Performance of New Biodegradable Di‐Sulfonate Surfactants as Hydrotropes in High‐Temperature and Salinity Environments

Propyl alkyl ether sulfonate (PAES) surfactants, recently developed by The Dow Chemical Company, show excellent electrolyte, hard water and caustic solubility, with attractive ECOTOX profile and biodegradability. Due to their unique structure and properties, they are good candidates for use as hydrotropes in formulations containing nonionic surfactants. The goal of these studies was to evaluate hydrotropic efficiency of PAES materials via cloud point analysis. The effects of PAES alkyl tail length, concentration, and mono‐ and di‐sulfonate components on the cloud point of TERGITOL? 15‐S‐9 in solutions of varying electrolyte strength were investigated. In the presence of high electrolyte levels, PAES 12C had the highest hydrotropic efficiency of all materials tested, including commonly used commercial hydrotropes. Di‐sulfonate components of the PAES materials were found to be more efficient hydrotropes than mono‐sulfonate in high electrolyte environments for all tail lengths tested. The di/mono ratio and tail length were found to be critical parameters.     

UNICORE 6 — Recent and Future Advancements

UNICORE is a European Grid Technology with more than 10 years of history. Originating from the Supercomputing domain, the latest version UNICORE 6 has turned into a general-purpose Grid technology that follows established standards and offers a rich set of features to its users. The paper starts with an architectural insight into UNICORE 6, highlighting the workflow features, standards and the different clients. Next, the current state of advancement is presented by describing recent developments. The paper closes with an outlook on future planned developments.     

Discovery of an Acyclic Nucleoside Phosphonate that Inhibits Mycobacterium tuberculosis ThyX Based on the Binding Mode of a 5‐Alkynyl Substrate Analogue

The urgent need for new antibiotics poses a challenge to target un(der)exploited vital cellular processes. Thymidylate biosynthesis is one such process due to its crucial role in DNA replication and repair. Thymidylate synthases (TS) catalyze a crucial step in the biosynthesis of thymidine 5‐triphosphate (TTP), an elementary building block required for DNA synthesis and repair. To date, TS inhibitors have only been successfully applied in anticancer therapy due to their lack of specificity for antimicrobial versus human enzymes. However, the discovery of a new family of TS enzymes (ThyX) in a range of pathogenic bacteria that is structurally and biochemically different from the “classic” TS (ThyA) has opened the possibility to develop selective ThyX inhibitors as potent antimicrobial drugs. Here, the interaction of the known inhibitor 5‐(3‐octanamidoprop‐1yn‐1yl)‐2′‐deoxyuridine‐5′‐monophosphate ( 1 ) with Mycobacterium tuberculosis ThyX enzyme is explored using molecular modeling starting from published crystal structures, with further confirmation through NMR experiments. While the deoxyuridylate (dUMP) moiety of compound 1 occupies the cavity of the natural substrate in ThyX, the rest of the ligand (the “5‐alkynyl tail”) extends to the outside of the enzyme between two of its four subunits. The hydrophobic pocket that accommodates the alkyl part of the tail is formed by displacement of Tyr 44.C, Tyr 108.A and Lys 165.A. Changes to the resonance of the Lys 165 NH₃ group upon ligand binding were monitored in a titration experiment by 2D HISQC NMR. Guided by the results of the modeling and NMR studies, and inspired by the success of acyclic antiviral nucleosides, compounds where a 5‐alkynyl uracyl moiety is coupled to an acyclic nucleoside phosphonate (ANP) were synthesized and evaluated. Of the compounds evaluated, sodium (6‐(5‐(3‐octanamidoprop‐1‐yn‐1‐yl)‐2,4‐dioxo‐3,4‐dihydropyrimidin‐1(2H)‐yl)hexyl)phosphonate ( 3 e ) exhibited 43 % of inhibitory effect on ThyX at 50 μM . While only modest activity was achieved, this is the first example of an ANP inhibiting ThyX, and these results can be used to further guide structural modifications to this class to develop more potent compounds with potential application as antibacterial agents acting through a novel mechanism of action.     

Evaluating the combined effect of water activity,pH and temperature on ochratoxin A production by Aspergillus ochraceus and Aspergillus carbonarius οn culture medium and Corinth raisins

The objectives of this study were: (a) to evaluate the potential of the ELISA method in the determination of the produced OTA by Aspergillus ochraceus and Aspergillus carbonarius in malt extract agar (MEA) at different pH (3.9, 5.1, 5.9, 6.8), water activity (a_w) (0.87, 0.93, 0.99), and temperature (10, 15, 20, 25, 30, 40 °C) levels, providing a rapid screening for the optimum and marginal conditions of OTA production, (b) to comparatively evaluate the performance of ELISA and HPLC method, and (c) to evaluate the ability of A. ochraceus to produce OTA in rehydrated Corinth raisins during storage for 36 days. Two independent experiments were carried out to estimate OTA production on MEA and Corinth raisins. The produced OTA was evaluated qualitatively by the ELISA method and selected cases were verified by HPLC. The levels of OTA decreased with water activity, whereas pH seemed to have no specific effect. Furthermore, A. ochraceus produced maximum amounts of OTA on raisins at the 24th day of incubation, indicating that the endogenous microflora may restrictively affect OTA production. The knowledge of optimal and marginal levels of ecological factors in order to optimise post-harvest and storage of food products may significantly affect the production of OTA. Moreover, endogenous microflora of certain foodstuffs may cause OTA detoxification and consequently reduction of OTA levels; a fact that has to be taken into account in food commodities such as raisins, grapes, and wine.     

Biobehavioral approaches to the treatment of essential hypertension.

Despite recent advances in the medical management of hypertension, chronically elevated blood pressure remains a major health problem in the United States, affecting almost 50 million Americans. It is widely recognized that lifestyle factors contribute to the development and maintenance of elevated blood pressure. This article critically reviews current approaches to the nonpharmacological treatment of high blood pressure and highlights outcome studies of exercise, weight loss and dietary modification, and stress management and relaxation therapies. Methodological issues in the assessment and treatment of hypertension are discussed, along with possible mechanisms by which lifestyle modification may reduce elevated blood pressure. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Ru-Containing Polymeric Catalysts for Cellulose Conversion to Polyols

In this paper Ru-containing catalysts based on hypercrosslinked polystyrene (MN-270) and its functional analogues (MN-100 and MN-500) were studied for the first time in cellulose hydrolytic hydrogenation. The catalysts were characterized using transmission electron microscopy (TEM), high resolution TEM, and porosity measurements. Catalytic studies demonstrated that the catalyst containing 1.0 % Ru and based on MN-270 is the most active. The total yield of sorbitol and mannitol was 50 % on the average at 85 % cellulose conversion.     

Coupled heat conduction and thermal stress analyses in particulate composites

This study introduces two micromechanical modeling approaches to analyze spatial variations of temperatures, stresses and displacements in particulate composites during transient heat conduction. In the first approach, a simple micromechanical model based on a first order homogenization scheme is adopted to obtain effective mechanical and thermal properties, i.e., coefficient of linear thermal expansion, thermal conductivity, and elastic constants, of a particulate composite. These effective properties are evaluated at each material (integration) point in three dimensional (3D) finite element (FE) models that represent homogenized composite media. The second approach treats a heterogeneous composite explicitly. Heterogeneous composites that consist of solid spherical particles randomly distributed in homogeneous matrix are generated using 3D continuum elements in an FE framework. For each volume fraction (VF) of particles, the FE models of heterogeneous composites with different particle sizes and arrangements are generated such that these models represent realistic volume elements “cut out” from a particulate composite. An extended definition of a RVE for heterogeneous composite is introduced, i.e., the number of heterogeneities in a fixed volume that yield the same expected effective response for the quantity of interest when subjected to similar loading and boundary conditions. Thermal and mechanical properties of both particle and matrix constituents are temperature dependent. The effects of particle distributions and sizes on the variations of temperature, stress and displacement fields are examined. The predictions of field variables from the homogenized micromechanical model are compared with those of the heterogeneous composites. Both displacement and temperature fields are found to be in good agreement. The micromechanical model that provides homogenized responses gives average values of the field variables. Thus, it cannot capture the discontinuities of the thermal stresses at the particle-matrix interface regions and local variations of the field variables within particle and matrix regions.     

Triacylglycerol Species of Less Common Edible Vegetable Oils

Chromatographic and spectroscopic methods used for the detection and quantification of triacylglycerol (TAG) species present in less common edible vegetable oils (almond, hazelnut, pumpkin seed, safflower, sesame, walnut, and wheatgerm oils) are reviewed. For these oils, as well as for thistle oil and high-oleic sunflower oil, for which no data exist on their TAG composition, both high-performance liquid chromatography (HPLC) and gas chromatography (GC) chromatographic plus spectrometric techniques have also been performed. Triacylglycerol comparison of the data found in the literature is also presented. Five fatty acyl moieties (palmitoyl-, stearoyl-, oleoyl-, linoleoyl-, and linolenoyl-) are found to mainly contribute to the formation of TAG species of the aforementioned edible vegetable oils, whereas six more (palmitoleoyl-, arachidoyl-, gadoleoyl-, heptadecenoyl-, margaroyl-, and erucoyl-) are reported as minors. Only 19 to 33 TAG make up the mass of these oils. These TAG are also found in most common edible oils, thus indicating a “uniformity” in the minor and main TAG composition of edible vegetable oils. Trioleoyl-glycerol predominates in almond (13.3-48.6%), hazelnut (35.3-57.9%), and high oleic sunflower (44.2% and 52.9%) oils, trilinoleoyl-glycerol in safflower (40.1-49.7%), thistle (36.9% and 46.0%), walnut (25.9-38.1%), and wheatgerm (15.7-33.0%) oils. Sesame and pumpkin seed oils are rich in dioleoyl-linoleoyl-glycerol (5.9-17.5%, 9.5% and 18.6%, respectively) and oleoyl-dilinoleoyl-glycerol (8.0-18.7% and 12.8-21.1%, respectively).