A far-red-emitting ZnAl1.95Cr0.05O4 phosphor for plant growth LED applications.

ZnAl2-xCrxO4 (x = 0 and 0.05) samples were synthesized via a high-temperature solid-state reaction method. The structure, photoluminescence properties, EPR measurements, thermal stability, and chromaticity diagram of the far-red phosphor ZnAl1.95Cr0.05O4 were investigated. These measurements have enabled us to study the Cr3+ transitions and the site symmetry of Cr3+ in the ZnAl2O4 host lattice and examine the suitability of ZnAl1.95Cr0.05O4 for plant growth application. According to optical and EPR measurements, Cr3+ ions substitute Al3+ ions with D3d symmetry in the ZnAl2O4 host. PLE measurement indicates that upon excitation at 390 nm and 530 nm, the far-red phosphor ZnAl1.95Cr0.05O4 exhibited bright far-red emission around 687 nm. Photoluminescence phenomena show a sharp R line origin from the sublevels of the 2Eg(2G) → 4A2(4F) transition in Cr3+ ions. The 2Eg level was split into 2Eg (Eg) and 2Eg (2Ag) levels in the distorted crystal field environment, and the sharp R line in the ZnAl2O4 matrix was split into R1 and R2 lines. In this paper, the temperature-dependent luminescence characteristics of ZnAl1.95Cr0.05O4 have been investigated. As the temperature increased from 300 K to 440 K, a slight decrease in the intensity of the R1 and R2 lines was observed under excitation at 390 nm. The experimental results show that the ZnAl1.95Cr0.05O4 phosphors exhibit a nearly zero-thermal-quenching behavior. The CIE chromaticity coordinates of the ZnAl1.95Cr0.05O4 phosphor were located at the boundary of the chromaticity diagram, signifying that the phosphors possessed high color purity. The emissions of the ZnAl1.95Cr0.05O4 phosphor match well with the PFR absorption of phytochromes in plants. The investigation indicates that ZnAl1.95Cr0.05O4 is a potential far-red phosphor matching ultraviolet (UV) LED chips for plant growth applications.

Performance of grain sorghum hybrids under drought stress using GGE biplot analyses.

The objective of this study was to estimate the adaptability and stability of grain sorghum hybrids grown under post-flowering water stress and non-stress conditions. The trials were carried out in Nova Porteirinha-MG during the season of 2014 and 2015, and in Teresina-PI in the 2014 season. Twenty-nine-grain sorghum hybrids were evaluated, in a randomized complete block design, with three replications. Plots consisted of four lines with 3 m long. The grain yield data were submitted to the individual variance analysis, having considered the effects of the hybrids as fixed and the other effects as random. The joint analysis was carried out, and when the interaction genotypes x environments was significant, the grain yield data were submitted to the adaptability and stability analysis by the GGE biplot method. A substantial reduction in the grain yield in environments with water stress was found. The highest yielding hybrids under water stress conditions in Nova Porteirinha-MG were 50A50, AG1080, AG1090, DKB550, DKB590, Jade, and BM737, and the highest yielding hybrids under the water stress in Teresina-PI were 1G282, 1G244, and A9721R. Considering all environments, the highest yielding hybrids were 1G282, DKB540, A9721R, 1G100, and AG1090.

Molecular dynamics simulations of T-2410 and T-2429 HIV fusion inhibitors interacting with model membranes: Insight into peptide behavior, structure and dynamics.

T-2410 and T-2429 are HIV fusion inhibitor peptides (FI) designed to present a higher efficiency even against HIV strains that developed resistance against other FIs. Similar peptides were shown to interact with model membranes both in the liquid disordered phase and in the liquid ordered state. Those results indicated that such interaction is important to function and could be correlated with their effectiveness. Extensive molecular dynamics simulations were carried out to investigate the interactions between both T-2410 and T-2429 with bilayers of pure 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) and a mixture of POPC/cholesterol (Chol) (1:1). It was observed that both peptides interact strongly with both membrane systems, especially with the POPC/Chol systems, where these peptides show the highest number of H-bonds observed so far. T-2410 and T-2429 showed higher extent of interaction with bilayers when compared to T-20 or T-1249 in previous studies. This is most notable in POPC/Chol membranes where, although able to form H-bonds with Chol, they do so to a lesser extent than T-1249 does, the latter being the only FI peptide so far that was observed to form H-bonds with Chol. This behavior suggests that interaction of FI peptides with rigid Chol rich membranes may not be as dependent from peptide/Chol H-bond formation as previous results of T-1249 behavior led to believe. As in other similar peptides, the higher ability to interact with membranes shown by T-2410 and T2429 is probably correlated with its higher inhibitory efficiency.

Mechanisms of removal of three widespread pharmaceuticals by two clay materials.

Pharmaceutical residues presence in the environment is among nowadays top emergent environmental issues. For removal of such pollutants, adsorption is a generally efficient process that can be complementary to conventional treatment. Research of cheap, widely available adsorbents may make this process economically attractive. The aim of the present work was to evaluate the capacity of two clay materials (exfoliated vermiculite, LECA) to adsorb gemfibrozil, mefenamic acid and naproxen in lab-scale batch assays. Results show that both adsorbents are able to remove the pharmaceuticals from aqueous medium. Although vermiculite exhibited higher adsorption capacities per unit mass of adsorbent, LECA yielded higher absolute removals of the pharmaceuticals due to the larger mass of adsorbent. Quantum chemistry calculations predicted that the forms of binding of the three molecules to the vermiculite surface are essentially identical, but the adsorption isotherm of naproxen differs substantially from the other two's. The linear forms of the latter impose limits at lower concentrations to the removal efficiencies of these pharmaceuticals by vermiculite, thereby electing LECA as more efficient. Notwithstanding, vermiculite's high specific adsorption capacity and also its much faster adsorption kinetics suggest that there may be some benefits in combining both materials as a composite adsorbent solution.

First-in-man demonstration of a fully implanted myoelectric sensors system to control an advanced electromechanical prosthetic hand.

BACKGROUND: Advanced motorized prosthetic devices are currently controlled by EMG signals generated by residual muscles and recorded by surface electrodes on the skin. These surface recordings are often inconsistent and unreliable, leading to high prosthetic abandonment rates for individuals with upper limb amputation. Surface electrodes are limited because of poor skin contact, socket rotation, residual limb sweating, and their ability to only record signals from superficial muscles, whose function frequently does not relate to the intended prosthetic function. More sophisticated prosthetic devices require a stable and reliable interface between the user and robotic hand to improve upper limb prosthetic function. NEW METHOD: Implantable Myoelectric Sensors (IMES(®)) are small electrodes intended to detect and wirelessly transmit EMG signals to an electromechanical prosthetic hand via an electro-magnetic coil built into the prosthetic socket. This system is designed to simultaneously capture EMG signals from multiple residual limb muscles, allowing the natural control of multiple degrees of freedom simultaneously. RESULTS: We report the status of the first FDA-approved clinical trial of the IMES(®) System. This study is currently in progress, limiting reporting to only preliminary results. COMPARISON WITH EXISTING METHODS: Our first subject has reported the ability to accomplish a greater variety and complexity of tasks in his everyday life compared to what could be achieved with his previous myoelectric prosthesis. CONCLUSION: The interim results of this study indicate the feasibility of utilizing IMES(®) technology to reliably sense and wirelessly transmit EMG signals from residual muscles to intuitively control a three degree-of-freedom prosthetic arm.

Special Considerations for Multiple Limb Amputation.

It has been estimated that more than 1.6 million individuals in the United States have undergone at least one amputation. The literature abounds with research of the classifications of such injuries, their etiologies, epidemiologies, treatment regimens, average age of onset (average age of amputation), and much more. The subpopulation that is often overlooked in these evaluations, however, is comprised of individuals who have suffered multiple limb loss. The challenges faced by those with single-limb loss are amplified for those with multiple limb loss. Pain, lifestyle adjustment, and quality of life return are just a few key areas of concern in this population. Along with amputations resulting from trauma, many individuals with multiple amputations have endured them as a result of dysvascular disease. Over recent years, amputations as a result of dysvascular disease have risen to comprise more than 80 % of new amputations occurring in the United States every year. This compares to just 54 % of total current prevalence. Those with diabetes comorbid with dysvascular disease make up 74 % of those with dysvascular amputations, and these individuals with diabetes comorbid with dysvascular disease have a 55 % chance of enduring an amputation of their contralateral limb within 2-3 years of their initial amputation. With the well-documented aging of the nation's population and the similarly skyrocketing prevalence of dysvascular disease and diabetes, it can be expected that the number of individuals with multiple limb loss will continue to increase in the United States. This article outlines the recommended measures of care for this particular subpopulation, including pain management, behavioral health considerations, strategies for rehabilitation for various levels and variations of multiple limb loss, and the assistive technology and adaptive equipment that might be available for these individuals to best enable them to continue healthy, fulfilling lives following amputation.

A DFT study on the adsorption of benzodiazepines to vermiculite surfaces.

Widespread use of pharmaceuticals such as benzodiazepines has been resulting over the last decades in the dissemination of residues of these compounds in the environment, and such fact has been raising increasing concern. The generally low efficiencies of conventional wastewater treatment processes for the removal of this type of pollutants demands for the development of alternative or complementary water and wastewater treatment technologies, among which adsorption processes have been gaining popularity, provided that cheap efficient adsorbents are found. Clay materials have been one of the popular choices in this regard. In the present study, quantum chemical calculations have been performed by periodic DFT using the projector augmented-wave (PAW) method to characterize the interactions of two benzodiazepine molecules, alprazolam and diazepam, with a surface of clay mineral, vermiculite. It was observed that both molecules interact strongly with the vermiculite surface, both through a water-bridge binding and by cation-bridge provided by the exchangeable Mg(2+) cations of the vermiculite surface. The results point to an interesting potential of vermiculite to be used efficiently as filter medium to remove these pollutants from water and wastewater.

Efeito de fungos micorrízicos arbusculares na bioprodução de fenóis totais e no crescimento de Passiflora alata Curtis / Total phenols in Passiflora alata Curtis inoculated with mycorrhizal fungi

Os compostos fenólicos encontrados no extrato das folhas de maracujazeiro doce (Passiflora alata Curtis) são os principais responsáveis pelos efeitos terapêuticos, incluindo a atividade ansiolítica. O presente trabalho avaliou o efeito de diferentes espécies de fungo micorrízicos arbusculares (FMAs) e doses de fósforo sobre a bioprodução de fenóis totais, bem como, o crescimento vegetal e os conteúdos de nitrogênio, fósforo e potássio na massa da matéria seca da parte aérea do maracujazeiro doce. O experimento, fatorial 4x2, foi conduzido em um telado com quatro tratamentos microbiológicos: Glomus etunicatum, Glomus intraradices, inóculo misto (Glomus clarum e Gigaspora margarita) e o controle sem fungo, e duas doses de fósforo: 0 e 50 mg kg-1 de solo. O delineamento experimental foi de blocos casualizados com quatro repetições. As plantas foram colhidas 90 dias após a semeadura. Na ausência da adubação fosfatada, o conteúdo de fenóis totais, a massa da matéria seca da parte aérea e o número de folhas foram maiores nos tratamentos inoculados com FMAs, quando comparados ao tratamento sem fungo. Plantas com inóculo misto apresentaram maior altura com ou sem adubação fosfatada. Os tratamentos inoculados com FMAs, tanto na dose 0 quanto na dose 50 mg kg-1 de P incrementaram os conteúdos de N, P e K na parte aérea do maracujazeiro doce, evidenciando a capacidade dos FMAs em promover o melhor estado nutricional das plantas.

The phenolic compounds found in extracts from leaves of sweet passion fruit (Passiflora alata) are mainly responsible for its therapeutic effects, such as the anxiolytic activity. This study evaluated the effects of different species of mycorrhizal fungi (AMF) and phosphorus levels on the bioproduction of total phenols, as well as plant growth and the contents of nitrogen, phosphorus and potassium in the dry mass of shoots of sweet passion fruit. The experiment was conducted in a greenhouse. The factors were arranged in a :[(microbiological treatments: Glomus etunicatum, Glomus intraradices, mixed inoculum (Glomus clarum and Gigaspora margarita) and without fungus] x 2 (doses of phosphorus: 0 and 50 mg kg-1 soil) factorial arrangement, in a randomized block experimental design with four replications. The plants were harvested 90 days after seeding. In the absence of phosphate fertilization, the total phenol content, dry mass of shoot and leaf number were greater in treatments inoculated with AMF compared to the treatments without fungus. Mixed inoculum plants had higher plant height with or without phosphate fertilization. Treatments inoculated with AMF in both the 0 and 50 mg kg-1 doses of P increased the content of N, P and K in the shoots of sweet passion fruit, demonstrating the ability of AMF to promote better nutritional statusfin plants.

Constructed wetlands with light expanded clay aggregates for agricultural wastewater treatment.

Constructed wetlands (CWs) are receiving a renewed attention as a viable phytotechnology for treating agricultural wastewaters and for the removal of more specific pollutants, in particular recalcitrant ones. In this work, the performance of CW mesocosms using light expanded clay aggregates (LECA) as the bed's substrate and planted with Phragmites australis was investigated for treatment of olive mill wastewater (OMW), swine wastewater (SW) contaminated with oxytetracycline and water contaminated with herbicide MCPA (2-methyl-4-chlorophenoxyacetic acid). Both wastewaters (OMW and SW) initially presented high organic matter content and total suspended solids which were removed by the system with efficiencies higher than 80%. Removal of polyphenols in OMW and nitrogen compounds in SW also showed similar or higher efficiencies in comparison with other treatment systems reported in the literature. The antibiotic oxytetracycline was completely removed from SW within the assay period in unplanted LECA beds, but planted beds allowed a significantly faster removal. In regard to water contaminated with MCPA, the results showed that LECA has a large sorption capacity for this herbicide (removal efficiencies of 56-97%). In general, considerably higher pollutant removal efficiencies were obtained when plants were used (up to 28% higher). The results obtained are indicative that CWs with LECA as substrate may be an adequate option for agricultural wastewater treatment.

Behavior of fluorescent cholesterol analogues dehydroergosterol and cholestatrienol in lipid bilayers: a molecular dynamics study.

Molecular dynamics simulations of bilayer systems consisting of varying proportions of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), cholesterol (Chol), and intrinsically fluorescent Chol analogues dehydroergosterol (DHE) or cholestatrienol (CTL) were carried out to study in detail the extent to which these fluorescent probes mimic Chol's behavior (location, orientation, dynamics) in membranes as well as their effect on host bilayer structure and dynamics (namely their ability to induce membrane ordering in comparison with Chol). Control properties of POPC and POPC/Chol bilayers agree well with published experimental and simulation work. Both probes and Chol share similar structural and dynamical properties within the bilayers. Additionally, the fluorescent sterols induce membrane ordering to a similar (slightly lower) extent to that of Chol. These findings combined demonstrate that the two studied fluorescent sterols are adequate analogues of Chol, and may be used with advantage over side-chain labeled sterols. The small structural differences between the three studied sterols are responsible for the slight variations in the calculated properties, with CTL presenting a more similar behavior to Chol (correlating with its larger structural similarity to Chol) compared to DHE.

Organic xenobiotics removal in constructed wetlands, with emphasis on the importance of the support matrix.

Constructed wetlands (CWs) are increasingly popular as an efficient and economical alternative to conventional wastewater treatment processes for removal, among other pollutants, of organic xenobiotics. In CWs, pollutants are removed through the concerted action of their components, whose contribution can be maximized by careful selection of those components. Specifically for non-biodegradable organic pollutants, the materials used as support matrix of CWs can play a major role through sorption phenomena. In this review the role played by such materials in CWs is examined with special focus on the amount of research that has been conducted to date on their sorption properties relatively to organic compounds. Where available, the reports on the utilization of some of those materials on pilot or full-scale CWs are also recognized. Greatest interest has been directed to cheaper and widely available materials. Among these, clays are generally regarded as efficient sorbents, but materials originated from agricultural wastes have also gained recent popularity. Most available studies are lab-scale batch sorption experiments, whereas assays performed in full-scale CWs are still scarce. However, the available lab-scale data points to an interesting potential of many of these materials for experimentation as support matrix of CWs targeted for organic xenobiotics removal.

Switchable nonlinear optical properties of η5-monocyclopentadienylmetal complexes: a DFT approach.

Density functional theory (DFT) calculations have been carried out to investigate the switching of the second-order nonlinear optical (NLO) properties of η(5)-monocyclopentadienyliron(II) and ruthenium(II) model complexes presenting 5-(3-(thiophen-2-yl)benzo[c]thiophen-1-yl)thiophene-2-carbonitrile as a ligand. The switching properties were induced by redox means. Both oxidation and reduction stimulus have been considered, and calculations have been performed both for the complexes and for the free benzo[c]thiophene derivative ligand in order to elucidate the role played by the organometallic fragment on the second-order NLO properties of these complexes. B3LYP, CAM-B3LYP, and M06 functionals were used for our calculations. The results show some important structural changes upon oxidation/reduction that are accompanied by significant differences on the corresponding second-order NLO properties. TD-DFT calculations show that these differences on the second-order NLO response upon oxidation/reduction are due to a change in the charge transfer pattern, in which the organometallic iron and ruthenium moieties play an important role. The calculated static hyperpolarizabilities were found to be strongly functional dependent. CAM-B3LYP, however, seems to predict more reliable structural and optical data as well as hyperpolarizabilities when compared to experimental data. The use of this functional predicts that the studied complexes can be viewed as acting as redox second-order NLO switches, in particular using oxidation stimulus. The ß(tot) value of one-electron oxidized species is at least ~8.3 times (for Ru complex) and ~5.5 times (for Fe complex) as large as that of its nonoxidized counterparts.

Molecular dynamics simulation of HIV fusion inhibitor T-1249: insights on peptide-lipid interaction.

T-1249 is a peptide that inhibits the fusion of HIV envelope with the target cell membrane. Recent results indicate that T-1249, as in the case of related inhibitor peptide T-20 (enfuvirtide), interacts with membranes, more extensively in the bilayer liquid disordered phase than in the liquid ordered state, which could be linked to its effectiveness. Extensive molecular dynamics simulations (100 ns) were carried out to investigate the interaction between T-1249 and bilayers of 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) and POPC/cholesterol (1 : 1). It was observed that T-1249 interacts to different extents with both membrane systems and that peptide interaction with the bilayer surface has a local effect on membrane structure. Formation of hydrogen bonding between certain peptide residues and several acceptor and donor groups in the bilayer molecules was observed. T-1249 showed higher extent of interaction with bilayers when compared to T-20. This is most notable in POPC/Chol membranes, owing to more peptide residues acting as H bond donors and acceptors between the peptide and the bilayer lipids, including H-bonds formed with cholesterol. This behavior is at variance with that of T-20, which forms no H bonds with cholesterol. This higher ability to interact with membranes is probably correlated with its higher inhibitory efficiency.

Compatible blends of thermoplastic starch and hydrolyzed ethylene-vinyl acetate copolymers.

Ethylene-vinyl acetate copolymer (EVA) with 19% of vinyl acetate and its derivatives modified by hydrolysis of 50 and 100% of the initial vinyl acetate groups were used to produce blends with thermoplastic starch (TPS) plasticized with 30 wt% glycerol. The blends were characterized by Fourier transform infrared spectroscopy, scanning electron microscopy, X-ray diffraction, water absorption, stress-strain mechanical tests, dynamic mechanical analysis and thermogravimetric analysis. In contrast to the blends with unmodified EVA, those made with hydrolyzed EVA were compatible, as demonstrated by the brittle fracture surface analysis and the results of thermal and mechanical tests. The mechanical characteristics and water absorption of the TPS were improved even with a small addition (2.5 wt%) of hydrolyzed EVA. The glass transition temperature rose with the degree of hydrolysis of EVA by 40 and 50°, for the EVA with 50 and 100% hydrolysis, respectively. The addition of hydrolyzed EVA proved to be an interesting approach to improving TPS properties, even when very small quantities were used, such as 2.5 wt%.

Efeito da Lecitina de Soja sobre os Lipídeos e Proteína C reativa e na prevenção da Hipertrofia Ventricular Esquerda de Camundongos Hiperlipidêmicos / Effect of soy lecithin on lipids and C-reactive protein and the prevention of Left Ventricular Hypertrophy in hyperlipidemic mice

A regulação do metabolismo lipídico com drogas ou alimentos naturais é um alvo importante para diminuir o risco de doenças cardiovasculares. O objetivo deste estudo foi verificar o efeito da lecitina de soja na dislipidemia e na hipertrofia ventricular de camundongos hipercolesterolêmicos. Utilizaram-se quatro grupos de camundongos LDLr-/- com 3 meses de idade que receberam a seguintes dietas: Grupo S- ração padrão; Grupo S+Lec- ração padrão e lecitina de soja; Grupo HL- ração hiperlipídica; e Grupo HL+Lec- ração hiperlipídica e lecitina de soja. Após 15 dias, o sangue foi coletado para análise sérica dos lipídeos e da proteína C reativa. O ventrículo esquerdo foi separado, a proporção peso ventricular (mg) pelo peso do animal (g) foi calculada e, em seguida, processado histologicamente. Cortes histológicos foram corados com hematoxilina/eosina e picrosírius red para avaliar alterações morfológicas e morfométricas ventriculares. A lecitina de soja apresentou efeito antidislipidêmico e aumentou os níveis séricos de HDL nos camundongos do grupo S+Lec. Entretanto, nos camundongos do grupo HL+lec, a lecitina de soja não preveniu a dislipidemia, apenas aumentou o nível sérico do HDL. Este efeito nestes animais influenciou no processo inflamatório cardiovascular, reduzindo o nível sérico de proteína C reativa; e prevenindo a hipertrofia ventricular esquerda. A utilização da lecitina de soja representa um tratamento e/ou uma prevenção alternativa de baixo custo para as dislipidemias não associadas com dieta hiperlipídica. Contudo, a lecitina de soja aumenta os níveis séricos do HDL prevenindo o desenvolvimento da HVE mesmo em dislipidemias associadas com dieta hiperlipídica.

The regulation of lipid metabolism with drugs or natural foods is an important target for reducing the risk of cardiovascular disease. The aim of this study was to investigate the effects of soy lecithin on left ventricular hypertrophy (LVH) and dyslipidemia in hypercholesterolemic mice. We used four experimental groups of LDLr-/- mice (aged 3 months), which received the following diets: Group S: standard diet, Group S+Lec: standard diet and soy lecithin; Group HL: hyperlipidic diet and Group HL+Lec: hyperlipidic diet and soy lecithin. After 15 days on these diets, blood was collected for analysis of serum lipids and C-reactive protein. The left ventricle was dissected out and weighed and the ratio of its weight to the body weight of the animal was calculated, after which it was processed histologically. Sections were stained with hematoxylin-eosin and picrosirius red, to assess morphological and morphometric changes in the ventricle. In Group S+Lec, the soy lecithin had an antidyslipidemic effect and enhanced the serum levels of HDL. However, in the mice in group HL+Lec, soy lecithin did not prevent dyslipidemia, only increasing the serum level of HDL. These effects in these animals influenced the cardiovascular inflammatory process, reducing the level of serum C-reactive protein and preventing LVH. Soy lecithin could thus be used as a treatment or a low-cost alternative preventative measure against dyslipidemia associated with a non-fat diet. However, soy lecithin increases the serum level of HDL, reducing the risk of LVH even in dyslipidemia associated with a high-fat diet.

Molecular dynamics simulations of T-20 HIV fusion inhibitor interacting with model membranes.

T-20 (also known as enfuvirtide) is a fusion inhibitor peptide known to have some effectiveness in the control of progression of HIV infection by inhibiting the fusion of the HIV envelope with the target cell membrane. Recent results indicate that T-20 is able to interact with membranes in the liquid disordered state but not with membranes in an ordered state, which could be linked to its effectiveness. A detailed molecular picture of the interaction of these molecules with membranes is still lacking. To this effect, extensive molecular dynamics simulations (100 ns) were carried out to investigate the interaction between T-20 and bilayers of 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) and POPC/cholesterol (1:1). Membrane properties such as area/lipid, density profiles, order parameters and membrane thickness were studied. It was observed that T-20 has the ability to interact to different extents with both model membranes in this study and that peptide interaction with the bilayer surface has a local effect on membrane structure. The formation of hydrogen bonding between certain peptide residues and the POPC phosphate group was observed. However, T-20 showed a more limited extent of interaction with model membranes when compared with other, more efficient, peptides (such as T-1249). This effect is most notable in POPC/Chol membranes in which interaction is especially weak, owing to less peptide residues acting as H bond donors to POPC and virtually no H bonds being formed between T-20 and cholesterol. This lower ability to interact with membranes is probably correlated with its smaller inhibitory efficiency.

Evaluation of carbamazepine uptake and metabolization by Typha spp., a plant with potential use in phytotreatment.

Phytoremediation technologies such as constructed wetlands have shown higher efficiencies in removal of pharmaceuticals from wastewaters than conventional wastewater treatment processes, and plants seem to have an important role in the removal of some of those compounds. In this context, a study was conducted to assess tolerance, uptake, and metabolism of the epilepsy drug, carbamazepine, by the macrophyte Typha spp. This evaluation was conducted in hydroponic solutions with 0.5-2.0mg/L of this pharmaceutical for a maximum period of 21 days. The removal of carbamazepine from nutrient solutions by the plants reached values of 82% of the initial contents. Furthermore, a metabolite (10,11-dihydro-10,11-epoxycarbamazepine) was detected in leaf tissues indicating carbamazepine translocation and metabolism inside plants. Activities of antioxidant enzymes catalase, superoxide dismutase, and guaiacol peroxidase generally increase (after some mild initial inhibition in the case of the latter enzyme) as result of the abiotic stress caused by the exposure to carbamazepine, but ultimately Typha seemed able to cope with its toxicity. The results obtained in this study suggest the ability of Typha spp., to actively participate in the removal of carbamazepine from water when used in phytotreatment systems.

Excess thermodynamic properties of mixtures involving xenon and light alkanes: a study of their temperature dependence by computer simulation.

As a natural extension of a previous work, excess molar enthalpies and excess molar volumes as a function of composition in a wide range of temperatures have been obtained for binary mixtures of xenon with ethane, propane, and n-butane by Monte Carlo computer simulation. Xenon was modeled by a simple spherical Lennard-Jones potential, and the TraPPE-UA force field was used to describe the n-alkanes. One of the main goals of this study is to investigate the temperature dependence of the excess properties for mixtures of xenon and n-alkanes and, if possible, to supplement the lack of experimental data. For all three systems, the simulation results predicted excess volumes in good agreement with the experimental data. As for the excess enthalpies, in the case of (xenon + ethane), the simulation results confirm the negative experimental result and the weak temperature dependence. In the case of (xenon + propane) and (xenon + n-butane), however, the simulation predicts negative excess enthalpies, but those estimated from experimental data are positive. Both excess volumes and enthalpies display a complex dependence on temperature that in some aspects resembles that found for mixtures of n-alkanes.The structure of the liquid mixtures was also investigated by calculating radial distribution functions [g(αß)(r)] between each pair of interaction groups for all the binary systems at all temperatures. It is found that the mean distance between xenon and CH(2) groups is systematically higher than the distance between xenon and CH(3). In addition, the number of groups around xenon in the first coordination sphere was calculated and seems to be proportionally more populated by methyl groups than by methylene groups. The results seem to reflect a preferential and stronger interaction between xenon and CH(3), in agreement with previous findings.

Ultra-sensitive voltammetric sensor for trace analysis of carbamazepine.

A multi-walled carbon nanotubes (MWCNTs) film-coated glassy carbon electrode (GCE) was used for the voltammetric determination of carbamazepine (CBZ). The results showed that this simple modified electrode exhibited excellent electrocatalytic activity towards the oxidation of CBZ. The voltammetric response of CBZ at this film-modified electrode increased significantly when compared with that at a bare glassy carbon electrode and the sensor response was reproducible. The proposed method was applied to the quantification of CBZ in wastewater samples, collected in a municipal wastewater treatment plant, and in pharmaceutical formulations. The developed methodology yields results in accord with those obtained by chromatographic techniques commonly used in the quantification of pharmaceutical compounds in real samples. Good recoveries have been obtained and the limits of detection and quantification (40 and 140 nM, respectively) are among the lowest that have been reported to date for this pharmaceutical compound using voltammetric techniques.

Removal of pharmaceuticals in microcosm constructed wetlands using Typha spp. and LECA.

Microcosm constructed wetlands systems established with a matrix of light expanded clay aggregates (LECA) and planted with Typha spp. were used to evaluate their ability to remove pharmaceuticals ibuprofen, carbamazepine and clofibric acid from wastewaters. Seasonal variability of these systems' performances was also evaluated. Overall, removal efficiencies of 96%, 97% and 75% for ibuprofen, carbamazepine and clofibric acid, respectively, were achieved under summer conditions after a retention time of 7 days. In winter, a maximum loss of 26% in removal efficiency was observed for clofibric acid. Removal kinetics was characterized by a fast initial step (>50% removal within 6h) mainly due to adsorption on LECA but, on a larger timescale, plants also contributed significantly to the system's performance. Despite the fact that further tests using larger-scale systems are required, this study points to the possible application of these low-cost wastewater treatment systems for dealing with pharmaceuticals contaminated wastewater.