Validation of a New Duplex Real-Time Polymerase Chain Reaction for Chlamydia trachomatis DNA Detection in Ocular Swab Samples.

Trachoma is the world-leading infectious cause of preventable blindness and is caused by the bacteria Chlamydia trachomatis. In developing countries, diagnosis is usually based on clinical evaluation. Serological-based tests are cheaper than molecular-based ones, but the latter are more sensitive and specific. The present study developed a new duplex qPCR which concomitantly detects the C. trachomatis cryptic plasmid and the human 18S rRNA gene, with an LOD95% for C. trachomatis DNA of 13.04 genome equivalents per reaction. The new qPCR was tested using 50 samples from an endemic area and 12 from a non-endemic area that were previously characterized using direct immunofluorescence assay (DFA) and clinical evaluation. Among the 50 endemic samples, 3 were found to be positive by clinical evaluation (6%), 18 were found to be positive by DFA (36%), and 48 were found to be positive by qPCR (96%). Next, the new duplex qPCR was validated using 50 samples previously characterized by qPCR. Validation was carried out on a benchtop instrument (ABI7500) or on a portable point-of-care instrument (Q3-Plus), showing 95% specificity and 100% sensitivity. The ubiquitous presence of C. trachomatis DNA in samples from the endemic region confirms that constant monitoring is of paramount importance for the effective measurement of the elimination of trachoma. The newly developed duplex qPCR presented in this study, along with its validation in a portable qPCR system, constitutes important tools toward achieving this goal.

Performance of the first-trimester Fetal Medicine Foundation competing risks model for preeclampsia prediction: an external validation study in Brazil.

BACKGROUND: The current version of the Fetal Medicine Foundation competing risks model for preeclampsia prediction has not been previously validated in Brazil. OBJECTIVE: This study aimed (1) to validate the Fetal Medicine Foundation combined algorithm for the prediction of preterm preeclampsia in the Brazilian population and (2) to describe the accuracy and calibration of the Fetal Medicine Foundation algorithm when considering the prophylactic use of aspirin by clinical criteria. STUDY DESIGN: This was a cohort study, including consecutive singleton pregnancies undergoing preeclampsia screening at 11 to 14 weeks of gestation, examining maternal characteristics, medical history, and biophysical markers between October 2010 and December 2018 in a university hospital in Brazil. Risks were calculated using the 2018 version of the algorithm available on the Fetal Medicine Foundation website, and cases were classified as low or high risk using a cutoff of 1/100 to evaluate predictive performance. Expected and observed cases with preeclampsia according to the Fetal Medicine Foundation-estimated risk range (≥1 in 10; 1 in 11 to 1 in 50; 1 in 51 to 1 in 100; 1 in 101 to 1 in 150; and <1 in 150) were compared. After identifying high-risk pregnant women who used aspirin, the treatment effect of 62% reduction in preterm preeclampsia identified in the Combined Multimarker Screening and Randomized Patient Treatment with Aspirin for Evidence-Based Preeclampsia Prevention trial was used to evaluate the predictive performance adjusted for the effect of aspirin. The number of potentially unpreventable cases in the group without aspirin use was estimated. RESULTS: Among 2749 pregnancies, preterm preeclampsia occurred in 84 (3.1%). With a risk cutoff of 1/100, the screen-positive rate was 25.8%. The detection rate was 71.4%, with a false positive rate of 24.4%. The area under the curve was 0.818 (95% confidence interval, 0.773-0.863). In the risk range ≥1/10, there is an agreement between the number of expected cases and the number of observed cases, and in the other ranges, the predicted risk was lower than the observed rates. Accounting for the effect of aspirin resulted in an increase in detection rate and positive predictive values and a slight decrease in the false positive rate. With 27 cases of preterm preeclampsia in the high-risk group without aspirin use, we estimated that 16 of these cases of preterm preeclampsia would have been avoided if this group had received prophylaxis. CONCLUSION: In a high-prevalence setting, the Fetal Medicine Foundation algorithm can identify women who are more likely to develop preterm preeclampsia. Not accounting for the effect of aspirin underestimates the screening performance.

New insights into the interaction of emodin with lipid membranes.

Emodin is a natural anthraquinone derivative found in nature, widely known as an herbal medicine. Here, the partition, location, and interaction of emodin with lipid membranes of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) are experimentally investigated with different techniques. Our studies have considered the neutral form of emodin (EMH) and its anionic/deprotonated form (EM-), and their interaction with a more and less packed lipid membrane, DMPC at the gel and fluid phases, respectively. Though DSC results indicate that the two species, EMH and EM-, similarly disrupt the packing of DMPC bilayers, spin labels clearly show that EMH causes a stronger bilayer disruption, both in gel and fluid DMPC. Fluorescence spectroscopy shows that both EMH and EM- have a high affinity for DMPC: the binding of EM- to both gel and fluid DMPC bilayers was found to be quite similar, and similar to that of EMH to gel DMPC, Kp = (1.4 ± 0.3)x103. However, EMH was found to bind twice more strongly to fluid DMPC bilayers, Kp = (3.2 ± 0.3)x103. Spin labels and optical absorption spectroscopy indicate that emodin is located close to the lipid bilayer surface, and suggest that EM- is closer to the lipid/water interface than EMH, as expected. The present studies present a relevant contribution to the current understanding of the effect the two species of emodin, EMH and EM-, present on different microregions of an organism, as local pH values can vary significantly, can cause in a neutral lipid membrane, either more or less packed, liked gel and fluid DMPC, respectively, and could be extended to lipid domains of biological membranes.

High-fidelity simulation versus case-based discussion for training undergraduate medical students in pediatric emergencies: a quasi-experimental study.

OBJECTIVE: To evaluate the effect of high-fidelity simulation of pediatric emergencies compared to case-based discussion on the development of self-confidence, theoretical knowledge, clinical reasoning, communication, attitude, and leadership in undergraduate medical students. METHODS: 33 medical students were allocated to two teaching methods: high-fidelity simulation (HFS, n = 18) or case-based discussion (CBD, n = 15). Self-confidence and knowledge tests were applied before and after the interventions and the effect of HFS on both outcomes was estimated with mixed-effect models. An Objective Structured Clinical Examination activity was conducted after the interventions, while two independent raters used specific simulation checklists to assess clinical reasoning, communication, attitude, and leadership. The effect of HFS on these outcomes was estimated with linear and logistic regressions. The effect size was estimated with the Hedge's g. RESULTS: Both groups had an increase in self-confidence (HFS 59.1 × 93.6, p < 0.001; CDB 50.5 × 88.2, p < 0.001) and knowledge scores over time (HFS 45.1 × 63.2, p = 0.001; CDB 43.5 × 56.7, p-value < 0.01), but no difference was observed between groups (group*time effect in the mixed effect models adjusted for the student ranking) for both tests (p = 0.6565 and p = 0.3331, respectively). The simulation checklist scores of the HFS group were higher than those of the CBD group, with large effect sizes in all domains (Hedges g 1.15 to 2.20). CONCLUSION: HFS performed better than CBD in developing clinical reasoning, communication, attitude, and leadership in undergraduate medical students in pediatric emergency care, but no significant difference was observed in self-confidence and theoretical knowledge.

Exclusive breastfeeding and length of hospital stay in premature infants at a Brazilian reference center for kangaroo mother care.

OBJECTIVE: To evaluate exclusive breastfeeding at discharge and hospital length-of-stay in preterm infants undergoing or not the Kangaroo-Mother Care Method (KMC). METHODS: A retrospective cohort study was conducted including preterm infants < 1800 g admitted to the neonatal unit of a KMC reference center. The infants were grouped into the KMC group and the non-KMC group. Multiple logistic and Poisson regressions were performed to evaluate the association between the KMC and two outcomes, exclusive breastfeeding at discharge, and hospital length-of-stay, adjusted for potential confounders. RESULTS: 115 mother-infant dyads were included, 78 in the KMC group and 37 in the non-KMC group. In the bivariate analysis, the KMC group had a lower prevalence of maternal adverse conditions (6% vs. 32%, p < 0.001), a higher number of prenatal visits (median 6 vs. 3.5, p < 0.001), higher gestational ages (median 32 vs. 31 weeks, p < 0.05), higher birth weights (median 1530 vs. 1365 g, p < 0.01), a lower prevalence of necrotizing enterocolitis (3.8% vs. 16.2%, p < 0.05), parenteral nutrition (50% vs. 73%, p < 0.05), and deep vascular access (49.7% vs. 78.4%, p < 0.01), a higher prevalence of exclusive breastfeeding (65% vs. 8%, p < 0.001) and a shorter length of hospital stay (median 28 vs. 42 days, p < 0.001). In the multiple regression analysis, the KMC group was 23 times more likely to be exclusively breastfed at discharge (OR = 23.1; 95% CI = 4,85-109,93) and had a 19% reduction in the hospital length-of-stay (IDR = 0.81; 95% CI = 0.76-0.86) compared to the non-KMC group. CONCLUSIONS: The KMC is associated with better short-term neonatal outcomes and should be encouraged in all Brazilian maternity hospitals.

Role of the Solvent and Intramolecular Hydrogen Bonds in the Antioxidative Mechanism of Prenylisoflavone from Leaves of Vatairea guianensis.

This work discusses the electron structure, antioxidative properties, and solvent contribution of two new antioxidant molecules discovered, named S10 and S11, extracted from a medicinal plant called Vatairea guianensis, found in the Amazon rain-forest. To gain a better understanding, a study using density functional theory coupled with the polarizable-continuum model and the standard 6-311++G(d,p) basis set was conducted. The results indicate that S10 has a higher antioxidant potential than S11, confirming the experimental expectations. In the gas phase, the hydrogen atom transfer route dominates the hydrogen scavenging procedure. However, in the water solvents, the antioxidant mechanism prefers the sequential proton loss electron transfer mechanism. Furthermore, the solvent plays a fundamental role in the antioxidant mechanism. The formation of an intramolecular OH···OCH3 hydrogen bond is crucial for accurately describing the hydrogen scavenging phenomenon, better aligning with the experimental data. The results suggest that the two isoflavones investigated are promising for the pharmacologic and food industries.

Shift in hospital opioid use during the COVID-19 pandemic in Brazil: a time-series analysis of one million prescriptions.

The pronounced change in the profile of hospitalized patients during COVID-19 and the severe respiratory component of this disease, with a great need for mechanical ventilation, led to changes in the consumption pattern of some medicines and supplies. This time-series study analyzed the in-hospital consumption of opioids during the COVID-19 pandemic in 24 Brazilian hospitals compared to the pre-pandemic period. Data included 711,883 adult patients who had opioids prescribed. In 2020, the mean consumption was significantly higher compared to 2019 for parenteral fentanyl, enteral methadone, and parenteral methadone. It was significantly lower for parenteral morphine parenteral sufentanil, and parenteral tramadol. For remifentanil, it did not differ. The number of patients in 2020 was lower but the mean consumption was higher for fentanyl, parenteral methadone, and remifentanil. It was lower for enteral methadone and parenteral sufentanil. The consumption of parenteral morphine and parenteral tramadol was stable. There was a relevant increase in hospital consumption of some potent opioids during the COVID-19 pandemic in Brazil. These results reinforce the concern about epidemiological surveillance of opioid use after periods of increased hospital use since in-hospital consumption can be the gateway to the misuse or other than the prescribed use of opioids after discharge.

Validity of the Brazilian pediatric triage system CLARIPED at a secondary level of emergency care

Abstract Objective To evaluate the validity of the triage system CLARIPED in a pediatric population in the city of São Paulo, Brazil. Methods Prospective, observational study in a secondary-level pediatric emergency service from Sep-2018 to Ago-2019. A convenience sample of all patients aged 0-18 years triaged by the computerized CLARIPED system was selected. Associations between urgency levels and patient outcomes were analyzed to assess construct validity. Sensitivity, specificity, and positive and negative predictive values (PPV and NPV) to identify the most urgent patients were estimated, as well as under-triage and over-triage rates. Results The distribution of 24,338 visits was: RED 0.02%, ORANGE 0.9%, YELLOW 23.5%, GREEN 47.9%, and BLUE 27.7% (highest to the lowest level of urgency). The frequency of the following outcomes increased with increasing urgency: hospital admission (0.0%, 0.02%, 0.1%, 7.1% and 20%); stay in ED observation room (1.9%, 2,4%, 4.8%, 24.1%, 60%); use of ≥ 2 diagnostic/therapeutic resources (2.3%, 3.0%, 5.9%, 28.8%, 40%); ED length of stay (12, 12, 15, 99.5, 362 min). The most urgent patients (RED, ORANGE, and YELLOW) exhibited higher chances of using ≥ 2 resources (OR 2.55; 95%CI: 2.23-2.92) or of being hospitalized (OR 23.9; 95%CI: 7.17-79.62), compared to the least urgent (GREEN and BLUE). The sensitivity to identify urgency was 0.88 (95%CI: 0.70-0.98); specificity, 0.76 (95%CI: 0.75-0.76); NPV, 0.99 (95%CI: 0.99-1.00); overtriage rate, 23.0%, and undertriage, 11.5%. Conclusion This study corroborates the validity and safety of CLARIPED, demonstrating significant correlations with clinical outcomes, good sensitivity, and low undertriage rate in a secondary-level Brazilian pediatric emergency service.

Gait analysis of leprosy patients with foot drop using principal component analysis.

BACKGROUND: Peripheral nerve injury caused by leprosy can lead to foot drop, resulting in an altered gait pattern that has not been previously described using 3D gait analysis. METHODS: Gait kinematics and dynamics were analyzed in 12 patients with unilateral foot drop caused by leprosy and in 15 healthy controls. Biomechanical data from patients' affected and unaffected limbs were compared with controls using inferential statistics and a standard distance, based on principal components analysis (PCA). FINDINGS: Patients walked slower than controls (0.8 ± 0.2 vs. 1.1 ± 0.2 m/s, p = 0.003), with a reduced stance and increased swing percentage. The affected limb increased (p < 0.05) plantar flexion at the initial contact (-16.8o ± 8.3), terminal stance (-29.1o ± 11.5), and swing (-12.4o ± 6.2) in the affected limb compared to unaffected (-6.6o ± 10.3; -14.6o ± 11.6; 2.4o ± 7.6) and controls (-5.4o ± 2.5; -18.8o ± 5.8; -1.4o ± 3.9). Increased pelvic tilt and knee adduction/abduction range, with lower hip adduction, were observed. The second peak of ground reaction force (98.6 ± 5.2 %BW), ankle torque (0.99 ± 0.33 Nm/kg), and net ankle work in stance (-0.03 ± 5.4 J/Kg) decreased in the affected limb compared to controls (104.1 ± 5.5 %BW; 1.24 ± 0.4 Nm/kg; -4.58 ± 5.19 J/kg; p < 0.05). There were decreasing multivariate standard distances in the affected limb compared with the unaffected and controls. PCA loading factors highlighted the major differences between groups. INTERPRETATION: Leprosy patients with foot drop presented altered gait patterns in affected and unaffected limbs. There were remarkable differences in ankle kinematics and dynamics. Rehabilitation devices, such as ankle foot orthosis or tendon transfer surgeries to increase ankle dorsiflexion, could benefit these patients and reduce deviations from normal gait.

The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules.

The solute polarization due to solvent is a an electrostatic quantum effect that impacts diverse molecular properties, including the nonlinear optical response of a material. An iterative procedure that allows updating the solute charge distribution in the presence of the solvent is combined with a sequential Monte Carlo/Quantum Mechanics methodology and Density Functional Theory methods to evaluate the nonlinear optical (NLO) response using the hyper Rayleigh scattering (HRS) of a series of chromones recently identified in Chamaecrista diphylla, an herbaceous plant abundant throughout the Americas and used in folk medicine. From this study, it is determined that from gas to solvent environment, the systems acquire low refractive index (n) and an improvement of the first hyperpolarizability (ßHRS ), signaling potential NLO uses. It is shown that the octupolar contributions (ßJ=3 ) superate the dipolar ones (ßJ=1 ) and dominate the second-order optical response in both gas and liquid phases, which indicate nontrivial optical materials. Moreover, the solvent environment and structural changes in the periphery can tune significantly the dipolar/octupolar balance, showing a key to control the decoupling between these contributions.

The Importance of the Density Functional Theory Exchange-Correlation Hartree-Fock Term in Magnetic Resonance: Application to an Aqueous Environment.

Within the framework of Density Functional Theory (DFT), the relevance of the term Hartree-Fock exchange (HFE) for a variety of molecular properties is a critical point. For this reason, we spend efforts to understand these relationships in nuclear magnetic resonance (NMR) parameters in a water solvent. This work takes advantage of the appropriate aug-cc-pVTZ-J basis set and the Minnesota family of DFT methods, which consider different portions of HFE contributions. With regard to solvent participation, the results are based on a sequential Monte Carlo/Quantum Mechanics procedure, which builds the structures of the liquid under realistic thermodynamic conditions. Compared to the accurate results of second-order polarization propagator approximation (SOPPA) and experimental data, all NMR parameters show a huge dependence on the size of the HFE contribution. For instance, the inclusion of this term in 1JOH and 2JHH indirect spin-spin couplings does vary with 49.661 and 25.459 Hz, respectively. The M06-HF method accounts for 100% of HFE and better matches the σO and σH shielding constants. On the other hand, 1JOH and 2JHH demand a medium contribution (54% of HFE), the best description being associated with the M06-2X method. Thus, the dependence varies regarding the phenomenology of the property in focus and the order for independent treatments. For elements that participate in hydrogen bonds simultaneously as donor and acceptor actors, the results indicate that explicit solvent molecules must be considered in the quantum mechanical calculations for better modeling of paramagnetic shielding constants.

Risk of adverse outcomes in offspring with RT-PCR confirmed prenatal Zika virus exposure: An individual participant data meta-analysis of 13 cohorts in the Zika Brazilian Cohorts Consortium.

Background: Knowledge regarding the risks associated with Zika virus (ZIKV) infections in pregnancy has relied on individual studies with relatively small sample sizes and variable risk estimates of adverse outcomes, or on surveillance or routinely collected data. Using data from the Zika Brazilian Cohorts Consortium, this study aims, to estimate the risk of adverse outcomes among offspring of women with RT-PCR-confirmed ZIKV infection during pregnancy and to explore heterogeneity between studies. Methods: We performed an individual participant data meta-analysis of the offspring of 1548 pregnant women from 13 studies, using one and two-stage meta-analyses to estimate the absolute risks. Findings: Of the 1548 ZIKV-exposed pregnancies, the risk of miscarriage was 0.9%, while the risk of stillbirth was 0.3%. Among the pregnancies with liveborn children, the risk of prematurity was 10,5%, the risk of low birth weight was 7.7, and the risk of small for gestational age (SGA) was 16.2%. For other abnormalities, the absolute risks were: 2.6% for microcephaly at birth or first evaluation, 4.0% for microcephaly at any time during follow-up, 7.9% for neuroimaging abnormalities, 18.7% for functional neurological abnormalities, 4.0% for ophthalmic abnormalities, 6.4% for auditory abnormalities, 0.6% for arthrogryposis, and 1.5% for dysphagia. This risk was similar in all sites studied and in different socioeconomic conditions, indicating that there are not likely to be other factors modifying this association. Interpretation: This study based on prospectively collected data generates the most robust evidence to date on the risks of congenital ZIKV infections over the early life course. Overall, approximately one-third of liveborn children with prenatal ZIKV exposure presented with at least one abnormality compatible with congenital infection, while the risk to present with at least two abnormalities in combination was less than 1.0%.

Mental Health and Emotional Disorders During the COVID-19 Pandemics: Prevalence and Extent in PICU Staff.

OBJECTIVES: To assess the prevalence of burnout, anxiety and depression symptoms, and posttraumatic stress disorder (PTSD) in PICU workers in Brazil during the first peak of the COVID-19 pandemic. To compare the results of subgroups stratified by age, gender, professional category, health system, and previous mental health disorders. DESIGN: Multicenter, cross-sectional study using an electronic survey. SETTING: Twenty-nine public and private Brazilian PICUs. SUBJECTS: Multidisciplinary PICU workers. INTERVENTIONS: None. MEASUREMENTS AND MAIN RESULTS: Self-reported questionnaires were used to measure burnout (Maslach Burnout Inventory), anxiety and depression (Hospital Anxiety and Depression Scale), and PTSD (Posttraumatic Stress Disorder Checklist for Diagnostic and Statistical Manual of Mental Disorders, Fifth Edition [PCL-5]) in 1,084 respondents. Subjects were mainly young (37.1 ± 8.4 yr old) and females (85%), with a median workload of 50 hours per week. The prevalence of anxiety and depression was 33% and 19%, respectively, whereas PTSD was 13%. The overall median burnout scores were high in the emotional exhaustion and personal accomplishment dimensions (16 [interquartile range (IQR), 8-24] and 40 [IQR, 33-44], respectively) whereas low in the depersonalization one (2 [IQR, 0-5]), suggesting a profile of overextended professionals, with a burnout prevalence of 24%. Professionals reporting prior mental health disorders had higher prevalence of burnout (30% vs 22%; p = 0.02), anxiety (51% vs 29%; p < 0.001), and depression symptoms (32.5% vs 15%; p < 0.001), with superior PCL-5 scores for PTSD ( p < 0.001). Public hospital workers presented more burnout (29% vs 18.6%, p < 0.001) and more PTSD levels (14.8% vs 10%, p = 0.03). Younger professionals were also more burned out ( p < 0.05 in all three dimensions). CONCLUSIONS: The prevalence of mental health disorders in Brazilian PICU workers during the first 2020 peak of COVID-19 was as high as those described in adult ICU workers. Some subgroups, particularly those reporting previous mental disorders and younger professionals, should receive special attention to prevent future crises.

Validity of the Brazilian pediatric triage system CLARIPED at a secondary level of emergency care.

OBJECTIVE: To evaluate the validity of the triage system CLARIPED in a pediatric population in the city of São Paulo, Brazil. METHODS: Prospective, observational study in a secondary-level pediatric emergency service from Sep-2018 to Ago-2019. A convenience sample of all patients aged 0-18 years triaged by the computerized CLARIPED system was selected. Associations between urgency levels and patient outcomes were analyzed to assess construct validity. Sensitivity, specificity, and positive and negative predictive values (PPV and NPV) to identify the most urgent patients were estimated, as well as under-triage and over-triage rates. RESULTS: The distribution of 24,338 visits was: RED 0.02%, ORANGE 0.9%, YELLOW 23.5%, GREEN 47.9%, and BLUE 27.7% (highest to the lowest level of urgency). The frequency of the following outcomes increased with increasing urgency: hospital admission (0.0%, 0.02%, 0.1%, 7.1% and 20%); stay in ED observation room (1.9%, 2,4%, 4.8%, 24.1%, 60%); use of ≥ 2 diagnostic/therapeutic resources (2.3%, 3.0%, 5.9%, 28.8%, 40%); ED length of stay (12, 12, 15, 99.5, 362 min). The most urgent patients (RED, ORANGE, and YELLOW) exhibited higher chances of using ≥ 2 resources (OR 2.55; 95%CI: 2.23-2.92) or of being hospitalized (OR 23.9; 95%CI: 7.17-79.62), compared to the least urgent (GREEN and BLUE). The sensitivity to identify urgency was 0.88 (95%CI: 0.70-0.98); specificity, 0.76 (95%CI: 0.75-0.76); NPV, 0.99 (95%CI: 0.99-1.00); overtriage rate, 23.0%, and undertriage, 11.5%. CONCLUSION: This study corroborates the validity and safety of CLARIPED, demonstrating significant correlations with clinical outcomes, good sensitivity, and low undertriage rate in a secondary-level Brazilian pediatric emergency service.

Spectroscopic characterization of different protonation/deprotonation states of Barbaloin in aqueous solution.

Barbaloin (10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthraquinone: aloin A), present in Aloe species, is widely used in food, cosmetic and pharmaceutical industries. Here we characterize its optical absorption and emission spectra in aqueous solution at different pH values. Through pH titration, using both absorption and fluorescence spectroscopy, two pKa values for Barbaloin were determined: pKa1=9.6±0.6 and pKa2=12.6±0.8. These acidity constants were found to be higher than those found for Emodin, a similar molecule which lacks the sugar moiety present in Barbaloin. Performing quantum mechanical calculations for non-ionized, singly, doubly, and triply deprotonated forms of Barbaloin in vacuum and in water, we assigned the positions of the site for the first and third deprotonation in the anthraquinone group, and the second deprotonation in the glucose group. The instability of Barbaloin in high pH solutions is discussed here, and the optical absorption and fluorescence spectra due to products resulted from Barbaloin degradation at high pH is well separated from the Barbaloin original spectra. Biological fluids have specific pH values to maintain homeostasis, hence determining the pKa of Barbaloin is important to evaluate the mechanism of action of this drug in different parts of an organism as well as to predict pharmacological relevant parameters, such as absorption, distribution, metabolism, and excretion.

CORRELATION BETWEEN QUALITY OF LIFE AND THE CLINICAL RESULTS OF PATIENTS WITH LEPROSY WITH DROP FOOT AFTER TENDON TRANSFER.

Objective: To evaluate the functional results of surgically correcting drop foot in patients with leprosy and compare their SALSA, Social Participation, and AOFAS score. Methods: Overall, 22 patients were subjected to posterior tibial tendon transfer via the subcutaneous route to the foot dorsum with an average follow-up of 56 months (min 12, max 70). In our sample, 15 of the enrolled patients were men and seven, women, aged between 20 and 73 years old who were operated on from January 2014 to December 2017. The Pearson's correlation test (r) was used to measure the correlation among those scales. A p < 0.05 was considered significant between the pre- and pos-operative AOFAS scale scores. Results: Pre-operative average AOFAS score was 59.6 (min 35, max 74) and 77.2 postoperative (min 36, max 97) (p < 0.0001), postoperative Salsa and Social Participation scale, 30.6 and 22.5, respectively. Statistical analysis suggests a strong positive correlation between AOFAS and Salsa scales (r = -0.83) and AOFAS and social participation (r = -0.78). Average dorsiflexion was 5.4 degrees. Conclusion: The surgical correction of drop foot positively affects the quality of life and social participation of patients with leprosy. Level of Evidence III, Retrospective Study.

Objetivo: Avaliar o resultado funcional da cirurgia de correção de pé caído em pacientes hansênicos e comparar as escalas Screening of Activity Limitation and Safety Awareness (SALSA) e de Participação social pós-operatórias com o escore da American Orthopaedic Foot and Ankle Society (AOFAS). Métodos: Avaliamos 22 pacientes submetidos à transposição do tibial posterior para o dorso do pé com mínimo de seguimento de 12 e máximo de 131 meses operados entre janeiro de 2013 e dezembro de 2017. Utilizamos o coeficiente de Pearson (r) para medir o grau de correlação entre as escalas funcionais e consideramos o valor de p < 0,05 na análise dos valores pré e pós-operatórios da AOFAS. Resultados: A média da AOFAS foi de 59,6 no pré-op (mín 35, máx 74) e 77,2 no pós-op (mín 36, máx 97) (p < 0,0001) e das escalas SALSA e participação social de 30,6 e 22,5 no pós-operatório. A análise estatística demonstrou correlação positiva forte (r = −0,83) com as escalas SALSA e de participação social (r = −0,78) quando comparadas ao AOFAS. O grau de dorsiflexão atingido foi de 5,4 graus em média. Linha de pesquisa: Evidência clínica e organizacional, modelos assistenciais, educacionais e avaliação de qualidade em APS - Pós-graduação em Clínica Médica da Faculdade de Medicina da UFRJ. Conclusão: A melhora da função através da correção cirúrgica do pé caído possui correlação direta na melhora da qualidade de vida dos pacientes portadores de hanseníase. Nível de Evidência III, Estudo Retrospectivo.

Clinical features, electroencephalogram, and biomarkers in pediatric sepsis-associated encephalopathy.

To date, no specific diagnostic criteria for sepsis-associated encephalopathy (SAE) have been established. We studied 33 pediatric patients with sepsis prospectively and evaluated the level of consciousness, the presence of delirium, electroencephalographic (EEG) findings, and plasma levels of neuron-specific enolase and S100-calcium-binding protein-B. A presumptive diagnosis of SAE was primarily considered in the presence of a decreased level of consciousness and/or delirium (clinical criteria), but specific EEG abnormalities were also considered (EEG criteria). The time course of the biomarkers was compared between groups with and without clinical or EEG criteria. The Functional Status Scale (FSS) was assessed at admission, discharge, and 3-6 months post-discharge. Clinical criteria were identified in 75.8% of patients, EEG criteria in 26.9%, both in 23.1%, and none in 23.1%. Biomarkers did not differ between groups. Three patients had an abnormal FSS at discharge, but no one on follow-up. A definitive diagnostic pattern for SAE remained unclear. Clinical criteria should be the basis for diagnosis, but sedation may be a significant confounder, also affecting EEG interpretation. The role of biomarkers requires a better definition. The diagnosis of SAE in pediatric patients remains a major challenge. New consensual diagnostic definitions and mainly prognostic studies are needed.

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections.

An experimental and theoretical study based on DFT/TD-DFT approximations is presented to understand the nature of electronic excitations, reactivity, and nonlinear optical (NLO) properties of reactive orange 16 dye (RO16), an azo chromophore widely used in textile and pharmacological industries. The results show that the solvent has a considerable influence on the electronic properties of the material. According to experimental results, the absorption spectrum is formed by four intense transitions, which have been identified as [Formula: see text] states using TD-DFT calculations. However, the TD-DFT results reveal a weak [Formula: see text] in the low-lying spectral region. Continuum models of solvation indicate that these states suffer from bathochromic (ca. 15 nm) and hypsochromic shifts (ca. 4 nm), respectively. However, the expected blue shift for the absorption [Formula: see text] is only described using long-range or dispersion-corrected DFT methods. RO16 is classified as a strong electrophilic system, with electrophilicity ω > 1.5 eV. Concerning the nucleophilicity parameter (N), from vacuum to solvent, the environment is active and changes the nucleophilic status from strong to moderate nucleophile (2.0 ≤ N ≤ 3.0 eV). The results also suggest that all electrical constants are strongly dependent on long-range and Hartree-Fock exchange contributions, and the absence of these interactions gives results far from reality. In particular, the results for the NLO response show that the chromophore presents a potential application in this field with a low refractive index and first hyperpolarizability ca. 214 times bigger than the value usually reported for urea (ß = 0.34 × 10- 30 esu), which is a standard NLO material. Concerning the solvent effects, the results indicate that the polarizability increases [Formula: see text] esu from gas to solvent while the first hyperpolarizability is calculated as [Formula: see text] esu, ca. 180%, regarding the vacuum. The results suggest RO16 is a potential compound in NLO applications. Graphical Abstract The frontier molecular orbitals, and the inverse relation between the energy-gap (Egap) and the first hyperpolarizability (ß).