Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors

The enzyme purine nucleoside phosphorylase from Schistosoma mansoni (SmPNP) is an attractive molecular target for the treatment of major parasitic infectious diseases, with special emphasis on its role in the discovery of new drugs against schistosomiasis, a tropical disease that affects millions of people worldwide. In the present work, we have determined the inhibitory potency and developed descriptor- and fragment-based quantitative structure-activity relationships (QSAR) for a series of 9-deazaguanine analogs as inhibitors of SmPNP. Significant statistical parameters (descriptor-based model: r² = 0.79, q² = 0.62, r²pred = 0.52; and fragment-based model: r² = 0.95, q² = 0.81, r²pred = 0.80) were obtained, indicating the potential of the models for untested compounds. The fragment-based model was then used to predict the inhibitory potency of a test set of compounds, and the predicted values are in good agreement with the experimental results

Comparison of some theoretical models for fittings of the temperature dependence of the fundamental energy gap in GaAs

In this work we report on a comparison of some theoretical models usually used to fit the dependence on temperature of the fundamental energy gap of semiconductor materials. We used in our investigations the theoretical models of Viña, Pässler-p and Pässler-ρ to fit several sets of experimental data, available in the literature for the energy gap of GaAs in the temperature range from 12 to 974 K. Performing several fittings for different values of the upper limit of the analyzed temperature range (Tmax), we were able to follow in a systematic way the evolution of the fitting parameters up to the limit of high temperatures and make a comparison between the zero-point values obtained from the different models by extrapolating the linear dependence of the gaps at high T to T = 0 K and that determined by the dependence of the gap on isotope mass. Using experimental data measured by absorption spectroscopy, we observed the non-linear behavior of Eg(T) of GaAs for T > ΘD.

Laços mal-atados como efeito de funcionamento falso-self em tempos de desconfiança

A contemporaneidade contempla formas de estruturação da subjetividade amplamente perpassadas por condições de existência socioculturais e econômicas. Estas, por sua vez, têm promovido laços intersubjetivos frágeis, cujo funcionamento psíquico pode ter uma organização de base "falso-self". Autores também demonstram que diversas instituições atuais se tornaram "fluidas" na passagem da modernidade para a "modernidade líquida". Isto contribuiu para a perda de referências sólidas que, outrora, davam sentido e direcionamento para o ser humano. Em decorrência há uma interferência direta na construção da "confiança madura", visto que os sinais de angústia da contemporaneidade podem ser um desorganizador do funcionamento psíquico, além de promoverem o isolamento, a desconfiança no ambiente e no outro, laços mal-atados e funcionamentos de base "falso-self".

Changes in parents' and self-reports of behavioral problems in Brazilian adolescents after behavioral treatment with urine alarm for nocturnal enuresis

PURPOSE: Compare parents' reports of youth problems (PRYP) with adolescent problems self-reports (APSR) pre/post behavioral treatment of nocturnal enuresis (NE) based on the use of a urine alarm. MATERIALS AND METHODS: Adolescents (N = 19) with mono-symptomatic (primary or secondary) nocturnal enuresis group treatment for 40 weeks. Discharge criterion was established as 8 weeks with consecutive dry nights. PRYP and APSR were scored by the Child Behavior Checklist (CBCL) and Youth Self-Report (YSR). RESULTS: Pre-treatment data: 1) Higher number of clinical cases based on parent report than on self-report for Internalizing Problems (IP) (13/19 vs. 4/19), Externalizing Problems (EP) (7/19 vs. 5/19) and Total Problem (TP) (11/19 vs. 5/19); 2) Mean PRYP scores for IP (60.8) and TP (61) were within the deviant range (T score ≥ 60); while mean PRYP scores for EP (57.4) and mean APSR scores (IP = 52.4, EP = 49.5, TP = 52.4) were within the normal range. Difference between PRYP' and APSR' scores was significant. Post treatment data: 1) Discharge for majority of the participants (16/19); 2) Reduction in the number of clinical cases on parental evaluation: 9/19 adolescents remained within clinical range for IP, 2/19 for EP, and 7/19 for TP. 3) All post-treatment mean scores were within the normal range; the difference between pre and post evaluation scores was significant for PRYP. CONCLUSIONS: The behavioral treatment based on the use of urine alarm is effective for adolescents with mono-symptomatic (primary and secondary) nocturnal enuresis. The study favors the hypothesis that enuresis is a cause, not a consequence, of other behavioral problems.

Self-disclosure of HIV diagnosis to sexual partners by heterosexual and bisexual men: a challenge for HIV/AIDS care and prevention

This study investigated the disclosure of HIV-positive serostatus to sexual partners by heterosexual and bisexual men, selected in centers for HIV/AIDS care. In 250 interviews, we investigated disclosure of serostatus to partners, correlating disclosure to characteristics of relationships. The focus group further explored barriers to maintenance/establishment of partnerships and their association with disclosure and condom use. Fear of rejection led to isolation and distress, thus hindering disclosure to current and new partners. Disclosure requires trust and was more frequent to steady partners, to partners who were HIV-positive themselves, to female partners, and by heterosexuals, occurring less frequently with commercial sex workers. Most interviewees reported consistent condom use. Unprotected sex was more frequent with seropositive partners. Suggestions to enhance comprehensive care for HIV-positive men included stigma management, group activities, and human rights-based approaches involving professional education in care for sexual health, disclosure, and care of "persons living with HIV".

Reproducibility, reliability and validity of measurements obtained from Cecile3 digital models

The aim of this study was to determine the reproducibility, reliability and validity of measurements in digital models compared to plaster models. Fifteen pairs of plaster models were obtained from orthodontic patients with permanent dentition before treatment. These were digitized to be evaluated with the program Cécile3 v2.554.2 beta. Two examiners measured three times the mesiodistal width of all the teeth present, intercanine, interpremolar and intermolar distances, overjet and overbite. The plaster models were measured using a digital vernier. The t-Student test for paired samples and interclass correlation coefficient (ICC) were used for statistical analysis. The ICC of the digital models were 0.84 ± 0.15 (intra-examiner) and 0.80 ± 0.19 (inter-examiner). The average mean difference of the digital models was 0.23 ± 0.14 and 0.24 ± 0.11 for each examiner, respectively. When the two types of measurements were compared, the values obtained from the digital models were lower than those obtained from the plaster models (p < 0.05), although the differences were considered clinically insignificant (differences < 0.1 mm). The Cécile digital models are a clinically acceptable alternative for use in Orthodontics.

Determinantes individuais da utilização de serviços odontológicos por adultos e idosos de baixa renda

A utilização de serviços odontológicos resulta da interação de determinantes biológicos com fatores socioculturais, familiares e comunitários, bem como de características dos sistemas de saúde. O objetivo deste estudo foi identificar os fatores individuais associados à utilização de serviços odontológicos por parte de adultos e idosos de baixa renda residentes na área de abrangência da Estratégia Saúde da Família, em Ponta Grossa, PR. A amostra constou de 246 indivíduos, com 35 anos de idade ou mais, que responderam a um questionário sobre condições socioeconômicas, necessidade percebida e acesso a serviços odontológicos. A análise dos dados foi realizada por meio de regressão logística, segundo referencial teórico baseado no Modelo Comportamental de Andersen, considerando a consulta odontológica não recente como variável dependente. Verificou-se elevada prevalência de problemas bucais auto-referidos e de perdas dentárias. Cerca de 40% dos adultos e 67% dos idosos não iam ao dentista há mais de três anos. Indivíduos que não residiam em domicílios próprios, realizavam higiene bucal com menor frequência e utilizavam próteses totais apresentaram maiores chances de haver utilizado os serviços odontológicos há mais tempo. O fato de possuir um dentista regular foi identificado como fator de proteção na análise. Concluindo, os determinantes individuais mostraram-se importantes indicadores de acesso aos serviços de saúde bucal. O modelo teórico confirmou a presença de desigualdades sociais e psicossociais na utilização de serviços odontológicos entre os adultos e idosos de baixa renda.

Validity and reliability of self-reported weight and height measures for the diagnoses of adolescent's nutritional status

OBJETIVO: Avaliar a validade do peso, estatura e Índice de Massa Corporal (IMC) referidos e sua confiabilidade para o diagnóstico do estado nutricional de adolescentes de Piracicaba. MÉTODOS: Participaram do estudo 360 adolescentes de ambos os sexos, de escolas públicas de Piracicaba, com idade entre 10 e 15 anos. Os adolescentes auto-relataram seu peso e estatura, sendo esses valores obtidos por medidas diretas, logo em seguida, pelos entrevistadores. A validade do IMC referido foi calculada segundo índices de sensibilidade, especificidade e valor preditivo positivo (VPP). Avaliou-se a concordância entre as categorias de IMC obtido por meio das medidas referidas e aferidas a partir do coeficiente kappa ponderado, coeficiente de correlação de Lin. e gráficos de Bland e Altman e Lin. RESULTADOS: Verificou-se que tanto os meninos quanto as meninas subestimaram o peso (-1,0 meninas e meninos) e a estatura (meninas -1,2 e meninos -0,8) (p < 0,001). Os valores de IMC aferidos e referidos apresentaram uma concordância moderada. A sensibilidade do IMC referido para classificar os indivíduos obesos foi maior para os meninos (87,5%), enquanto a especificidade foi maior para as meninas (92,7%). O VPP foi elevado somente para a classificação da eutrofia. CONCLUSÕES: As medidas referidas de peso e estatura de adolescentes não representam medidas válidas e, portanto, não devem ser usadas em substituição aos valores mensurados. Além disso, verificou-se que 10% dos meninos obesos e 40% das meninas obesas poderiam permanecer não identificados utilizando-se as medidas auto-referidas, confirmando a baixa validade das medidas auto-referidas.

Self-medication: initial treatments used by patients seen in an ophthalmologic emergency room

OBJECTIVE: This study seeks to identify practices of self-medication in the treatment of ocular emergencies. We examine patients' use of both homemade preparations and manufactured products before seeking specialized care. MATERIALS AND METHODS: We conducted a cross-sectional analytic survey of consecutive patients seen in the ophthalmology emergency room of a teaching hospital. RESULTS: The sample included 561 subjects, 51.3% males and 48.7% females, with a mean age of 39.8 years. Prior to seeking emergency care, 40.5% reported self-medicating; 29.4% used a homemade preparation (13.9% referred to an industrialized product like boric acid as a homemade preparation), and 11.1% used a manufactured product. The most frequently used products included a boric acid solution (53.3%), a normal saline solution (35.7%), herbal infusions (6.1%) and breast milk (4.8%). Viral conjunctivitis was the most frequent diagnosis (24.4%), followed by the presence of a corneal foreign body (7.4%). No significant differences were found in the self-treatment of ocular injuries according to gender (p = 0.95), level of education (p = 0.21) or age (p = 0.14). In addition, self-medication practices were not related to the medically judged severity of the condition. CONCLUSION: Patients often attempt to treat conditions that require ophthalmologic emergency care by self-medicating with homemade or manufactured products. The most widely used products include boric acid, normal saline, leaf infusions and breast milk. This behavior occurs independently of educational level, gender, age or the nature of the ocular condition. Self-medication is a culturally driven practice that is used even in cases of acute ocular injuries.

Fatores associados à necessidade subjetiva de tratamento odontológico em idosos brasileiros

A transição demográfica pela qual o Brasil vem passando nos últimos anos produz como efeito um fenômeno mundialmente conhecido como envelhecimento populacional. Dessa forma, o objetivo deste estudo foi conhecer os fatores relacionados à necessidade de tratamento odontológico percebida por idosos brasileiros. Foi realizado um aprofundamento dos resultados encontrados no levantamento epidemiológico nacional de saúde bucal de 2003. O tamanho total da amostra foi de 5.349 indivíduos. Modelos de regressão de Poisson foram realizadas para identificar as variáveis individuais envolvidas na autopercepção de necessidade de tratamento odontológico. As variáveis associadas à necessidade subjetiva de tratamento odontológico foram diferentes para idosos edêntulos e não edêntulos. Estes achados são importantes para o planejamento da oferta de serviços de saúde bucal para a população, fornecendo uma estimativa sobre os principais problemas que estes indivíduos demandam e quantos necessitariam de atendimento.

Women's satisfaction with childbirth's experience in different models of care: a descriptive study

Com o objetivo de comparar a satisfação das mulheres com a experiência do parto em três modelos assistenciais, foi realizada pesquisa descritiva, com abordagem quantitativa, em dois hospitais públicos de São Paulo, um promovendo o modelo "Típico" e o outro com um centro de parto intra-hospitalar (modelo "CPNIH") e um peri-hospitalar (modelo "CPNPH"). A amostra foi constituída por 90 puérperas, 30 de cada modelo. A comparação entre os resultados referentes à satisfação das mulheres com o atendimento prestado pelos profissionais de saúde, com a qualidade da assistência e os motivos de satisfação e insatisfação, com a indicação ou recomendação dos serviços recebidos, com a sensação de segurança no processo e com as sugestões de melhorias, mostrou que o modelo CPHPH foi o melhor avaliado, vindo em seguida o CPNIH e por último o Típico. Conclui-se que o modelo peri-hospitalar de assistência ao parto deveria receber maior apoio do SUS, por se constituir em serviço em que as mulheres se mostram satisfeitas com a atenção recebida

Turbulence in collisionless plasmas: statistical analysis from numerical simulations with pressure anisotropy

In recent years, we have experienced increasing interest in the understanding of the physical properties of collisionless plasmas, mostly because of the large number of astrophysical environments (e. g. the intracluster medium (ICM)) containing magnetic fields that are strong enough to be coupled with the ionized gas and characterized by densities sufficiently low to prevent the pressure isotropization with respect to the magnetic line direction. Under these conditions, a new class of kinetic instabilities arises, such as firehose and mirror instabilities, which have been studied extensively in the literature. Their role in the turbulence evolution and cascade process in the presence of pressure anisotropy, however, is still unclear. In this work, we present the first statistical analysis of turbulence in collisionless plasmas using three-dimensional numerical simulations and solving double-isothermal magnetohydrodynamic equations with the Chew-Goldberger-Low laws closure (CGL-MHD). We study models with different initial conditions to account for the firehose and mirror instabilities and to obtain different turbulent regimes. We found that the CGL-MHD subsonic and supersonic turbulences show small differences compared to the MHD models in most cases. However, in the regimes of strong kinetic instabilities, the statistics, i.e. the probability distribution functions (PDFs) of density and velocity, are very different. In subsonic models, the instabilities cause an increase in the dispersion of density, while the dispersion of velocity is increased by a large factor in some cases. Moreover, the spectra of density and velocity show increased power at small scales explained by the high growth rate of the instabilities. Finally, we calculated the structure functions of velocity and density fluctuations in the local reference frame defined by the direction of magnetic lines. The results indicate that in some cases the instabilities significantly increase the anisotropy of fluctuations. These results, even though preliminary and restricted to very specific conditions, show that the physical properties of turbulence in collisionless plasmas, as those found in the ICM, may be very different from what has been largely believed.

The full Bayesian significance test for mixture models: results in gene expression clustering

Gene clustering is a useful exploratory technique to group together genes with similar expression levels under distinct cell cycle phases or distinct conditions. It helps the biologist to identify potentially meaningful relationships between genes. In this study, we propose a clustering method based on multivariate normal mixture models, where the number of clusters is predicted via sequential hypothesis tests: at each step, the method considers a mixture model of m components (m = 2 in the first step) and tests if in fact it should be m - 1. If the hypothesis is rejected, m is increased and a new test is carried out. The method continues (increasing m) until the hypothesis is accepted. The theoretical core of the method is the full Bayesian significance test, an intuitive Bayesian approach, which needs no model complexity penalization nor positive probabilities for sharp hypotheses. Numerical experiments were based on a cDNA microarray dataset consisting of expression levels of 205 genes belonging to four functional categories, for 10 distinct strains of Saccharomyces cerevisiae. To analyze the method's sensitivity to data dimension, we performed principal components analysis on the original dataset and predicted the number of classes using 2 to 10 principal components. Compared to Mclust (model-based clustering), our method shows more consistent results.

Exact time-dependent solutions for a self-regulating gene

The exact time-dependent solution for the stochastic equations governing the behavior of a binary self-regulating gene is presented. Using the generating function technique to rephrase the master equations in terms of partial differential equations, we show that the model is totally integrable and the analytical solutions are the celebrated confluent Heun functions. Self-regulation plays a major role in the control of gene expression, and it is remarkable that such a microscopic model is completely integrable in terms of well-known complex functions.

Functionalized adamantane: Building blocks for nanostructure self-assembly

We report first-principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boron and nitrogen functionalized molecules, aza-, tetra-aza-, bora-, and tetra-bora-adamantane, were found to be very stable in terms of energetics, consistent with available experimental data. Additionally, a hypothetical molecular crystal in a zincblende structure, involving the pair tetra-bora-adamantane and tetra-aza-adamantane, was investigated. This molecular crystal presented a direct and large electronic band gap and a bulk modulus of 20 GPa. The viability of using those functionalized molecules as fundamental building blocks for nanostructure self-assembly is discussed.