Extract from Eugenia punicifolia is an Antioxidant and Inhibits Enzymes Related to Metabolic Syndrome

The present study aimed to investigate in vitro biological activities of extract of Eugenia punicifolia leaves (EEP), emphasizing the inhibitory activity of enzymes related to metabolic syndrome and its antioxidant effects. The antioxidant activity was analyzed by free radicals scavengers in vitro assays: DPPH·, ABTS^·+, O₂ ^·?, and NO· and a cell-based assay. EEP were tested in inhibitory colorimetric assays using α-amylase, α-glucosidase, xanthine oxidase, and pancreatic lipase enzymes. The EEP exhibited activity in ABTS^·+, DPPH·, and O₂ ^·? scavenger (IC₅₀?=?10.5?±?1.2, 28.84?±?0.54, and 38.12?±?2.6 μg/mL), respectively. EEP did not show cytotoxic effects, and it showed antioxidant activity in cells in a concentration-dependent manner. EEP exhibited inhibition of α-amylase, α-glucosidase, and xanthine oxidase activities in vitro assays (IC₅₀?=?122.8?±?6.3; 2.9?±?0.1; 23.5?±?2.6), respectively; however, EEP did not inhibit the lipase activity. The findings supported that extract of E. punicifolia leaves is a natural antioxidant and inhibitor of enzymes, such as α-amylase, α-glucosidase, and xanthine oxidase, which can result in a reduction in the carbohydrate absorption rate and decrease of risks factors of cardiovascular disease, thereby providing a novel dietary opportunity for the prevention of metabolic syndrome.     

Experimental and computational thermochemistry of three nitrogen-containing heterocycles: 2-benzimidazolinone, 2-benzoxazolinone and 3-indazolinone

The standard molar enthalpies of combustion, sublimation, and formation of three nitrogen-containing heterocycles, namely, 2-benzimidazolinone, 2-benzoxazolinone and 3-indazolinone were determined calorimetrically. The standard (p°?=?0.1?MPa) molar enthalpies of formation in the gas phase were derived from the standard molar enthalpies of combustion, in oxygen, at T?=?298.15?K, measured by static bomb combustion calorimetry and from the standard molar enthalpies of sublimation at T?=?298.15?K, measured by Calvet microcalorimetry. Møller–Plesset calculations at the MP2 level and density functional calculations with the B3LYP functional and extended basis sets were also performed to determine the energetically preferred tautomeric form of the molecules. The results were qualitatively independent of the calculational level, where in general the DFT calculations were in better agreement with experiment than those from MP2. The gas and solid phase enthalpic differences between imines and amides, wherein –CH=N- is contrasted with –CONH-, have been studied and roughly constant values have been found.     

Calorimetric and computational study of 2H-1, 4-benzoxazin-3(4H)-one and of related species

The standard molar enthalpy of formation in the gas phase of 2H-1,4-benzoxazin-3(4H)-one was derived from the standard energy of combustion determined by static bomb combustion calorimetry in oxygen atmosphere and from the standard sublimation enthalpy determined by Calvet microcalorimetry. In addition, we report the results of a systematic theoretical study of the keto and enol tautomers in benzoxazinones and diones using density functional theory. The keto tautomers are computed to be more stable than the enols. Tautomerization energies are reported.     

Inverse transitions in the Ghatak–Sherrington model with bimodal random fields

The present work studies the Ghatak–Sherrington (GS) model in the presence of a longitudinal magnetic random field (RF) _hi$h_i$ following a bimodal distribution. The model considers a random bond interaction _Ji,j$J_{i,j}$ which follows a Gaussian distribution with mean _J0/N$J_0/N$ and variance J²/N$J^2/N$. This allows us to introduce the bond disorder strength parameter J/_J0$J/J_0$ to probe the combined effects of disorder coming from the random bond and the discrete RF over unusual phase transitions known as inverse transitions (ITs). The results within a mean field approximation indicate that these two types of disorder have completely distinct roles for the ITs. They indicate that bond disorder creates the necessary conditions for the presence of inverse freezing, or even inverse melting, depending on the bond disorder strength, while the RF tends to enforce mechanisms that destroy the ITs.     

Influence of the quantum dot shape on the determination of the electronic structure and electron decoherence

Theoretical calculations of electron–phonon scattering rates in AlGaN/GaN quantum dots (QDs) have been performed by means of effective mass approximation in the frame of finite element method. The influence of a symmetry breaking of the carrier's wave function on the electron dephasing time is investigated for various QDs shapes. In a QD system the electron energy increases when the QD shape changes from a spherical to a non-spherical form. In addition, the influence of the QD shape upon the electronic structure can be modulated by external magnetic fields. We also show that the electron–acoustic phonon scattering rates strongly depend upon both the QD shape and the applied magnetic field. As an additional parameter, the QD shape can be used to modify the electron–acoustic phonon interaction in a wide range. Moreover, the scattering rate of different transitions, such as Δm=0(1), presents distinct magnetic field dependency.     

Silica imprinted materials containing pharmaceuticals as a template: textural aspects

Silica-based materials were prepared by the acid catalyzed sol?Cgel method using different pharmaceuticals as a template. The template molecules investigated were fluoxetine, gentamicin, lidocaine, morphine, nifedipine, paracetamol and tetracycline. The resulting hybrid silicas underwent ultrasound extraction in the presence of several solvents and were characterized by elemental analysis, porosimetry by adsorption/desorption of nitrogen (BET method), small-angle X-ray scattering and X-ray diffraction. Drug extraction was carried out by the combination of solvent and ultra-sound. The textural characteristics of the hybrid xerogels and resulting imprinted materials were shown to be highly dependent on the molecular weight and molecular volume of the drug template. Increasing the molecular weight of the template results in a decrease in the encapsulation content of the resulting material. In the case of paracetamol and fluoxetine, the dimensions of the surface area are not sufficient to guarantee the adsorption of the smaller molecule. Instead, the shape generated through encapsulation and extraction during the production of the imprinted silica dictates the adsorption behavior.     

Use of polystyrene spin-coated compact discs for microimmunoassaying

The analytical potential of polystyrene (PS) spin-coated modified compact discs (CDs) surface as platforms for the development of microarray immunoassays is presented. The surface maintained the optical characteristics of compact discs, obtaining a transparent and smooth film polymer of 70 nm thickness, the track being read (λ 780 nm) without errors in a commercial CD reader/writer. The analytical capability of the methodology was demonstrated through an analysis of a neurotoxic compound (2560 spots per disc), reaching 0.08 μg L⁻¹ as limit of detection. These figures demonstrate the enormous potential of using PS spin-coated compact discs in combination with CD players as an easy-to-operate and portable device to develop lab-on-a-disc analytical applications.     

3,4,5-Trimethoxyphenol: A combined experimental and theoretical thermochemical investigation of its antioxidant capacity

The standard (p^° = 0.1 MPa) molar enthalpies of combustion and sublimation of 3,4,5-trimethoxyphenol were measured, respectively, by static bomb combustion calorimetry in oxygen atmosphere and by Calvet microcalorimetry. From these measurements, the standard molar enthalpy of formation in both the crystalline and gaseous phase, at T = 298.15 K, were derived: ?(643.4 ± 1.9) kJ · mol^?1 and ?(518.1 ± 3.6) kJ · mol^?1, respectively. Density functional theory calculations for this compound and respective phenoxyl radical and phenoxide anion were also performed using the B3LYP functional and extended basis sets, which allowed the theoretical estimation of the gaseous phase standard molar enthalpy of formation through the use of isodesmic reactions and the calculation of the homolytic and heterolytic O–H bond dissociation energies. There is good agreement between the calculated and experimental enthalpy of formation. Substituent effects on the homolytic and heterolytic O–H bond dissociation energies have been analysed.     

Experimental and computational thermochemistry of 1,4-benzodioxan and its 6-R derivatives

The derivatives of 1,4-benzodioxan are found widely spread in nature and have great biomedical importance. The present work reports an experimental and computational study on the thermochemistry of 1,4-benzodioxan and several of its 6-R derivatives in the gaseous phase, at T = 298.15 K. Our current results were obtained from measurements of combustion energies, at T = 298.15 K, using a static bomb calorimeter. The standard molar enthalpies of vaporization/sublimation were measured by Calvet microcalorimetry and corrected to T = 298.15 K. Additionally, estimates were performed of the enthalpies of formation of all the studied compounds in the gas phase, using DFT and other more accurate correlated calculations, together with appropriate isodesmic or homodesmic reactions. There is a reasonable agreement between computational and experimental results.