Determination of triazines and dinitroanilines in waters by high-performance liquid chromatography after solid-phase extraction

A rapid and selective method for the simultaneous determination of triazines and dinitroanilines in real water matrices is suggested based on a preliminary adsorption on an RP-18 cartridge, an elution step using acetonitrile and HPLC separation with a Lichrosorb RP- Select B column and UV detection. The washing step cartridge is critical for triazines: terbutryn is eluted with quantitative recovery only after washing with an NH₃ solution. The degree of enrichment of the compounds studied has been determined: triazine recoveries are quantitative, while dinitroaniline recoveries are between 66% and 78% at the lowest fortification level. The detection limits for the ten herbicides are in the range 0.03-0.1 μg/l. The analysis time is 2 h.     

Surface Analysis of Titanium Cleaning and Activation Processes: Non-thermal Plasma Versus Other Techniques

A medium pressure (5 kPa) dielectric barrier discharge operating in different atmospheres (air and argon) is used to develop a fast and easy way to remove adsorbed carbon contamination. Chemical and physical changes at the sample surface after plasma treatment are studied, making use of contact angle measurements, X-ray photoelectron spectroscopy analysis and atomic force microscopy measurements. The obtained results are compared with other chemical and thermal treatments typically used. This comparison shows that plasma treatment at medium pressure is able to remove up to 20 % more of the adsorbed carbon compared to the classical cleaning methods, while at the same time being less aggressive, leaving the sub-surface chemistry unchanged. Moreover, the analysis techniques give a fundamental insight in the reactions processes at the titanium surface when exposed to a medium pressure plasma.     

On propagation in continuous random media

The analysis of wave propagation in continuous random media typically proceeds from the parabolic wave equation with back scatter neglected. A closed hierarchy of moment equations can be obtained by using the Novikov-Furutsu theorem. When the same procedure is applied in the spatial Fourier domain, one obtains a closed hierarchy of coupled moment equations for the forward- and back-scattered wavefields that is not restricted to narrow scattering angles nor to small local perturbations. The general equations are difficult to solve, but a Markov-like approximation is suggested by the form of the scattering terms. Simple algebraic solutions can be obtained if a narrow-angle-scatter approximation is then invoked. Thus, three distinct approximations are explicit in this analysis, namely closure, Markov and narrow-angle scatter.

The results show that the extinction of the coherent wavefield has a distinctly different form from the corresponding result for propagation in a sparse distribution of discrete scatteres. Furthermore, when the scatter is constrained to narrow forwardand back-scattered cones, there is no back-scatter enhancement. These results are discussed within the context of the extension of the spectral-domain formalism to discrete random media. The general continuous-media moment equations are developed but not solved. The results correct and extend an earlier analysis that used a perturbation approach to compute the scattering functions rather than the Novikov-Furutsu theorem.     

Trust and relational capital

Trust can be viewed at the same time as an instrument both for an agent selecting the right partners in order to achieve its own goals, and for an agent of being selected from other potential partners in order to establish with them a cooperation/collaboration and to take advantage from the accumulated trust. In this paper we will analyze trust as the agents’ relational capital. Starting from the classical dependence network with potential partners, we introduce the analysis of what it means for an agent to be trusted and how this condition could be strategically used from it for achieving its own goals, that is, why it represents a form of power. The idea of taking another agent’s point of view is especially important if we consider the amount of studies in social science that connect trust with social capital related issues. Although there is a big interest in literature about ‘social capital’ and its powerful effects on the wellbeing of both societies and individuals, often it is not clear enough what is it the object under analysis. Individual trust capital (relational capital) and collective trust capital not only should be disentangled, but their relations are quite complicated and even conflicting. To overcome this gap, we propose a study that first attempts to understand what trust is as capital of individuals. In which sense “trust” is a capital. How this capital is built, managed and saved. In particular, how this capital is the result of the others’ beliefs and goals. Then we aim to analytically study the cognitive dynamics of this object.     

Human Estrogen Receptor Alpha Antagonists,Part 3: 3-D Pharmacophore and 3-D QSAR Guided Brefeldin A Hit-to-Lead Optimization toward New Breast Cancer Suppressants

The estrogen receptor α (ERα) is an important biological target mediating 17β-estradiol driven breast cancer (BC) development. Aiming to develop innovative drugs against BC, either wild-type or mutated ligand-ERα complexes were used as source data to build structure-based 3-D pharmacophore and 3-D QSAR models, afterward used as tools for the virtual screening of National Cancer Institute datasets and hit-to-lead optimization. The procedure identified Brefeldin A (BFA) as hit, then structurally optimized toward twelve new derivatives whose anticancer activity was confirmed both in vitro and in vivo. Compounds as SERMs showed picomolar to low nanomolar potencies against ERα and were then investigated as antiproliferative agents against BC cell lines, as stimulators of p53 expression, as well as BC cell cycle arrest agents. Most active leads were finally profiled upon administration to female Wistar rats with pre-induced BC, after which 3DPQ-12, 3DPQ-3, 3DPQ-9, 3DPQ-4, 3DPQ-2, and 3DPQ-1 represent potential candidates for BC therapy.     

Iminyl radicals from alpha-azido o-iodoanilides via 1,5-H transfer reactions of aryl radicals: new transformation of alpha-azido acids to decarboxylated nitriles

The radical reaction of tributyltin hydride with o-iodo- N-methylanilides derived from alpha-azido acids provides an excellent access to alpha-(aminocarbonyl)iminyl radicals through 1,5-hydrogen transfer reaction of initially formed aryl radicals followed by beta-elimination of dinitrogen from ensuing alpha-azido-alpha-(aminocarbonyl)alkyl radicals. The outcoming iminyls display a peculiar tendency to form corresponding nitriles by beta-elimination of aminocarbonyl radicals.     

Impact of composition and morphology on the optical properties of Si-NC/P3HT thin films processed from solution

Blends of Si nanocrystals (Si-NCs) and organic semiconductors are promising materials for new optical and electronic devices processed from solutions. Here, we study how the optical properties of composite films containing Si-NCs and the organic semiconductor poly(3-hexylthiophene) (P3HT) are influenced by the composition and morphology resulting from different solution-processing parameters and different solvents used dichlorobenzene vs. chloroform). The optical spectra of the hybrid films are described using a simple phenomenological model, with which we can discern the contribution of each material in the films to the optical properties. From this analysis, we obtain quantitative information about the composition and morphology of the hybrid nanostructured films, which otherwise would be obtained from more demanding microscopy and spectroscopy techniques. For the case of the Si-NC/P3HT blend, we find that in films deposited from dichlorobenzene solutions the Si-NCs contribute sizably to light absorption.     

Histone deacetylase inhibitors: structure-based modeling and isoform-selectivity prediction

An enhanced version of comparative binding energy (COMBINE) analysis, named COMBINEr, based on both ligand-based and structure-based alignments has been used to build several 3-D QSAR models for the eleven human zinc-based histone deacetylases (HDACs). When faced with an abundance of data from diverse structure-activity sources, choosing the best paradigm for an integrative analysis is difficult. A common example from studies on enzyme-inhibitors is the abundance of crystal structures characterized by diverse ligands complexed with different enzyme isoforms. A novel comprehensive tool for data mining on such inhomogeneous set of structure-activity data was developed based on the original approach of Ortiz, Gago, and Wade, and applied to predict HDAC inhibitors' isoform selectivity. The COMBINEr approach (apart from the AMBER programs) has been developed to use only software freely available to academics.