Synthesis of New Phenolic Derivatives of Quinazolin-4(3H)-One as Potential Antioxidant Agents—In Vitro Evaluation and Quantum Studies

Considering the important damage caused by the reactive oxygen (ROS) and nitrogen (RNS) species in the human organism, the need for new therapeutic agents, with superior efficacy to the known natural and synthetic antioxidants, is crucial. Quinazolin-4-ones are known for their wide range of biological activities, and phenolic compounds display an important antioxidant effect. Linking the two active pharmacophores may lead to an increase of the antioxidant activity. Therefore, we synthesized four series of new hybrid molecules bearing the quinazolin-4-one and phenol scaffolds. Their antioxidant potential was evaluated in vitro, considering different possible mechanisms of action: hydrogen atom transfer, ability to donate electrons and metal ions chelation. Theoretical quantum and thermodynamical calculations were also performed. Some compounds, especially the ortho diphenolic ones, exerted a stronger antioxidant effect than ascorbic acid and Trolox.     

Molecular Salt Effects in the Gas Phase: Tuning the Kinetic Basicity of [HCCLiCl]− and [HCCMgCl2]− by LiCl and MgCl2

A combination of gas‐phase ion–molecule reaction experiments and theoretical kinetic modeling is used to examine how a salt can influence the kinetic basicity of organometallates reacting with water. [HC?CLiCl]^? reacts with water more rapidly than [HC?CMgCl₂]^?, consistent with the higher reactivity of organolithium versus organomagnesium reagents. Addition of LiCl to [HC?CLiCl]^? or [HC?CMgCl₂]^? enhances their reactivity towards water by a factor of about 2, while addition of MgCl₂ to [HC?CMgCl₂]^? enhances its reactivity by a factor of about 4. Ab initio calculations coupled with master equation/RRKM theory kinetic modeling show that these reactions proceed via a mechanism involving formation of a water adduct followed by rearrangement, proton transfer, and acetylene elimination as either discrete or concerted steps. Both the energy and entropy requirements for these elementary steps need to be considered in order to explain the observed kinetics.     

Computational design of rasagiline derivatives: Searching for enhanced antioxidant capability

A set of new rasagiline derivatives is presented. They were designed to be antioxidant compounds with the potential to be used for treating neurodegenerative disorders. They are expected to be multifunctional molecules that can help reduce oxidative stress, which is thought to contribute to neurodegenerative disorders. The CADMA-Chem computational protocol was used to produce rasagiline derivatives and to evaluate their likeliness as oral drugs and antioxidants. Three of them were identified as the most promising ones. They are proposed to be better free radical scavengers than rasagiline. In addition, they are expected to keep the parent's molecule neuroprotective capability. Hopefully, the results presented here would promote further experimental and theoretical investigations on these compounds.     

Development and Validation of Multi-Residue Method for Drugs Analysis in Human Feces by Liquid Chromatography–Tandem Mass Spectrometry

The use of veterinary drugs in animal production is a common practice to secure animal and human health. However, residues of administrated drugs could be present in animal food products. Levels of drugs in food of animal origin are regulated within the European Union. In recent years, residues have been detected not only in food, but also in the environmental elements such as water or soil, meaning that humans are involuntarily exposed to these substances. This article presents a multiclass method for the analysis of various therapeutic groups of pharmaceuticals in human feces. Pharmaceuticals are extracted from feces with an acid extraction solvent, and after filtration the extract was analyzed by HPLC–MS/MS. A limit of detection of 10 ng/g was achieved for 9 pharmaceuticals, with linearity over 0.99 and repeatability and reproducibility lower than 20%. The method was satisfactorily applied in 25 feces samples of individuals that had declared not to be under medical treatment for the last two months. Results indicate the presence of six different compounds at concentration between 10 and 456 ng/g. This preliminary study showed the involuntary exposure of human gut microbiota to active substances such as pharmaceuticals     

Glass fragility and atomic ordering on the intermediate and extended range

The relation between the fragility of glass-forming systems, a parameter which describes many of their key physical characteristics, and atomic scale structure is investigated by using neutron diffraction to measure the topological and chemical ordering for germania, or GeO(2), which is an archetypal strong glass former. We find that the ordering for this and other tetrahedral network-forming glasses at distances greater than the nearest neighbor can be rationalized in terms of an interplay between the relative importance of two length scales. One of these is associated with an intermediate range, the other with an extended range and, with increasing glass fragility, it is the extended range ordering which dominates.     

Numerical discrimination of intrachannel cross-phase modulation and intrachannel four-wave mixing and their respective effect on 40 Gbit/s transmissions

We propose a numerical method to accurately discriminate the influence of the different intrachannel nonlinear effects occurring in 40 Gbit/s optical transmissions, following an analogy with methods used to discriminate WDM interchannel effects. In contrast to other studies showing the predominance of intrachannel cross-phase modulation when low-dispersion fibers are used, in our study intrachannel four-wave mixing is the most penalizing effect in all investigated cases.     

Dissipative quantum chaos: transition from wave packet collapse to explosion

Using the quantum trajectories approach, we study the quantum dynamics of a dissipative chaotic system described by the Zaslavsky map. For strong dissipation the quantum wave function in the phase space collapses onto a compact packet which follows classical chaotic dynamics and whose area is proportional to the Planck constant. At weak dissipation the exponential instability of quantum dynamics on the Ehrenfest time scale dominates and leads to wave packet explosion. The transition from collapse to explosion takes place when the dissipation time scale exceeds the Ehrenfest time. For integrable nonlinear dynamics the explosion practically disappears leaving place to collapse.     

Synthesis of carbon black/polystyrene conductive nanocomposite. Pickering emulsion effect characterized by TEM

In this study, carbon black/polystyrene electrically conductive composites were obtained by suspension polymerization technique. The composite was characterized using transmission electron microscopy, which indicated two outstanding features concerning to the carbon black; first, that the carbon particles were adsorbed onto the surface of the polystyrene particles, similarly as in the Pickering emulsion phenomenon and second, that the primary aggregate structure of the carbon black was significantly affected by the dispersion process. On the other hand, the composite resistivity was in the order of 200 Ωcm, which was attributed to the direct contact of primary carbon black particles (percolation) and not to the tunneling effect. The obtained composite was evaluated as the electrically conductive element in SBR matrix.     

Entangling different degrees of freedom by quadrature squeezing cylindrically polarized modes

Quantum systems such as, for example, photons, atoms, or Bose-Einstein condensates, prepared in complex states where entanglement between distinct degrees of freedom is present, may display several intriguing features. In this Letter we introduce the concept of such complex quantum states for intense beams of light by exploiting the properties of cylindrically polarized modes. We show that already in a classical picture the spatial and polarization field variables of these modes cannot be factorized. Theoretically it is proven that by quadrature squeezing cylindrically polarized modes one generates entanglement between these two different degrees of freedom. Experimentally we demonstrate amplitude squeezing of an azimuthally polarized mode by exploiting the nonlinear Kerr effect in a specially tailored photonic crystal fiber. These results display that such novel continuous-variable entangled systems can, in principle, be realized.     

On the Haar measure of the quantumSU(N) group

We prove that the Haar state associated to the compact matrix quantum groupSU (N) is faithful for ]–1,1[,0, and anyN2.