Processing of high resolution magic angle spinning spectra of breast cancer cells by the filter diagonalization method

Proton nuclear magnetic resonance ((1)H NMR) spectroscopy for detection of biochemical changes in biological samples is a successful technique. However, the achieved NMR resolution is not sufficiently high when the analysis is performed with intact cells. To improve spectral resolution, high resolution magic angle spinning (HR-MAS) is used and the broad signals are separated by a T(2) filter based on the CPMG pulse sequence. Additionally, HR-MAS experiments with a T(2) filter are preceded by a water suppression procedure. The goal of this work is to demonstrate that the experimental procedures of water suppression and T(2) or diffusing filters are unnecessary steps when the filter diagonalization method (FDM) is used to process the time domain HR-MAS signals. Manipulation of the FDM results, represented as a tabular list of peak positions, widths, amplitudes and phases, allows the removal of water signals without the disturbing overlapping or nearby signals. Additionally, the FDM can also be used for phase correction and noise suppression, and to discriminate between sharp and broad lines. Results demonstrate the applicability of the FDM post-acquisition processing to obtain high quality HR-MAS spectra of heterogeneous biological materials.     

Threading dislocation densities in semiconductor crystals: A geometric approach

In this Letter, we introduce a geometric model to explain the origin of the observed shallow levels in semiconductors threaded by a dislocation density. We show that a uniform distribution of screw dislocations acts as an effective uniform magnetic field which yields bound states for a spin-half quantum particle, even in the presence of a repulsive Coulomb-like potential. This introduces energy levels within the band gap, increasing the carrier concentration in the region threaded by the dislocation density and adding additional recombination paths other than the near band-edge recombination.     

Essential oil composition and acaricidal activity of Schinus terebinthifolius from Atlantic Forest of Pernambuco, Brazil against Tetranychus urticae

The compositions of the essential oils from unripe (UFr) and ripe (RFr) fruits of Schinus terebinthifolius were analyzed by GC and GC/MS. The major compound identified in both oils was limonene (UFr = 44.1 +/- 1.3%; RFr = 31.8 +/- 1.2%), followed by alpha-phellandrene (15.7 +/- 0.4%) in the UFr oil and thujene (21.7 +/- 0.9%) in the RFr oil. Repellent and toxicity activities of the two oils were also evaluated, and the results compared with eugenol. The UFr oil was more active in the fumigation tests (LC50 = 1.46 microL/L of air), whereas the RFr oil was more active in the sealed dishes (SD) than open dishes (OD) contact assay (LC50 = 3.04 microL/cm2) and not significantly different from eugenol. Both oils exhibited significant repellent activity comparable with that of eugenol. The results suggest that the repellent activity of these oils in association with its toxicity could be a great advantage for the integrated management of T. urticae.     

Chlorine and sulfur determination in extra-heavy crude oil by inductively coupled plasma optical emission spectrometry after microwave-induced combustion

In this study, microwave-induced combustion (MIC) of extra-heavy crude oil is proposed for further chlorine and sulfur determination by inductively coupled plasma optical emission spectrometry (ICP OES). Combustion was carried out under oxygen pressure (20 bar) in quartz vessels using ammonium nitrate (50 µl of 6 mol l^− 1 solution) as ignition aid. Samples were wrapped with polyethylene film and placed on a quartz holder positioned inside the quartz vessels. The need for an additional reflux step after combustion and the type and concentration of absorbing solution (water, 0.02 to 0.9 mmol l^− 1 H₂O₂, 10 to 100 mmol l^− 1 (NH₄)₂CO₃ or 0.1 to 14 mol l^− 1 HNO₃) were studied. The influence of sample mass, O₂ pressure and maximum pressure attained during the combustion process were investigated. Recoveries from 92 to 102% were obtained for Cl and S for all absorbing solutions. For comparison, Cl and S determination was also performed by ion chromatography (IC) using 25 mmol l^− 1 (NH₄)₂CO₃ as absorbing solution. Using MIC with a reflux step the agreement was better than 95% for certified reference materials of similar composition (crude oil, petroleum coke, coal and residual fuel oil). Microwave-assisted digestion and water extraction in high pressure closed vessels were also evaluated. Using these procedures the maximum recoveries were 30 and 98% for Cl and S, respectively, using microwave-assisted digestion and 70% for Cl and less than 1% for S by water extraction procedure. Limits of detection by ICP OES were 12 and 5 µg g^− 1 for Cl and S, respectively, and the corresponding values by IC were 1.2 and 8 µg g^− 1. Using MIC it was possible to digest simultaneously up to eight samples resulting in a solution suitable for the determination of both analytes with a single combustion step.     

Lensing effects in a nematic liquid crystal with topological defects

Light traveling through a liquid crystal with disclinations perceives a geometrical background which causes lensing effects similar to the ones predicted for cosmic objects like global monopoles and cosmic strings. In this paper we explore the effective geometry as perceived by light in such media. The comparison between both systems suggests that experiments can be done in the laboratory to simulate optical properties, like gravitational lensing, of cosmic objects.     

The effect of low level laser therapy in different wavelengths in the treatment of oral mucositis—proposal for extra-oral implementation

The oral mucositis is the most frequent acute oral complication resulting from antineoplastic treatment and may worsen the clinical condition of the patient and interfere with his/her quality of life. This study aimed to comparatively evaluate, from a clinical point of view, the effect of Laser Therapy λ660 nm (wavelength of the red Laser) and λ830 nm (wavelength of the infrared Laser), at extra-oral points, in remission of severity of oral mucositis and pain associated with it in pediatric oncological patients undergoing chemotherapy with the anticancer drug methotrexate, noting which of the two wavelength is the most appropriate to this new technique. The sample consisted of 13 patients placed at random in each group and subjected to sessions of Low Level Laser Therapy, at pre-determined extra-oral points for five consecutive days, starting at the beginning of the observation of mucositis injuries. It became possible to note that from the group of patients in the group of Laser λ830 nm (n = 6; 46.15%), four (n = 4; 66.67%) of these patients had remission of injuries to grade 0 (WHO), and as for pain, five patients (n = 5; 83.33%) showed no painful symptoms for mucositis injuries. In the Laser λ660 nm group (n = 7; 53.85%), only two patients (n = 2; 28.57%) achieved a regression of lesions to grade 0 (WHO), while four patients (n = 4; 57.14%) had no pain. So, the extra-oral application of Laser Therapy was effective in treating injuries of oral mucositis in the patients treated; and Laser Therapy in the infrared spectrum (λ830 nm) was more effective in the treatment of oral mucositis injuries compared to the red spectrum (λ660 nm), which can be explained by the greater power of penetration of infrared rays, acting in a more expressive way in deeper places.     

Encapsulation of Local Anesthetic Bupivacaine in Biodegradable Poly(DL-lactide-co-glycolide) Nanospheres: Factorial Design,Characterization and Cytotoxicity Studies

Summary: Local anesthetic agents cause temporary blockade of nerve impulses productiong insensitivity to painful stimuli in the area supplied by that nerve. Bupivacaine (BVC) is an amide-type local anesthetic widely used in surgery and obstetrics for sustained peripheral and central nerve blockade. In this study, we prepared and characterized nanosphere formulations containing BVC. To achieve these goals, BVC loaded poly(DL-lactide-co-glycolide) (PLGA) nanospheres (NS) were prepared by nanopreciptation and characterized with regard to size distribution, drug loading and cytotoxicity assays. The 2^3-1 factorial experimental design was used to study the influence of three different independent variables on nanoparticle drug loading. BVC was assayed by HPLC, the particle size and zeta potential were determined by dynamic light scattering. BVC was determined using a combined ultrafiltration-centrifugation technique. The results of optimized formulations showed a narrow size distribution with a polydispersivity of 0.05%, an average diameter of 236.7 ± 2.6 nm and the zeta potential −2.93 ± 1,10 mV. In toxicity studies with fibroblast 3T3 cells, BVC loaded-PLGA-NS increased cell viability, in comparison with the effect produced by free BVC. In this way, BVC-loaded PLGA-NS decreased BVC toxicity. The development of BVC formulations in carriers such as nanospheres could offer the possibility of controlling drug delivery in biological systems, prolonging the anesthetic effect and reducing toxicity.     

On the deflection of light by topological defects in nematic liquid crystals

The influence of controllable parameters like temperature and wavelength on the trajectories of light in a nematic liquid crystal with topological defects is studied through a geometric model. The model incorporates phenomenological details as how the refractive indices depend on such parameters. The deflection of light by the topological defect is then shown to be greater at lower temperatures and shorter wavelengths.     

Essential Oil of the Plants Growing in the Brazilian Amazon: Chemical Composition,Antioxidants, and Biological Applications

Essential oils are biosynthesized in the secondary metabolism of plants, and in their chemical composition, they can be identified different classes of compounds with potential antioxidant and biological applications. Over the years in the Amazon, several species of aromatic plants were discovered and used in traditional medicine. The literature has shown that essential oils extracted from amazon species have several biological activities, such as antioxidant, antibacterial, antifungal, cytotoxic, and antiprotozoal activities. These activities are related to the diversified chemical composition found in essential oils that, by synergism, favors its pharmacological action. In light of this vital importance, this study aimed at performing a review of the literature with particular emphasis on the chemical composition and biological activities in studies conducted with species collected in the Amazon, taking into consideration in particular the last 10 years of collection and research.     

Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations

Molecular docking, molecular dynamics (MD) simulations and the linear interaction energy (LIE) method were used here to predict binding modes and free energy for a set of 1,2,3-triazole-based KA analogs as potent inhibitors of Tyrosinase (TYR), a key metalloenzyme of the melanogenesis process. Initially, molecular docking calculations satisfactorily predicted the binding mode of evaluated KA analogs, where the KA part overlays the crystal conformation of the KA inhibitor into the catalytic site of TYR. The MD simulations were followed by the LIE method, which reproduced the experimental binding free energies for KA analogs with an r² equal to 0.97, suggesting the robustness of our theoretical model. Moreover, the van der Waals contributions performed by some residues such as Phe197, Pro201, Arg209, Met215 and Val218 are responsible for the binding recognition of 1,2,3-triazole-based KA analogs in TYR catalytic site. Finally, our calculations provide suitable validation of the combination of molecular docking, MD, and LIE approaches as a powerful tool in the structure-based drug design of new and potent TYR inhibitors.