A homology model of penicillin acylase from Alcaligenes faecalis and in silico evaluation of its selectivity

A three-dimensional model of the relatively unknown penicillin acylase from Alcaligenes faecalis (PA-AF) was built up by means of homology modeling based on three different crystal structures of penicillin acylase from various sources. An in silico selectivity study was performed to compare this homology model to the structure of the Escherichia coli enzyme (PA-EC) in order to find any selectivity differences between the two enzymes. The program GRID was applied in combination with the principal component analysis technique to identify the regions of the active sites where the PAs potentially engage different interactions with ligands. These differences were further analyzed and confirmed by molecular docking simulations. The PA-AF homology model provided the structural basis for the explanation of the different enantioselectivities of the enzymes previously demonstrated experimentally and reported in the literature. Different substrate selectivities were also predicted for PA-AF compared to PA-EC. Since no crystallographic data are available for PA-AF to date, the three-dimensional homology model represents a useful and efficient tool for fully exploiting this attractive and efficient biocatalyst, particularly in enantioselective acylations of amines.     

A Virtual Head Driven by Music Expressivity

In this paper, we present a system that visualizes the expressive quality of a music performance using a virtual head. We provide a mapping through several parameter spaces: on the input side, we have elaborated a mapping between values of acoustic cues and emotion as well as expressivity parameters; on the output side, we propose a mapping between these parameters and the behaviors of the virtual head. This mapping ensures a coherency between the acoustic source and the animation of the virtual head. After presenting some background information on behavior expressivity of humans, we introduce our model of expressivity. We explain how we have elaborated the mapping between the acoustic and the behavior cues. Then, we describe the implementation of a working system that controls the behavior of a human-like head that varies depending on the emotional and acoustic characteristics of the musical execution. Finally, we present the tests we conducted to validate our mapping between the emotive content of the music performance and the expressivity parameters.     

Is there more to complicated grief than depression and posttraumatic stress disorder? A test of incremental validity.

There is growing interest in complicated grief reactions as a possible new diagnostic category for inclusion in the Diagnostic and Statistical Manual of Mental Disorders. However, no research has yet shown that complicated grief has incremental validity (i.e., predicts unique variance in functioning). The authors addressed this issue in 2 studies by comparing grief, depression, and posttraumatic stress disorder (PTSD) symptoms with different measures of functioning (interviewer ratings, friend ratings, self-report, and autonomic arousal). The 1st study (N = 73) used longitudinal data collected at 4 and 18 months postloss, and the 2nd study (N = 447) used cross-sectional data collected 2.5-3.5 years postloss. With depression and PTSD controlled, grief emerged as a unique predictor of functioning, both cross-sectionally and prospectively. The findings provide convergent support for the incremental validity of complicated grief as an independent marker of bereavement-related psychopathology. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Easy Preparation of Liposome@PDA Microspheres for Fast and Highly Efficient Removal of Methylene Blue from Water

Mussel-inspired chemistry was usefully exploited here with the aim of developing a high-efficiency, environmentally friendly material for water remediation. A micro-structured material based on polydopamine (PDA) was obtained by using liposomes as templating agents and was used for the first time as an adsorbent material for the removal of methylene blue (MB) dye from aqueous solutions. Phospholipid liposomes were made by extrusion and coated with PDA by self-polymerization of dopamine under simple and mild conditions. The obtained Liposome@PDA microspheres were characterized by DLS and Zeta potential analysis, TEM microscopy, and FTIR spectroscopy. The effects of pH, temperature, MB concentration, amount of Liposome@PDA, and contact time on the adsorption process were investigated. Results showed that the highest adsorption capacity was obtained in weakly alkaline conditions (pH = 8.0) and that it could reach up to 395.4 mg g⁻¹ at 298 K. In addition, adsorption kinetics showed that the adsorption behavior fits a pseudo-second-order kinetic model well. The equilibrium adsorption data, instead, were well described by Langmuir isotherm. Thermodynamic analysis demonstrated that the adsorption process was endothermic and spontaneous (ΔG⁰ = −12.55 kJ mol⁻¹, ΔH⁰ = 13.37 kJ mol⁻¹) in the investigated experimental conditions. Finally, the applicability of Liposome@PDA microspheres to model wastewater and the excellent reusability after regeneration by removing MB were demonstrated.     

Power‐efficient analog design based on the class AB super source follower

A class AB version of the conventional super source follower (SSF) is described. The circuit greatly increases slew rate (SR) and current efficiency, maintaining the low distortion and low output resistance of the SSF. Class AB operation is achieved without extra power dissipation or supply requirements, and without bandwidth or noise degradation. The circuit can advantageously replace the SSF in a wide variety of analog systems, opening a new research line in analog design. To illustrate the widespread application of this cell, a class AB differential unity‐gain buffer, a class AB differential current mirror and two class AB differential transconductors are designed, fabricated in a 0.5µm CMOS technology and tested. Measurement results using a dual supply of ±1.65V show that the proposed class AB version of the SSF improves SR by a factor 21.5 and increases bandwidth by 10%, keeping noise level, input range, power consumption, and supply requirements unaltered. The fabricated class AB current mirror features a THD at 100 kHz of ? 62dB for signal currents 20 times larger than the bias current. The fabricated transconductors feature an IM3 at 1 MHz of ? 56.6dB for output currents more than 13 times larger than the bias currents. Copyright © 2011 John Wiley & Sons, Ltd.     

A New Smoothened Antagonist Bearing the Purine Scaffold Shows Antitumour Activity In Vitro and In Vivo

The Smoothened (SMO) receptor is the most druggable target in the Hedgehog (HH) pathway for anticancer compounds. However, SMO antagonists such as vismodegib rapidly develop drug resistance. In this study, new SMO antagonists having the versatile purine ring as a scaffold were designed, synthesised, and biologically tested to provide an insight to their mechanism of action. Compound 4s was the most active and the best inhibitor of cell growth and selectively cytotoxic to cancer cells. 4s induced cell cycle arrest, apoptosis, a reduction in colony formation and downregulation of PTCH and GLI1 expression. BODIPY-cyclopamine displacement assays confirmed 4s is a SMO antagonist. In vivo, 4s strongly inhibited tumour relapse and metastasis of melanoma cells in mice. In vitro, 4s was more efficient than vismodegib to induce apoptosis in human cancer cells and that might be attributed to its dual ability to function as a SMO antagonist and apoptosis inducer.     

Tribocorrosion and corrosion behavior of stainless steel coated with DLC films in ethanol with different concentrations of water

There has been a recent increase in both the production and consumption of ethanol due to the numerous environmental advantages that it offers, such as the fact that it can be produced from a variety of renewable materials, for instance corn and cellulose, or it can be obtained from sugarcane bagasse and biomass (2nd and 3rd generation ethanol). The result of this is that nowadays ethanol is widely seen as the dominant biofuel – or as a blend component in gasoline or pure fuel - in many countries.However, one disadvantage of the use of ethanol is the high corrosive behavior that occurs when its hygroscopic properties are exposed to a large number of materials. Xiaoyuan Lou and Preet Singh showed that the increase of water concentration in ethanol induces pitting and metal loss. Diamond-Like Carbon (DLC) films may be a solution to this problem due to the fact that they can be deposited inside tubes, offer good protection levels against corrosion, and reduce the friction coefficient and wear.This paper shows the tribocorrosion and corrosion studies of DLC films deposited on stainless steel grade 304 (SS304) substrates in order to gauge its appropriateness usage in the construction of pipelines and fuel storage tanks. The surface morphology was analyzed before and after 14 days of immersion. The tribocorrosion, friction coefficient, and wear rate were studied in ethanol to see the effects of water concentration. The films showed good adherence to the substrates. Corrosion and tribocorrosion results showed that for bare Stainless Steel 304 the increase of the water content increases the corrosion and the friction coefficient. DLC coated samples presented few points of delamination, and the friction coefficient and open circuit potentials were very low compared with the bare sample which was water concentration independent.     

Absolute Configuration of 4-Methyl-3-Heptanone and 4-Methyl-3-Heptanol from Mandibular Glands of Virgin Males and Females ofAtta sexdens rubropilosa

(S)-;(+)-4-Methyl-3-heptanone is the principal component in the secretion from the mandibular glands of unmated and mated males and females ofAtta sexdens rubropilosa. In mated and unmated females, it is essentially the only component in the glandular secretion. In unmated males up to 50% of the secretion is a mixture of (3S, 4S)- and (3R, 4S)-4-methyl-3-heptanol. After mating, the amount of alcohol in the males decreases markedly.     

Effect of olive paste kneading process time on the overall quality of virgin olive oil

The influence of the olive paste malaxation time on the composition and the industrial output of oil was investigated. To this purpose, three Italian olive varieties (Leccino, Dritta, Caroleo) were processed with a centrifugal system for six malaxation periods (0, 15, 30, 45, 60 and 75 min). The concentrations of the majority of the oil constituents changed during the malaxation. However, these changes were not significant for all of them: the contents of β‐carotene, the major xanthophylls, chlorophylls a and b, pheophytins a and b in the oils increased progressively with increasing malaxing times, whereas the contents of simple and hydrolysable phenols (secoiridoid derivatives), o‐diphenols and total phenols decreased. A significant increase in total volatiles and green volatiles of the lipoxygenase cascade (C₆ aldehydes, C₆ alcohols, C₅ alcohols and C₅ carbonyls) was detected. An opposite trend was observed for the green C₆ esters. As a result, the global analytical quality, flavour, aroma and shelf‐life of the oils were negatively affected. The oil yield increased substantially up to 45 min of paste malaxation times. Beyond 60 min, the yields tended to decrease.