent-accessible surface area (SASA) and molecular mechanics poisson boltzmann surface area (MMPBSA) calculations. While docking yielded initial hints on the binding modes, their stability was assessed by MD. The SASA calculations revealed that the presence of the ligand led to a higher exposure of hydrophobic REV-ERB residues for NCoR recruitment. MMPBSA was very successful in ranking ligands by potency in a retrospective and prospective manner. Particularly, the prospective MMPBSA ranking-based validations for four compounds, three predicted to be active and one weakly active, were confirmed experimentally.     

纤维素-三（3,5-二甲苯基氨基甲酸酯）手性固定相拆分氨鲁米特对映体

以纤维素-三（3,5-二甲苯基氨基甲酸酯）为手性固定相（Chiralcel OD-H）在高效液相色谱上拆分了氨鲁米特对映体。通过测定氨鲁米特在正己烷/乙醇和正己烷/异丙醇中的溶解度,优选了对样品溶解度大的流动相体系,并考察了流动相添加剂乙醇胺对拆分效果的影响。在此基础上进一步研究了流动相中乙醇含量、柱温和进样量对分离因子、分离度、不对称因子和理论板数的影响,从而确定了最佳的拆分条件：固定相为Chiralcel OD-H,流动相为正己烷/乙醇/乙醇胺（体积比为30：70：0.1）,柱温25℃。本文所得结果可为工业放大提供基础数据。