Design of a new molecularly imprinted polymer selective for hydrochlorothiazide based on theoretical predictions using gibbs free energy

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)A molecularly imprinted polymer (MIP) for the diuretic drug hydrochlorothiazide (HCTZ) based on theoretical predictions was developed. Molecular modeling calculations were performed to study the intermolecular interactions in the pre-polymerization mixture and to select a suitable functional monomer and a porogenic solvent for the synthesis of the MIP. To confirm the results of the theoretical predictions, three MIPs were synthesized and evaluated using the equilibrium batch rebinding method. A water-compatible MIP was prepared using HCTZ as the template and acrylamide as the functional monomer (FM) with ethylene glycol dimethacrylate as the cross-linker and tetrahydrofuran as the porogen. An imprinting factor of 8.24 was obtained. The polymer was characterized by Fourier transform infrared (FTIR), solid-state nuclear magnetic resonance, scanning electron microscopy, thermogravimetric analysis and nitrogen sorption porosimetry. In addition to HCTZ, six structurally related compounds were tested to evaluate the selectivity of the HCTZ-MIP, and cross-selectivity of the MIP was verified.A molecularly imprinted polymer (MIP) for the diuretic drug hydrochlorothiazide (HCTZ) based on theoretical predictions was developed. Molecular modeling calculations were performed to study the intermolecular interactions in the pre-polymerization mixtur271223002311FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)2007/02306-9141618/2010-8The authors gratefully acknowledge financial support from CNPq (141618/2010-8), FAPESP (2007/02306-9) and FAEPEX-UNICAM

Improving the room-temperature ferromagnetism in ZnO and low-doped ZnO:Ag films using GLAD sputtering

ZnO and doped ZnO films with non-ferromagnetic metal have been widely used as biosensor elements. In these studies, the electrochemical measurements are explored, though the electrical impedance of the system. In this sense, the ferromagnetic properties of the material can be used for multifunctionalization of the sensor element using external magnetic fields during the measurements. Within this context, we investigate the room-temperature ferromagnetism in pure ZnO and Ag-doped ZnO films presenting zigzag-like columnar geometry. Specifically, we focus on the films’ structural and quasi-static magnetic properties and disclose that they evolve with the doping of low-Ag concentrations and the columnar geometry employed during the deposition. The magnetic characterization reveals ferromagnetic behavior at room temperature for all studied samples, including the pure ZnO one. By considering computational simulations, we address the origin of ferromagnetism in ZnO and Ag-doped ZnO and interpret our results in terms of the Zn vacancy dynamics, its substitution by an Ag atom in the site, and the influence of the columnar geometry on the magnetic properties of the films. Our findings bring to light an exciting way to induce/explore the room-temperature ferromagnetism of a non-ferromagnetic metal-doped semiconductor as a promising candidate for biosensor applications.This works was partially supported by the Brazilian agencies CNPq and CAPES. Furthermore, this work was also supported by the Portuguese Foundation for Science and Technology (FCT) in the framework of the Strategic Funding UID/FIS/04650/2019 and project PTDC/BTMMAT/28237/2017. A. Ferreira thanks FCT for the contract under the Stimulus of Scientific Employment (CTTI-31/18–CF (2) junior researcher contract). RMT thanks the Center for Computational Engineering & Sciences (CCES) at Unicamp for financial support through the FAPESP/CEPID Grant 2013/08293-7. LDM would also like to thank the support of the High-Performance Computing Center at UFRN (NPAD/UFRN). The work reported in this paper was supported by On-Surf Mobilizar Competencias Tecnologicas em Engenharia de Superficies, Project POCI-01-0247-FEDER-024521

Previsão em curto prazo de índice de claridade utilizando redes neurais e variáveis sazonais

Este trabajo busca contribuir a la predicción de la radiación solar horaria en horizontes de hasta 12 horas adelante. Para ello, han sido empleadas Redes Neuronales (ANNs) del tipo Perceptron Multicapa. A su vez, dichas redes han empleado, como variables regresoras, datos horarios de Índice de Claridad (Kt) y variables determinísticas estacionales con el propósito de mejorar la comprensión en cuanto a las características de estacionalidad diaria y anual de la serie de Kt para un emplazamiento en Petrolina-PE-Brasil. El objetivo es comparar los resultados logrados con el empleo de dichas variables estacionales (que, entre otros aspectos, tienen características de variables difusas - fuzzy variables) con aquellos logrados por otros modelos reportados por diferentes autores como las mismas ANNs sin las variables estacionales, los Modelos Autoregresivos y la Persistencia. El error (nRMSD) del modelo final ha variado entre 17,8% y 25,7% para horizontes de predicción desde 1 hasta 12 horas adelante. Las ANNs han superado el desempeño de la Persistencia y del Modelo Autoregresivo. Se ha demostrado que el empleo de las variables estacionales ha mejorado las predicciones de Kt realizadas por las ANNs.This work aims to improve solar radiation forecast for horizons up to 12 hours ahead. In this sense, Neural Networks (ANN) of Multilayer Perceptron type were proposed, using as regressive variables, hourly clearness index (Kt) and seasonal deterministic variables, with the purpose of enhancing the understanding on the characteristics of daily and annual seasonal of Kt series for the city of Petrolina-PE-Brazil. The objective is to compare the results obtained with the use of such seasonal variables (which, among other aspects, have characteristics of fuzzy variables) with results of other models reported in the literature, such as ANNs without the use of seasonal variables, the Auto-Regressive Model and Persistence. The error (nRMSD) associated with the final model differs from 17.8% to 25.7% for horizons from 1 to 12 hours ahead. Neural networks surpassed the Persistence and the Autoregressive Model. It was proved that the use of the seasonal variables improved the results of Kt predictions using ANNs.Asociación Argentina de Energías Renovables y Medio Ambiente (ASADES

Does Quantitative Left Ventricular Regional Wall Motion Change after Fibrous Tissue Resection in Endomyocardial Fibrosis?

OBJECTIVES: We compared left ventricular regional wall motion, the global left ventricular ejection fraction, and the New York Heart Association functional class pre- and postoperatively. INTRODUCTION: Endomyocardial fibrosis is characterized by fibrous tissue deposition in the endomyocardium of the apex and/or inflow tract of one or both ventricles. Although left ventricular global systolic function is preserved, patients exhibit wall motion abnormalities in the apical and inferoapical regions. Fibrous tissue resection in New York Heart Association FC III and IV endomyocardial fibrosis patients has been shown to decrease morbidity and mortality. METHODS: We prospectively studied 30 patients (20 female, 30&plusmn;10 years) before and 5&plusmn;8 months after surgery. The left ventricular ejection fraction was determined using the area-length method. Regional left ventricular motion was measured by the centerline method. Five left ventricular segments were analyzed pre- and postoperatively. Abnormality was expressed in units of standard deviation from the mean motion in a normal reference population. RESULTS: Left ventricular wall motion in the five regions did not differ between pre- and postoperative measurements. Additionally, the left ventricular ejection fraction did not change after surgery (0.45&plusmn;0.13% x 0.43&plusmn;0.12% pre- and postoperatively, respectively). The New York Heart Association functional class improved to class I in 40% and class II in 43% of patients postoperatively (p<0.05). CONCLUSIONS: Although endomyocardial fibrosis patients have improved clinical symptoms after surgery, the global left ventricular ejection fraction and regional wall motion in these patients do not change. This finding suggests that other explanations, such as improvements in diastolic function, may be operational

Procedimento objetivo para a garantia de qualidade de dados de radiação solar

Se propone un procedimiento objetivo para la garantía de calidad de los datos de irradiancia solar disponibles. El trabajo establece la unión de procedimientos ya difundidos en la literatura (filtros físicos y estadísticos) - juntamente con algunos ajustes propuestos - y la utilización de procedimientos inéditos (e.g. box whiskers o diagramas de caja) en lo que se refiere a la garantía de calidad de datos solarimétricos. Para la obtención de los resultados, fue aplicado el procedimiento a datos de la red SONDA, en las estaciones Petrolina - PE y Brasilia-DF. Las dos series temporales tuvieron menos de 10% de datos rechazados de irradiancia solar en sus componentes global, directa y difusa.In order to enable the use of reliable data, it is proposed an objective procedure for the quality assurance of solar radiation data. This work establishes the union of already diffused procedures in the literature (physical and statistical tests) – along with some adjustments – and the use of unpublished procedures in the quality assurance of solar radiation data (e.g. box whiskers). To obtain the results, the procedure was applied on data from the SONDA network, in stations located at Petrolina – PE and Brasília – DF, both at Brazil. All the time series had less than 10% of rejected solar radiation data.Asociación Argentina de Energías Renovables y Medio Ambiente (ASADES

Previsão em curto prazo de índice de claridade utilizando redes neurais e variáveis sazonais

Este trabajo busca contribuir a la predicción de la radiación solar horaria en horizontes de hasta 12 horas adelante. Para ello, han sido empleadas Redes Neuronales (ANNs) del tipo Perceptron Multicapa. A su vez, dichas redes han empleado, como variables regresoras, datos horarios de Índice de Claridad (Kt) y variables determinísticas estacionales con el propósito de mejorar la comprensión en cuanto a las características de estacionalidad diaria y anual de la serie de Kt para un emplazamiento en Petrolina-PE-Brasil. El objetivo es comparar los resultados logrados con el empleo de dichas variables estacionales (que, entre otros aspectos, tienen características de variables difusas - fuzzy variables) con aquellos logrados por otros modelos reportados por diferentes autores como las mismas ANNs sin las variables estacionales, los Modelos Autoregresivos y la Persistencia. El error (nRMSD) del modelo final ha variado entre 17,8% y 25,7% para horizontes de predicción desde 1 hasta 12 horas adelante. Las ANNs han superado el desempeño de la Persistencia y del Modelo Autoregresivo. Se ha demostrado que el empleo de las variables estacionales ha mejorado las predicciones de Kt realizadas por las ANNs.This work aims to improve solar radiation forecast for horizons up to 12 hours ahead. In this sense, Neural Networks (ANN) of Multilayer Perceptron type were proposed, using as regressive variables, hourly clearness index (Kt) and seasonal deterministic variables, with the purpose of enhancing the understanding on the characteristics of daily and annual seasonal of Kt series for the city of Petrolina-PE-Brazil. The objective is to compare the results obtained with the use of such seasonal variables (which, among other aspects, have characteristics of fuzzy variables) with results of other models reported in the literature, such as ANNs without the use of seasonal variables, the Auto-Regressive Model and Persistence. The error (nRMSD) associated with the final model differs from 17.8% to 25.7% for horizons from 1 to 12 hours ahead. Neural networks surpassed the Persistence and the Autoregressive Model. It was proved that the use of the seasonal variables improved the results of Kt predictions using ANNs.Asociación Argentina de Energías Renovables y Medio Ambiente (ASADES

Procedimento objetivo para a garantia de qualidade de dados de radiação solar

Se propone un procedimiento objetivo para la garantía de calidad de los datos de irradiancia solar disponibles. El trabajo establece la unión de procedimientos ya difundidos en la literatura (filtros físicos y estadísticos) - juntamente con algunos ajustes propuestos - y la utilización de procedimientos inéditos (e.g. box whiskers o diagramas de caja) en lo que se refiere a la garantía de calidad de datos solarimétricos. Para la obtención de los resultados, fue aplicado el procedimiento a datos de la red SONDA, en las estaciones Petrolina - PE y Brasilia-DF. Las dos series temporales tuvieron menos de 10% de datos rechazados de irradiancia solar en sus componentes global, directa y difusa.In order to enable the use of reliable data, it is proposed an objective procedure for the quality assurance of solar radiation data. This work establishes the union of already diffused procedures in the literature (physical and statistical tests) – along with some adjustments – and the use of unpublished procedures in the quality assurance of solar radiation data (e.g. box whiskers). To obtain the results, the procedure was applied on data from the SONDA network, in stations located at Petrolina – PE and Brasília – DF, both at Brazil. All the time series had less than 10% of rejected solar radiation data.Asociación Argentina de Energías Renovables y Medio Ambiente (ASADES

Development of technologies to support the diagnosis of infectious diseases and cancer to support the primary health care

54/2017). Publisher Copyright: © 2022, The Author(s).Purpose: Primary Health Care (PHC) is the coordinator of health care in Brazil and needs to be strengthened in the diagnostic field to increase health care quality. Aiming to improve the diagnostic tools currently available in PHC, this work describes the process of development and validation of two point-of-care biomedical devices for screening patients with syphilis or different kinds of cancer. Methods: The development of these devices followed nine stages of action based on the requirements established by the Ministry of Health. During development, both systems followed the stages of circuit planning, software simulation to verify the components used, cost assessment for the acquisition of features, simulation in contact matrix, development of the embedded system, and planning of the printed circuit board and storage box. Results: Both devices underwent preliminary functionality tests to assess their quality. The performance tests applied on the device to diagnose syphilis performed 8,733,194 requests, with a flow of 2426 requests/second, reaching the desired parameters of robustness, integrity, durability, and stability. In addition, functioning tests on the cancer-screening device indicated the ability to detect standard fluorescence in a minimal (150 uL) sample volume. Conclusions: Together, the methodology used for developing the devices resulted in promising equipment to improve the diagnosis and meet the requirements for executing technologies for testing and triaging patients in PHC.publishersversionpublishe