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This work describes determining urea in milk samples using a multicommuted approach with a urease enzyme immobilized in bacterial cellulose and solid MOF as a colorimetric reagent. The Cu(2+)-MOF was characterized by FTIR spectroscopy, XRD, and SEM. The urea quantification was based on the urea hydrolysis reaction catalyzed by urease and reacted with Cu(2+)-MOF forming [Cu(NH3)4]2+, monitored at 450 nm. Linear responses were obtained from 1.0 to 50.0 mg dL-1 urea (R = 0.9959, n = 11), detection and quantitation limits of 0.082 mg dL-1 and 0.272 mg dL-1 respectively, analytical frequency of 8 determinations per hour, 0.8 mL sample solution consumption. Potential interfering studies have shown the selectivity of the proposed method. Addition and recovery tests were performed obtaining variation from 90 to 103%. Applying the F-test and t-test, the results showed no significant difference at the 95% confidence level Comparing the proposed and the reference method.
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Celulose , Colorimetria , Cobre , Enzimas Imobilizadas , Leite , Ureia , Urease , Urease/química , Leite/química , Animais , Colorimetria/métodos , Enzimas Imobilizadas/química , Celulose/química , Cobre/química , Ureia/química , Ureia/análise , Estruturas Metalorgânicas/química , Bovinos , Espectrofotometria , Bactérias/enzimologia , Bactérias/química , Bactérias/isolamento & purificaçãoRESUMO
Vanadium compounds are known to exert insulin-enhancing activity, normalize elevated blood glucose levels in diabetic subjects, and show significant activity in models of insulin resistance (IR). Faced with insulin resistance, the present work investigates the antidiabetic performance of a known oxidovanadium(IV)-based coordination compound-[VIVO(octd)]-and effects associated with glucocorticoid-induced insulin resistance in mice. The effects of [VIVO(octd)] were evaluated in a female Swiss mice model of insulin resistance induced by seven days of dexamethasone treatment in comparison with groups receiving metformin treatment. Biological assays such as hematological, TyG index, hepatic lipids, glycogen, oxidative stress in the liver, and oral glucose tolerance tests were evaluated. [VIVO(octd)] was characterized with 51V NMR, infrared spectroscopy (FTIR), electron paramagnetic resonance (EPR), electronic absorption spectroscopy, and mass spectrometry (ESI-FT-MS). The [VIVO(octd)] oral treatment (50 mg/kg) had an antioxidant effect, reducing 50% of fast blood glucose (p < 0.05) and 25% of the TyG index, which is used to estimate insulin resistance (p < 0.05), compared with the non-treated group. The oxidovanadium-sulfur compound is a promising antihyperglycemic therapeutic, including in cases aggravated by insulin resistance induced by glucocorticoid treatment.
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Formaldehyde (FA) is a highly toxic substance present in many matrices, including freshwater as well as found in natural mechanisms such as rainfall and combustion of organic matter. Consumption of water contaminated with high levels of FA can cause severe short-term or long-term health problems. Due to these health risks, procedures are necessary to determine and quantify FA in aqua sources This paper reports on a study of fluorimetric determination of FA using a nickel(2 + )-diketonate coordination compound immobilized as a solid precursor. The compound was characterized by electronic absorption, Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), thermogravimetry (TG), optical microscopy (OM), and scanner electron microscopy (SEM). The methodology was based on the reaction of the synthesized compound with an ammoniacal buffer generating a selective reagent for formaldehyde: fluoral-P. The product of the reaction generates 3,5-diacetyl-1,4-dihydrolutidine (DDL), which is responsible for the fluorescence of the system. Several parameters such as temperature, duration of heating time, and dilution effect with the best effects were studied to carry out FA determination. Under the optimum experimental conditions, a linear response ranging from 1.0 to 10.0 mg/L FA (R = 0.997 and n = 10), and a detection (3σ criterion) and quantification (10 σ criterion) limit estimated at 0.129 and 0.389 mg/L, respectively were achieved. The FA analysis was able to be conducted in 05 min with a relative standard deviation estimated at 1.10 %.
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Polyoxovanadates (POV) are a subgroup of polyoxometalates (POM), which are nanosized clusters with reported biological activities. This manuscript describes the first toxicity evaluation of a mixed-valence polyoxovanadate, pentadecavanadate, (Me4N)6[V15O36Cl], abbreviated as V15. Cytotoxicity experiments using peripheral blood mononuclear cells (PBMC), larvae of Artemia salina Leach, and in vivo oral acute and repeated 28-day doses in mice was carried out. The LC50 values in PBMC cells and A. salina were 17.5 ± 5.8 µmol L-1, and 17.9 µg L-1, respectively, which indicates high cytotoxic activity. The toxicity in mice was not observed upon acute exposure in a single dose, however, the V15 repeated 28-day oral administration demonstrated high toxicity using 25 mg/kg, 50 mg/kg and, 300 mg/kg doses. The biochemical and hematological analyses during the 28-day administration of V15 showed significant alteration of the metabolic parameters related to the kidney and liver, suggesting moderate toxicity. The V15 toxicity was attributed to the oxidative stress and lipid peroxidation, once thiobarbituric acid (TBAR) levels significantly increased in both males and females treated with high doses of the POV and also in males treated with a lower dose of the POV. This is the first study reporting a treatment-related mortality in animals acutely administrated with a mixed-valence POV, contrasting with the well-known, less toxic decavanadate. These results document the toxicity of this mixed-valence POV, which may not be suitable for biomedical applications.
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As amputações traumáticas da ponta nasal são lesões desfigurantes, que determinam importante rejeição social, impondo ao paciente um sofrimento adicional, além daqueles já causados pela ferida e suas limitações funcionais decorrentes do traumatismo. Tais defeitos representam um desafio para os cirurgiões plásticos, e existem diversas técnicas que poderão ser adotadas para tratar este mesmo tipo de defeito. Neste trabalho são mostrados inicialmente três casos de amputação traumática exclusivamente da ponta nasal com seus respectivos tratamentos, para em seguida apresentar uma revisão histórica e discussão das diversas técnicas utilizadas para reconstrução da ponta nasal, avaliando comparativamente e enfatizando a evolução técnica no armamentário da cirurgia plástica.
Traumatic amputations of the nasal tip are disfiguring injuries, which determine important social rejection, imposing additional suffering on the patient and those already caused by the wound and its functional limitations resulting from the trauma. Such defects represent a challenge for plastic surgeons, and several techniques can be adopted to treat this type of defect. This work shows three cases of traumatic amputation exclusively of the nasal tip with their respective treatments. They present a historical review and discussion of the different techniques used for nasal tip reconstruction, comparatively evaluating and emphasizing the technical evolution in plastic surgery armament.
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The competitive formation of isomeric bridged lactams via acid-catalyzed intramolecular Schmidt reactions from 3-azidoethylcyclopentanones is explored using density functional theory (DFT) calculations, primarily performed at the M06-2X/6-311++G(d,p) level of theory. The results indicate that specific substituents installed at α-carbons can efficiently control the regioselectivity of the reaction by lone pair-cation interactions or steric hindrance reversing the main product preference, whereas cation-π interactions are not so effective.
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Many years ago, the gas-phase infrared fundamental intensities of Cl2CS were determined within experimental error from the experimental intensities and frequencies of F2CO, Cl2CO, and F2CS. An additive characteristic substituent shift relationship between atomic polar tensors of these molecules formed the basis for these calculations. Here, QCISD/cc-pVTZ-level Quantum Theory of Atoms In Molecules (QTAIM) individual charge, charge transfer, and polarization contributions to these atomic polar tensor elements are shown to obey the same basic relationship for the extended X2CY (Y = O, S; X = H, F, Cl, Br) family of molecules. QTAIM charge and polarization contributions, as well as the total equilibrium dipole moments of the X2CY molecules, also follow this characteristic substituent shift model. The root-mean-sqaure error for the 231 estimates of these parameters is 0.14 e or only about 1% of the total 10 e range of the Atomic Polar Tensor (APT) contributions determined from the wave functions. The substituent effect APT contribution estimates were used to calculate the infrared intensities of the X2CY molecules. Although one serious discrepancy was observed for one of the CH stretching vibrations of H2CS, accurate values were within 45 km·mol-1 or about 7% of the 656 km·mol-1 intensity range predicted by the QCISD/cc-pVTZ wave functions. Hirshfeld charge, charge transfer, and polarization contributions are also found to follow this model, although their charge parameters do not follow electronegativity expectations.
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This study describes the synthesis, characterization, and biological activity of a new class of antidiabetic oxidovanadium(IV)-complexes with S2O2 coordination mode. The target complex 3,6-dithio-1,8-octanediolatooxidovanadium(IV), abbreviated as ([VIVO(octd)]), where octd = 3,6-dithio-1,8-octanediol, is formed from the reaction between the 3,6-dithio-1,8-octanediol and vanadyl sulfate (VIVOSO4). The effects of treatment with ([VIVO(octd)] on blood glucose, lipidic profile, body weight, food intake, water intake, urinary volume, glycogen levels, and biomarkers for liver toxicity were investigated using a streptozotocin (STZ)-induced diabetic Wistar rats model. The results have shown that the [VIVO(octd)] complex caused a significant decrease in blood glucose (247.6 ± 19.3 mg/dL vs 430.1 ± 37.6 mg/dL diabetic group, p < 0.05), triglycerides (TG, 50%) and very low-density cholesterol (VLDL-C, 50%) levels in STZ-diabetic rats after 3 weeks of treatment. The [VIVO(octd)] has shown antihyperglycemic activity in diabetic rats as well as a reduction in elevated lipid levels. Time-dependent studies using EPR and 51V NMR spectroscopy of [VIVO(octd)] were done in aqueous solutions to determine the complex stability and species present in the oral gavage solution used for complex administration. The spectroscopic studies have shown that the antidiabetic/hypolipidemic activity could be attributed to [VIVO(octd)], vanadium species resulting from redox processes, the hydrolysis of [VIVO(octd)] and its decomposition products, or some combination of these factors. In summary, the oxidovanadium(IV) complex containing the S2O2 donor ligand has desirable antidiabetic properties eliminating the symptoms of Diabetes mellitus and its comorbidities.
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Diabetes Mellitus Experimental , Hipoglicemiantes , Ratos , Animais , Hipoglicemiantes/farmacologia , Glicemia , Ratos Wistar , Vanádio/químicaRESUMO
Absolute infrared intensities of [Formula: see text] were evaluated with a great variety of DFT and ab initio methods and basis sets. It is shown that the intensities calculated by different levels of theory may not agree with each other even in the qualitative (weak/strong) sense. Geometrical parameters, as well as net atomic charges evaluated from multiple partition schemes, did not vary as much as the intensities and thus cannot explain the tremendous differences found for the latter. As there are no experimental estimates for the intensities to guide the theoretical evaluation, deciding on the best level of theory is reduced to comparisons between the different DFT methods and QCISD or CCSD, believed to be the best theoretical estimates in the set. The differences found among the various DFT methods suggest the development of new methods, instead of converging to a focal point, is rather diverging.
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Biogenic nanosilver (bNAg) has emerged as a potentially less toxic alternative to synthetic nanosilver. However, no studies have evaluated its effects on a fish species from the Neotropical region. Thus, our aim was to evaluate the effects of a bNAg on the Neotropical fish Prochilodus lineatus. For this purpose, after 24 h of exposure to 100 µg L-1 of bNAg, blood samples were collected to evaluate hematological, genotoxic, and plasma parameters. Gills and liver were sampled to evaluate biomarkers of oxidative stress and brain samples were used to assess neurotoxicity. The fish presented hyperglycemia, an increased number of erythrocytes, a reduction in antioxidant enzyme activity in both tissues evaluated, and a decrease in lipid peroxidation in the gills. We concluded that P. lineatus is a sensitive species to this nanoparticle, since it presented alterations in several biomarkers after an acute exposure.
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Caraciformes , Poluentes Químicos da Água , Animais , Fusarium , Brânquias/metabolismo , Peroxidação de Lipídeos , Fígado/metabolismo , Poluentes Químicos da Água/metabolismo , Poluentes Químicos da Água/toxicidadeRESUMO
The reaction path for the formation of BX3-NH3 (X = H, F, Cl, Br) complexes was divided into two processes: (i) rehybridization of the acid while adopting a pyramidal geometry, and (ii) the complex formation from the pyramidal geometries of the acid and base. The interacting quantum atom (IQA) method was used to investigate the Lewis acidity trend of these compounds. This topological analysis suggests that the boron-halogen bond exhibits a considerable degree of ionicity. A relative energy gradient (REG) analysis on IQA energies indicates that the acid-base complex formation is highly dependent on electrostatic energy. With increasing halogen electronegativity, a higher degree of ionicity of the B-X is observed, causing an increase in the absolute value of X and B charges. This increases not only the attractive electrostatic energy between the acid and base but also enhances the repulsive energy. The latter is the main factor behind the acidity trend exhibited by trihalides. Changes in geometry are relevant only for complexes where BH3 acts as an acid, where lower steric hindrance facilitates the adoption of the pyramidal geometry observed in the complex. The CCTDP analysis shows that infrared intensities of BX3-NH3 are determined mostly by the atomic charges and not by the charge transfer or polarization. The opposite is observed in covalent analogues.
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Resumen: Introducción: Las fracturas de platillo tibial por mecanismos de alta energía son lesiones graves que ocurren sobre una articulación de carga. Son difíciles de abordar, ya que además de afectar la estructura ósea de la pierna suelen tener lesiones de partes blandas asociadas. Objetivo: Evaluar los resultados radiológicos y funcionales de las fracturas de platillo tibial de alta energía con un mínimo seguimiento de un año. Material y métodos: Estudio retrospectivo, observacional y multicéntrico. Análisis de los resultados radiológicos y funcionales en el tratamiento de fracturas de platillo tibial de alta energía tratadas mediante reducción abierta y fijación interna (RAFI) entre 2014 y 2019. Resultados: 54 fracturas tratadas mediante RAFI. Seguimiento un año, 98.1% de consolidación en 13 semanas de promedio, 83.4% sin alteraciones del eje en plano coronal, 74% sin ensanchamiento articular postoperatorio. Escalas funcionales: Lysholm 82.1 puntos promedio y Oxford Knee Score (OKS) 39.5 puntos promedio. Conclusión: El rango de movilidad articular se redujo luego de una fractura de platillos tibiales de alta energía, pero con buenos resultados funcionales. Cuanto menor deseje y menor ensanchamiento radiográfico postoperatorio, se obtienen mejores resultados.
Abstract: Introduction: The tibial plateau fractures due to high-energy mechanisms are serious injuries that occur on a load bearing joint. These are difficult to approach because, also affect the bone structure of the leg, they usually have associated soft tissue injuries. Objective: To evaluate the radiological and functional results of high-energy tibial plateau fractures with a minimum follow-up of one year. Material and methods: Retrospective, observational and multicenter study. Analysis of radiological and functional outcomes in the treatment of high-energy tibial plateau fractures, treated by open reduction and internal fixation (ORIF) between 2014 and 2019. Results: 54 fractures treated by ORIF. Follow-up one year. 98.1% consolidation in 13 weeks on average. 83.4% without alterations of the axis in the coronal plane. 74% without postoperative joint widening. Functional scores: Lysholm 82.1 average points and Oxford Knee Score (OKS) 39.5 average points. Conclusion: The joint range of motion was reduced after a high-energy tibial plateau fracture, but with good functional results. The less off axis and less post-operative radiographic widening, the better results are obtained.
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Generalized atomic polar tensor (GAPT) has turned into a very popular charge model since it was proposed three decades ago. During this period, several works aiming to compare different partition schemes have included it among their tested models. Nonetheless, GAPT exhibits a set of unique features that prevent it from being directly comparable to "standard" partition schemes. We take this opportunity to explore some of these features, mainly related to the need of evaluating multiple geometries and the dynamic character of GAPT, and show how to obtain the static and dynamic parts of GAPT from any static charge model in the literature. We also present a conceptual evaluation of charge models that aims to explain, at least partially, why GAPT and quantum theory of atoms in molecules (QTAIM) charges are strongly correlated with one another, even though they seem to be constructed under very different frameworks. Similar to GAPT, infrared charges (also derived from atomic polar tensors of planar molecules) are also shown to provide an improved interpretation if they are described as a combination of static charges and changing atomic dipoles rather than just experimental static atomic charges.
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Teoria Quântica , Eletricidade EstáticaRESUMO
We present a complete theoretical protocol to partition infrared intensities into terms owing to individual atoms by two different but related approaches: the atomic contributions (ACs) show how the entire molecular vibrational motion affects the electronic structure of a single atom and the total infrared intensity. On the other hand, the dynamic contributions (DCs) show how the displacement of a single atom alters the electronic structure of the entire molecule and the total intensity. The two analyses are complementary ways of partitioning the same total intensity and conserve most of the features of the total intensity itself. Combined, they are called the AC/DC analysis. These can be further partitioned following the CCTDP (or CCT) models according to the population analysis chosen by the researcher. The main conceptual features of the equations are highlighted, and representative numerical results are shown to support the interpretation of the equations. The results are invariant to rotation and translation and can readily be extended to molecules of any size, shape, or symmetry. Although the AC/DC analysis requires the choice of a charge model, all charge models that correctly reproduce the total molecular dipole moment can be used. A fully automated protocol managed by the Placzek program is made available, free of charge and with input examples.
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The insulin enhancing activity, histological analysis and, testicular degeneration by a VIVO-complex containing the 2,2'-(ethane-1,2-diylbis(azanediyl))diethanolate ligand, VOIV(C6H14N2O2-κ2N,κ2O), abbreviated VIVO(BHED), were investigated in diabetic male Wistar rats. The complex was administered by oral gavage of freshly prepared solutions of vanadium complex. Biological studies demonstrated that the vanadium complex normalized the elevated glucose levels in male Wistar rats with streptozotocin-induced diabetes and these compounds also avoided common responses in diabetic animals such as weight loss and reduction in the size of the epididymis, prostate, testis and seminal gland. The 51V NMR and EPR studies showed the formation of VIVO(BHED) and the oxidation product [VVO2BHED]- with two possible decomposition pathways. In summary, these studies demonstrate that the VIVO(BHED) complex or its decomposition products show similar effects as insulin in decreasing elevated blood glucose levels.
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Complexos de Coordenação , Diabetes Mellitus Experimental/tratamento farmacológico , Diaminas , Hipoglicemiantes , Doenças Testiculares/tratamento farmacológico , Testículo , Vanádio , Animais , Atrofia , Diabetes Mellitus Experimental/metabolismo , Diabetes Mellitus Experimental/patologia , Diaminas/química , Diaminas/farmacologia , Hipoglicemiantes/química , Hipoglicemiantes/farmacologia , Masculino , Ratos , Ratos Wistar , Doenças Testiculares/metabolismo , Doenças Testiculares/patologia , Testículo/metabolismo , Testículo/patologia , Vanádio/química , Vanádio/farmacologiaRESUMO
Out-of-plane CH group bending vibrational bands have long been known to be more intense than those for CF groups in similar molecular environments. This contrasts with expectations derived from charge models for which equilibrium atomic charge displacements are considered dominant contributions to dipole moment change on vibration. For this reason, the Charge, Charge Transfer, Dipolar Polarization (CCTDP) model based on the Quantum Theory for Atoms in Molecules (QTAIM) has been applied to the ethylene, tetrafluoroethylene and difluoro- and dichloroethylene molecules. Atomic charges and atomic dipoles from QTAIM and infrared intensities were calculated at the M06-2X/aug-cc-pVTZ level. The CH out-of-plane bending vibrations with relatively high intensities between 48.0 and 82.1 km/mol are characterized by small atomic charge and large polarization contributions having the same sign resulting in large net dipole moment contributions. Large charge and polarization dipole moment derivative contributions with opposite signs cancel each other producing very small intensities between 0.3 and 12.7 km/mol for the CF bends. Intensity variations can be successfully modeled by only their carbon atomic contributions with smaller contributions from the terminal atoms. Both CH and CF bending vibrations have large polarization contributions. Their charge contributions are usually small except for carbon atoms bonded to two fluorine atoms. The terminal atoms as well as the carbons have charge and polarization contributions of opposite sign. Comparison to benzene and hexafluorobenzene reveals that changes in these molecules' electronic densities caused by the out-of-plane atomic displacements are characteristic for each bond. In conclusion, successful modeling of the ethylene intensities must include atomic dipole parameters.Models based only on charges are doomed to failure.
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INTRODUCTION: The tibial plateau fractures due to high-energy mechanisms are serious injuries that occur on a load bearing joint. These are difficult to approach because, also affect the bone structure of the leg, they usually have associated soft tissue injuries. OBJECTIVE: To evaluate the radiological and functional results of high-energy tibial plateau fractures with a minimum follow-up of one year. MATERIAL AND METHODS: Retrospective, observational and multicenter study. Analysis of radiological and functional outcomes in the treatment of high-energy tibial plateau fractures, treated by open reduction and internal fixation (ORIF) between 2014 and 2019. RESULTS: 54 fractures treated by ORIF. Follow-up one year. 98.1% consolidation in 13 weeks on average. 83.4% without alterations of the axis in the coronal plane. 74% without postoperative joint widening. Functional scores: Lysholm 82.1 average points and Oxford Knee Score (OKS) 39.5 average points. CONCLUSION: The joint range of motion was reduced after a high-energy tibial plateau fracture, but with good functional results. The less off axis and less post-operative radiographic widening, the better results are obtained.
INTRODUCCIÓN: Las fracturas de platillo tibial por mecanismos de alta energía son lesiones graves que ocurren sobre una articulación de carga. Son difíciles de abordar, ya que además de afectar la estructura ósea de la pierna suelen tener lesiones de partes blandas asociadas. OBJETIVO: Evaluar los resultados radiológicos y funcionales de las fracturas de platillo tibial de alta energía con un mínimo seguimiento de un año. MATERIAL Y MÉTODOS: Estudio retrospectivo, observacional y multicéntrico. Análisis de los resultados radiológicos y funcionales en el tratamiento de fracturas de platillo tibial de alta energía tratadas mediante reducción abierta y fijación interna (RAFI) entre 2014 y 2019. RESULTADOS: 54 fracturas tratadas mediante RAFI. Seguimiento un año, 98.1% de consolidación en 13 semanas de promedio, 83.4% sin alteraciones del eje en plano coronal, 74% sin ensanchamiento articular postoperatorio. Escalas funcionales: Lysholm 82.1 puntos promedio y Oxford Knee Score (OKS) 39.5 puntos promedio. CONCLUSIÓN: El rango de movilidad articular se redujo luego de una fractura de platillos tibiales de alta energía, pero con buenos resultados funcionales. Cuanto menor deseje y menor ensanchamiento radiográfico postoperatorio, se obtienen mejores resultados.
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Fixação Interna de Fraturas , Fraturas da Tíbia , Placas Ósseas , Humanos , Radiografia , Estudos Retrospectivos , Fraturas da Tíbia/diagnóstico por imagem , Fraturas da Tíbia/cirurgia , Resultado do TratamentoRESUMO
Studies have shown that Gleason grade 4 extent as well as architectural subtypes provide prognostic information. We aimed to evaluate the influence on biochemical recurrence following radical prostatectomy of patients with organ-confined tumor, Gleason score 7, and negative surgical margins. Total tumor extent, Gleason grade 4 total extent and the extent of each architectural subtype (fused glands, poorly defined glands, cribriform glands, and glomeruloid glands) were evaluated by a semiquantitative point-count method using different colors to identify each subtype. Microscopic morphology of glomeruloid glands was considered regardless of morphology: size (small or large), attachment (narrow or extensive), and cribriform or solid intraluminal protrusion. Gleason grade 4 total extent significantly predicted shorter time to biochemical recurrence in univariate and multivariate analysis. Stratifying extent, Gleason grade 4 with >30% of the total grade 4 extent was significantly predictive for time of recurrence. Considering architectural subtypes, cribriform and glomeruloid glands but not fused and poorly formed glands extent, significantly predicted shorter time to recurrence in univariate analysis. An important issue related to the studies on prognostic significance of Gleason grade 4 subtypes is the lack of uniformity in the definition of microscopic morphology of the subtypes particularly of the glomeruloid architecture.
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Biomarcadores Tumorais/análise , Gradação de Tumores/métodos , Prostatectomia/métodos , Neoplasias da Próstata/patologia , Neoplasias da Próstata/cirurgia , Adulto , Humanos , Masculino , Margens de Excisão , Pessoa de Meia-Idade , Recidiva Local de Neoplasia/patologia , Valor Preditivo dos Testes , Prognóstico , Antígeno Prostático Específico/sangue , Neoplasias da Próstata/diagnóstico , Neoplasias da Próstata/ultraestrutura , Estudos RetrospectivosRESUMO
The largest source of experimental error in determining gas phase fundamental infrared intensities arises from the separation of overlapped bands. Quantum chemical calculations at the QCISD/cc-pVTZ and QCISD/aug-cc-pVTZ levels were carried out on four simple hydrocarbons and the fluoro- and chloromethanes with the aim of accurate overlapped band separation. Fundamental vibrational intensity results were compared with individual empirical intensity estimates reported for overlapped band systems. Root mean square differences of 3.7 km mol-1 are found between the experimental and QCISD/cc-pVTZ values for nine overlapped bands of the hydrocarbons and 11.8 km mol-1 for the QCISD/aug-cc-pVTZ values for 12 overlapped bands of the fluoro- and chloromethanes. These values correspond to 14% and 18% of the average hydrocarbon and halomethane intensity values. Previous experimental separation errors were estimated to be quite larger, between 20% and 50%. As quantum calculations are continuously being refined one can expect more accurate band separation results in the future.
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The aim of this study was to evaluate the relationship between quality of life, erectile function and group psychotherapy in patients with prostate cancer undergoing radical prostatectomy. Sixty patients were evaluated for erectile function (IIEF-5), quality of life (SF-36SF), urinary incontinence (ICQI-SF and ICQI-OAB). Thirty of them had group psychotherapy two weeks before and 12 weeks after surgery. Patients who underwent group psychotherapy had better scores in IIEF-5, satisfaction with life in general, satisfaction with sexual life and in partner relationship; better results of SF-36SF, excepting two domains: bodily pain and role emotional. There were significant correlations between IIEF-5 and perception of discomfort (p = .030), physical functioning (p = .021), physical component (p = .005) and role emotional (p = .009) in patients undergoing group psychotherapy. In patients who didn't have group psychotherapy there were significant correlations between ICQI-OAB and perception of discomfort (p = .025), social functioning (p = .052) and role emotional (p = .034); between ICQI-SF and perception of discomfort (p = .0001). Group psychotherapy has a positive impact in quality of life and erectile function. There was no difference in the urinary function of the two groups. Further studies are necessary to identify the impact of self-perception and self-knowledge in the postoperative management of radical prostatectomy.