Identification of a Prenyl Chalcone as a Competitive Lipoxygenase Inhibitor: Screening,Biochemical Evaluation and Molecular Modeling Studies

Cyclooxygenase (COX) and lipoxygenase (LOX) are key targets for the development of new anti-inflammatory agents. LOX, which is involved in the biosynthesis of mediators in inflammation and allergic reactions, was selected for a biochemical screening campaign to identify LOX inhibitors by employing the main natural product library of Brazilian biodiversity. Two prenyl chalcones were identified as potent inhibitors of LOX-1 in the screening. The most active compound, (E)-2-O-farnesyl chalcone, decreased the rate of oxygen consumption to an extent similar to that of the positive control, nordihydroguaiaretic acid. Additionally, studies on the mechanism of the action indicated that (E)-2-O-farnesyl chalcone is a competitive LOX-1 inhibitor. Molecular modeling studies indicated the importance of the prenyl moieties for the binding of the inhibitors to the LOX binding site, which is related to their pharmacological properties.     

Fixed-bed drying simulation of agricultural products using a new backward finite difference scheme

This work is concerned with the numerical simulation of fixed-bed corn drying using MSU (Michigan State University) drying model. The classical numerical procedure for MSU model relies on an explicit method of finite differences which requires certain stability conditions between the step sizes of the time and space variables. The objective of the present paper is to establish a stable implicit method based on backward finite differences, in both time and space variables, which takes into account some specific empirical aspects of the problem. Computational results illustrate the efficiency and the flexibility of method.     

Structural and Mössbauer characterization of the ball milled Fex(Cr2O3)1−x system

The Fe_x(Cr₂O₃)_1?x system, with 0.10 ≤ X ≤ 0.80, was mechanically processed for 24 h in a high-energy ball-mill. In order to examine the possible formation of iron–chromium oxides and alloys, the milled samples were, later, thermally annealed in inert (argon) and reducing (hydrogen) atmospheres. The as-milled and annealed products were characterized by X-ray diffraction, Mössbauer spectroscopy, transmission electron microscopy and magnetization. The as-milled samples showed the formation of an Fe_1+YCr_2?YO_4?δ nanostructured and disordered spinel phase, the α₁-Fe(Cr) and α₂-Cr(Fe) solid solutions and the presence of non-exhausted precursors. For the samples annealed in inert atmosphere, the chromite (FeCr₂O₄) formation and the recrystallization of the precursors were verified. The hydrogen treated samples revealed the reduction of the spinel phase, with the phase separation of the chromia phase and retention of the Fe–Cr solid solutions. All the samples, either as-milled or annealed, presented the magnetization versus applied field curves typical for superparamagnetic systems.     

Ethylbenzene to chemicals: Catalytic conversion of ethylbenzene into styrene over metal-containing MCM-41

Isomorphously substituted (MeDM) and impregnated metal-containing MCM-41 (MeO_x/IM) catalysts, in which Me = Co, Cu, Cr, Fe or Ni, have been prepared. Structural and textural characterizations of the catalysts were performed by means of X-ray diffraction (XRD), chemical analysis, Raman spectroscopy, electron paramagnetic resonance (EPR), N₂ adsorption isotherms and temperature programmed reduction (TPR). Cu²⁺, Co²⁺, and Cr⁴⁺/Cr³⁺ species were found over the catalysts as cations incorporated in the MCM-41 structure (MeDM) or highly dispersed oxides on the surface (MeO_x/IM). The MeDM catalysts exhibited a good performance in the dehydrogenation of ethylbenzene with CO₂. However, MeO_x/IM catalysts had a low performance in styrene production (activity less than 15 × 10^?3 mmol h^?1 and selectivity for styrene less than 80%) due to the high reducibility of the metals species. However, Ni²⁺ or Fe³⁺ coordinated with the MCM-41 framework, as well as NiO_x and Fe₂O₃ extra-framework species, is continuously oxidized by the CO₂ to maintain the active sites for dehydrogenating ethylbenzene. Deactivation studies on the FeDM sample showed that Fe³⁺ species produced active sp² carbon compounds, which are removed by CO₂; the referred sample is catalytically selective for styrene and stable over 24 h of reaction. In contrast, highly active Ni²⁺ and Ni⁰ species produced a large amount of polyaromatic carbonaceous deposits from styrene, as identified by TPO, TG and Raman spectroscopy. An acid–base mechanism is proposed to operate to adsorb ethylbenzene and abstract the β-hydrogen. CO₂ plays a role in furnishing the lattice oxygen to maintain the Fe³⁺ active sites in the dehydrogenation of ethylbenzene to form styrene.     

Synthesis and evaluation of the potential deleterious effects of ZnO nanomaterials (nanoneedles and nanoflowers) on blood components,including albumin,erythrocytes and human isolated primary neutrophils

The application of zinc oxide (ZnO) nanoparticles in biomaterials has increased significantly in the recent years. Here, we aimed to study the potential deleterious effects of ZnO on blood components, including human serum albumin (HSA), erythrocytes and human isolated primary neutrophils. To test the influence of the morphology of the nanomaterials, ZnO nanoneedles (ZnO-nn) and nanoflowers (ZnO-nf) were synthesized. The zeta potential and mean size of ZnO-nf and ZnO-nn suspensions in phosphate-buffered saline were ?10.73 mV and 3.81 nm and ?5.27 mV and 18.26 nm, respectively. The incubation of ZnO with HSA did not cause its denaturation as verified by the absence of significant alterations in the intrinsic and extrinsic fluorescence and in the circular dichroism spectrum of the protein. The capacity of HSA as a drug carrier was not affected as verified by employing site I and II fluorescent markers. Neither type of ZnO was able to provoke the activation of neutrophils, as verified by lucigenin- and luminol-dependent chemiluminescence and by the extracellular release of hydrogen peroxide. ZnO-nf, but not ZnO-nn, induced the haemolysis of erythrocytes. In conclusion, our results reinforce the concept that ZnO nanomaterials are relatively safe for usage in biomaterials. A potential exception is the capacity of ZnO-nf to promote the lysis of erythrocytes, a discovery that shows the importance of the morphology in the toxicity of nanoparticles.     

Synthesis of hybrid mesoporous spheres using the chitosan as template

Hybrid mesoporous spheres of Al and Si oxides were synthesized for the mixture of organic material (chitosan) with inorganic material (aluminum and silicon hydroxide). It was observed that chitosan with larger polymerization degree, resulted in a larger mechanical resistance of the spheres. The oxides were characterized by the following: Fourier transform infrared spectroscopy (FTIR), X-ray diffraction analysis (XRD), differential scanning calorimetry (DSC), as well as, thermogravimetric analysis (TGA), scanning electron microscopy (SEM) and adsorption isotherms of N₂ (BET). Highly uniform oxide sphere diameters were obtained (average of 1.0 mm). The results of the adsorption isotherms indicated that the material is mesoporous. The surface area of the materials ranged between 620 and 245 m²/g, and the pore volume varied between 0.82 and 0.28 cm³/g, depending on the molar ratio of the organic and inorganic materials.     

Poiseuille-Number-Based Kozeny–Carman Model for Computation of Pore Shape Factors on Arbitrary Cross Sections

Porous media characterization is crucial to engineering projects where the pore shape has impact on performance gains. Membrane filters, sportswear fabrics, and tertiary oil recovery are a few examples. Kozeny–Carman (K–C) models are one of the most frequently used to understand, for instance, the relation between porosity, permeability, and other small-scale parameters. However, they have limitations, such as the inability to capture the correct dependence of permeability on porosity, the imperfect handling of the linear and nonlinear effects yielded by its fundamental quantities, and the insufficiency of geometrical parameters to predict the permeability correctly. In this paper, we cope with the problem of determining shape factors for generic geometries that represent sundry porous media configurations. Specifically, we propose a method that embeds the Poiseuille number into the classical K–C equation and returns a substitute shape factor term for its original counterpart. To the best of our knowledge, the existing formulations are unable to obtain shape factors for pores whose geometry is beyond the regular ones. We apply a Galerkin-based integral (GBI) method that determines shape factors for generic cross sections of pore channels. The approach is tested on straight capillaries with arbitrary cross sections subject to steady single-phase flow under the laminar regime. We show that shape factors for basic geometries known from experimental results are replicable exactly. Besides, we provide shape factors with precision up to 4 digits for a class of geometries of interest. As a way to demonstrate the applicability of the GBI approach, we report a case study that determines shape factors for 19 generic individual pore sections of a laboratory experiment involving flow rate measurements in an industrial arrangement of a water-agar packed bed. Porosity, flow behavior, and velocity distributions determined numerically achieve a narrow agreement with experimental values. The findings of this study provide parameters that can help to design new devices or mechanisms that depend on arbitrary pore shapes, as well as to characterize fluid flows in heterogeneous porous media.

     

Theoretical-Experimental Photophysical Investigations of the Solvent Effect on the Properties of Green- and Blue-Light-Emitting Quinoline Derivatives

This paper describes the investigations on the solvatochromic effect and the photophysical properties of quinoline derivatives, compounds with potential applicability in optoelectronic devices. Using an experimental and theoretical approach, the effect of the solvent and the insertion of the phenyl, nitro, amino and dimethylamino group in the quinoline backbone were investigated. The use of Density Functional Theory (DFT) calculations provided the bases for the understanding of the energetic transitions observed in the absorption and fluorescence experiments. In general, it was observed a change in the wavelength of maximum absorption and fluorescence quantum yield of the studied compounds caused by the substituents in the quinoline core. This effect was correlated with the solvent dielectric constants.     

Influence of the starting materials on the catalytic properties of iron oxides

The effect of iron nitrate, sulfate and chloride on the catalytic properties of hematite toward ethylbenzene dehydrogenation has been studied. Iron nitrate has been the best precursor to prepare the catalysts.     

Antioxidant activity and total phenols from the methanolic extract of Miconia albicans (Sw.) Triana leaves

Miconia is one of the largest genus of the Melastomataceae, with approximately 1,000 species. Studies aiming to describe the diverse biological activities of the Miconia species have shown promising results, such as analgesic, antimicrobial and trypanocidal properties. M. albicans leaves were dried, powdered and extracted to afford chloroformic and methanolic extracts. Total phenolic contents in the methanolic extract were determined according to modified Folin-Ciocalteu method. The antioxidant activity was measured using AAPH and DPPH radical assays. Chemical analysis was performed with the n-butanol fraction of the methanolic extract and the chloroformic extract, using different chromatographic techniques (CC, HPLC). The structural elucidation of compounds was performed using 500 MHz NMR and HPLC methods. The methanolic extract showed a high level of total phenolic contents; the results with antioxidant assays showed that the methanolic extract, the n-butanolic fraction and the isolated flavonoids from M. albicans had a significant scavenging capacity against AAPH and DPPH. Quercetin, quercetin-3-O-glucoside, rutin, 3-(E)-p-coumaroyl-α-amyrin was isolated from the n-butanolic fraction and α-amyrin, epi-betulinic acid, ursolic acid, epi-ursolic acid from the chloroformic extract. The results presented in this study demonstrate that M. albicans is a promising species in the search for biologically active compounds.