cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.9871436
title: Benzodioxol Group Driving Supramolecular Arrangement of Two Tri-Methoxy Chalcones onto Β-Secretase 1 Enzyme Active Site

description: Chalcones are compounds with wide interesting biological activities including Alzheimer’s disease. A comparative study was performed between the chalcones (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and 1-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one regarding the influence of benzodioxol group on their molecular conformations. The first chalcone was neutralized with dilute hydrochloric acid, while solid of the second was filtered and recrystallized from ethanol, both on centrosymmetric space group P21/c. Their molecular packing were evaluated by Hirshfeld surfaces, and both frontier molecular orbitals and molecular electrostatic potential (MEP) map were carried out by density functional theory (DFT) calculations. The compounds are stabilized by C–H…O and C–H…p interactions, as observed on MEP map, while the HOMO-LUMO gap indicated the conformational stability. The pharmacophore mapping approach was carried out for the identification of potential target candidates and then, further molecular docking analysis targeting the beta-secretase 1 (BACE-1) protein as a tactic to develop potential AD inhibitors, was performed. The AutoDock Vina score in redocking result for 2OHQ is –7.4 and –7.6 kcal moL-1. Additionally, the docking results for compounds inside the active site of the 2OHQ structure showed that both compounds bound to the BACE-1 active site with AutoDock Vina score of –6.0 kcal moL-1.
DOI: 10.6084/m9.figshare.9871439
title: Knowledge of sex workers about HIV/AIDS and its influence on sexual practices

description: ABSTRACT Objective: assess the knowledge of sex workers about HIV/AIDS and its influence on sexual practices. Method: Ninety women participated in the study. The Scientific Knowledge Test about HIV/AIDS and sexual practices was used. The Wald test was applied to verify the relationship between knowledge and sexual practices with statistical significance of p&lt;0.05. Results: the score of 61.7% of correct answers in all three dimensions stands out; 72.2% have sexual intercourse without a condom in exchange for a large amount of money; 53.3% have sex during the menstrual period; 62.2% have sexual intercourse with drug users; 75.6% have sex with clients showing lesions on the penis or anus. The B coefficient (-0.19) showed that the higher the knowledge about HIV/AIDS, the lower the practice of risky sexual behaviors. Conclusion: the influence of knowledge about HIV/AIDS on sexual practices was not statistically significant, but the sexual practices and insufficient knowledge about prevention, physiological and behavioral attributes were observed.
DOI: 10.6084/m9.figshare.9871442
title: Validation of educational booklet: an educational technology in dengue prevention

description: ABSTRACT Objective: to validate a booklet on dengue prevention in order to make it an educational technology to be used with the population. Method: methodological study, carried out with two groups of judges specialized in health and other areas. For data analysis, the calculation of Content Validity Index was carried out. Results: the booklet, in general, was considered valid by the expert judges, since it obtained an overall CVI of 70%. However, it has undergone a textual and aesthetic re-elaboration. The changes were based on the substitution of expressions, phrases, information additions and language adequacy. The illustrations were redone, adding clarity, expressiveness, movement, interaction and contextualization. Conclusion: the booklet is valid to be used for the population, with the purpose of informing, in a playful way, the forms of prevention and combat to mosquito transmitting dengue.
DOI: 10.6084/m9.figshare.9871433
title: Imidazo[1,2-a]pyridine A3-Coupling Catalyzed by a Cu/SiO2 Material

description: In this work, we report the preparation of a copper-silica material (Cu/SiO2) by a sol-gel methodology and its characterization concerning composition and textural properties. The Cu/SiO2 material was successfully applied as a Lewis acid heterogeneous catalyst for the A3-coupling from 2-aminopyridine, aldehydes and alkynes to imidazo[1,2-a]pyridines (45-82%), which are relevant pharmacological scaffolds. The synthesis shows a number of advantages, such as easy separation from the reaction media and the minimal formation of metal aqueous wastes. Investigation of the mechanism supports the involvement of the formation of reaction intermediates inside the pores of the mesoporous material prior to 5-exo-dig cyclization.
DOI: 10.6084/m9.figshare.9871442.v1
title: Validation of educational booklet: an educational technology in dengue prevention

description: ABSTRACT Objective: to validate a booklet on dengue prevention in order to make it an educational technology to be used with the population. Method: methodological study, carried out with two groups of judges specialized in health and other areas. For data analysis, the calculation of Content Validity Index was carried out. Results: the booklet, in general, was considered valid by the expert judges, since it obtained an overall CVI of 70%. However, it has undergone a textual and aesthetic re-elaboration. The changes were based on the substitution of expressions, phrases, information additions and language adequacy. The illustrations were redone, adding clarity, expressiveness, movement, interaction and contextualization. Conclusion: the booklet is valid to be used for the population, with the purpose of informing, in a playful way, the forms of prevention and combat to mosquito transmitting dengue.
DOI: 10.6084/m9.figshare.9871430
title: Uncured Polydimethylsiloxane as Binder Agent for Carbon Paste Electrodes: Application to the Quantification of Propranolol

description: This study describes the use of uncured polydimethylsiloxane (PDMS) as a binder agent to prepare carbon paste electrodes (CPEs). A comparative study between the properties of CPEs prepared with PDMS and mineral oil Nujol®, the most common binder agent for CPEs, was carried out. Cyclic voltammetry, electrochemical impedance spectroscopy, and chronoamperometry showed that PDMS-CPEs presented higher electrical conductivity, active electrochemical area, and wider useful potential window compared with Nujol®-CPEs. Moreover, PDMS-CPEs were more stable in aqueous mixtures containing 50% (v/v) of ethanol or methanol than Nujol®-CPEs. PDMS-CPEs have also provided higher sensitivity and lower limit of detection to propranolol than Nujol®-CPE. Therefore, this study demonstrated that PDMS is a promising alternative binder agent able to produce CPEs with superior chemical/electrochemical stability and improved analytical performance.
DOI: 10.6084/m9.figshare.9871433.v1
title: Imidazo[1,2-a]pyridine A3-Coupling Catalyzed by a Cu/SiO2 Material

description: In this work, we report the preparation of a copper-silica material (Cu/SiO2) by a sol-gel methodology and its characterization concerning composition and textural properties. The Cu/SiO2 material was successfully applied as a Lewis acid heterogeneous catalyst for the A3-coupling from 2-aminopyridine, aldehydes and alkynes to imidazo[1,2-a]pyridines (45-82%), which are relevant pharmacological scaffolds. The synthesis shows a number of advantages, such as easy separation from the reaction media and the minimal formation of metal aqueous wastes. Investigation of the mechanism supports the involvement of the formation of reaction intermediates inside the pores of the mesoporous material prior to 5-exo-dig cyclization.
DOI: 10.6084/m9.figshare.9871436.v1
title: Benzodioxol Group Driving Supramolecular Arrangement of Two Tri-Methoxy Chalcones onto Β-Secretase 1 Enzyme Active Site

description: Chalcones are compounds with wide interesting biological activities including Alzheimer’s disease. A comparative study was performed between the chalcones (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and 1-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one regarding the influence of benzodioxol group on their molecular conformations. The first chalcone was neutralized with dilute hydrochloric acid, while solid of the second was filtered and recrystallized from ethanol, both on centrosymmetric space group P21/c. Their molecular packing were evaluated by Hirshfeld surfaces, and both frontier molecular orbitals and molecular electrostatic potential (MEP) map were carried out by density functional theory (DFT) calculations. The compounds are stabilized by C–H…O and C–H…p interactions, as observed on MEP map, while the HOMO-LUMO gap indicated the conformational stability. The pharmacophore mapping approach was carried out for the identification of potential target candidates and then, further molecular docking analysis targeting the beta-secretase 1 (BACE-1) protein as a tactic to develop potential AD inhibitors, was performed. The AutoDock Vina score in redocking result for 2OHQ is –7.4 and –7.6 kcal moL-1. Additionally, the docking results for compounds inside the active site of the 2OHQ structure showed that both compounds bound to the BACE-1 active site with AutoDock Vina score of –6.0 kcal moL-1.
DOI: 10.6084/m9.figshare.9871439.v1
title: Knowledge of sex workers about HIV/AIDS and its influence on sexual practices

description: ABSTRACT Objective: assess the knowledge of sex workers about HIV/AIDS and its influence on sexual practices. Method: Ninety women participated in the study. The Scientific Knowledge Test about HIV/AIDS and sexual practices was used. The Wald test was applied to verify the relationship between knowledge and sexual practices with statistical significance of p&lt;0.05. Results: the score of 61.7% of correct answers in all three dimensions stands out; 72.2% have sexual intercourse without a condom in exchange for a large amount of money; 53.3% have sex during the menstrual period; 62.2% have sexual intercourse with drug users; 75.6% have sex with clients showing lesions on the penis or anus. The B coefficient (-0.19) showed that the higher the knowledge about HIV/AIDS, the lower the practice of risky sexual behaviors. Conclusion: the influence of knowledge about HIV/AIDS on sexual practices was not statistically significant, but the sexual practices and insufficient knowledge about prevention, physiological and behavioral attributes were observed.
DOI: 10.6084/m9.figshare.9871418
title: Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies

description: The sensitive and selective chemosensor for copper(II) ions (Cu2+) was successfully optimized using the 1,5-diphenylthiocarbazone (DPT) compound. The result showed that dimethyl sulfoxide (DMSO) in a 9:1 (DMSO:water) ratio at a pH of 3 was the optimum medium for DPT to act as chemosensor of Cu2+ recognition. The DPT chemosensor did not encounter any interference from other metal ions, including Fe3+, Ag+, Cr3+, Pb2+, Mg2+, Cd2+, Zn2+, K+, Ni2+ and Co2+. The presence of Cu2+ led to an absorption peak at 658 nm, where the color changed from cantaloupe to gray-green color indicating the interaction by the formation of the DPT-Cu complex in 2:1 stoichiometry. The theoretical s-profile calculation using conductor-like screening model for real solvents (COSMO-RS) showed the compatibility of DPT with the DMSO solvent through hydrogen bonding. In the density functional theory (DFT) calculations, the formation energy of DPT and DPT-Cu were -1113.79645660 and -2435.71832681 a.u. , respectively. Under optimal conditions, a detection limit of 6.08 µM for the DPT chemosensor for Cu2+ recognition can compete with the flame atomic absorption spectroscopy (FAAS) value of 6.21 µM. Finally, DPT was able to provide less expensive, more portable and convenient chemosensor for Cu2+ recognition in environmental water samples.
DOI: 10.6084/m9.figshare.9871430.v1
title: Uncured Polydimethylsiloxane as Binder Agent for Carbon Paste Electrodes: Application to the Quantification of Propranolol

description: This study describes the use of uncured polydimethylsiloxane (PDMS) as a binder agent to prepare carbon paste electrodes (CPEs). A comparative study between the properties of CPEs prepared with PDMS and mineral oil Nujol®, the most common binder agent for CPEs, was carried out. Cyclic voltammetry, electrochemical impedance spectroscopy, and chronoamperometry showed that PDMS-CPEs presented higher electrical conductivity, active electrochemical area, and wider useful potential window compared with Nujol®-CPEs. Moreover, PDMS-CPEs were more stable in aqueous mixtures containing 50% (v/v) of ethanol or methanol than Nujol®-CPEs. PDMS-CPEs have also provided higher sensitivity and lower limit of detection to propranolol than Nujol®-CPE. Therefore, this study demonstrated that PDMS is a promising alternative binder agent able to produce CPEs with superior chemical/electrochemical stability and improved analytical performance.
DOI: 10.6084/m9.figshare.9871415
title: Synthesis and characterization of nickel cobaltite (NiCo2O4) obtained by the polymeric precursor method

description: ABSTRACT Nickel cobaltite, NiCo2O4, with a spinel-like structure has low thermal stability at around 400 °C, which causes loss of NiO, thus significantly affecting the physical and structural properties of the material. In this work, nickel cobaltite was prepared by the polymeric precursor method. The material was calcined at 350 °C and heat-treated at temperatures ranging from 450 to 650 °C. The resulting product was analyzed by thermogravimetry and differential scanning calorimetry (TG/DSC), X-ray diffraction (XRD), Rietveld refinement, Raman spectroscopy, scanning electron microscopy (SEM) and a magnetic characterization technique. The results of these analyses indicated that the nickel cobalt phase can be obtained regardless of the heat treatment applied. The magnetic analysis revealed that the magnetic behavior of the synthesized compound varied as a function of each treatment temperature.
DOI: 10.6084/m9.figshare.9871418.v1
title: Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies

description: The sensitive and selective chemosensor for copper(II) ions (Cu2+) was successfully optimized using the 1,5-diphenylthiocarbazone (DPT) compound. The result showed that dimethyl sulfoxide (DMSO) in a 9:1 (DMSO:water) ratio at a pH of 3 was the optimum medium for DPT to act as chemosensor of Cu2+ recognition. The DPT chemosensor did not encounter any interference from other metal ions, including Fe3+, Ag+, Cr3+, Pb2+, Mg2+, Cd2+, Zn2+, K+, Ni2+ and Co2+. The presence of Cu2+ led to an absorption peak at 658 nm, where the color changed from cantaloupe to gray-green color indicating the interaction by the formation of the DPT-Cu complex in 2:1 stoichiometry. The theoretical s-profile calculation using conductor-like screening model for real solvents (COSMO-RS) showed the compatibility of DPT with the DMSO solvent through hydrogen bonding. In the density functional theory (DFT) calculations, the formation energy of DPT and DPT-Cu were -1113.79645660 and -2435.71832681 a.u. , respectively. Under optimal conditions, a detection limit of 6.08 µM for the DPT chemosensor for Cu2+ recognition can compete with the flame atomic absorption spectroscopy (FAAS) value of 6.21 µM. Finally, DPT was able to provide less expensive, more portable and convenient chemosensor for Cu2+ recognition in environmental water samples.
DOI: 10.6084/m9.figshare.9871406
title: Performance of urea coated with polyurethane as a fertilizer for Phaseolus vulgaris L.

description: ABSTRACT Due to its great global importance, bean crop requires large-scale production, making necessary the usage of fertilizers. Among them, urea stands out as one of the most important. However, significant losses of nitrogen are constantly observed through leaching, volatilization and denitrification. In order to circumvent this problem, several research groups have studied the coating of fertilizers with polymers, since, through them, it is possible to control the release of nutrients as well as their availability in the soil. In this context, the present work aim son coating urea granules by means of a simple mixture of diphenylmethane diisocyanate and polyol polyether. Five types of coatings have been produced by varying the proportions of the reactants. All samples were characterized by infrared spectroscopy and scanning electron microscopy. In addition, in vivo assays were performed with Phaseolus vulgaris L.. Infrared spectra confirmed the polymerization by formation of the urethane bond. The micrographs showed coating with a thickness of less than 30 μm. Controlled release urea tests in water have shown that the polymer coatings delay release of the urea by approximately 50% over a period of 200 min. The results of the in vivo tests, in turn, showed that the use of urea with coatings in the 60:40 and 50:50 mass proportions (diphenylmethane diisocyanate/polyol polyether) increased the dry mass content in 52 and 22 %, respectively. In this way, it can be concluded that it is possible to coat nitrogen fertilizers simply with efficiency, allowing the release of nutrients into the soil and making it more sustainable.
DOI: 10.6084/m9.figshare.9871409
title: Sociodemographic and health profile of TB/HIV co-infection in Brazil: a systematic review

description: ABSTRACT Objective: to ascertain the epidemiological profile of TB/HIV co-infection in Brazilian scenarios. Method: this is a systematic review conducted via electronic search in databases PubMed, EMBASE, LILACS and SciELO, having as inclusion criterion articles based on the Brazilian scenario of TB/HIV co-infection. Results: of the total 174 studies, 15 were selected, revealing the epidemiological profile of the co-infection in different scenarios: male, economically active age, low education level, brown/black ethnicity, low income, heterosexual, pulmonary clinical form, alcoholism and Directly Observed Therapy. Conclusion: the sociodemographic and epidemiological profile of people with TB/HIV co-infection has an expected occurrence pattern, which corroborates articles found in the literature, either at national level or by grouping the studies according to region or state.
DOI: 10.6084/m9.figshare.9871412
title: Hepatitis B and Delta: clinical aspects of patients in the Brazilian Western Amazonia

description: ABSTRACT Objective: to analyze clinical, serological, biochemical and hematological aspects in patients infected with the hepatitis B (HBV) and Delta (HDV) viruses. Method: cross-sectional, descriptive and retrospective study, performed with patients chronically infected with HBV and superinfected with HDV. Results: among the 112 patients selected, 74% were monoinfected with HBV (Group HBV) and 26% were superinfected with HDV (Group HBV+HDV). There was no difference in gender distribution. The average age was 36 years with standard deviation of ±12 years. The symptoms and signs presented a higher proportion in Group HBV+HDV (p=0.001). In both groups, most patients had non-reactive AgHBe. The records of biochemical and hematologic changes showed highest proportion in Group VHB+VHD Group (p&lt;0.05). Conclusion: the study found that patients were in clinical stages of the disease different from those in the initial examination for monitoring their chronic condition. The clinical profile suggests greater severity of liver disease among the patients superinfected with HDV.
DOI: 10.6084/m9.figshare.9871403
title: Static postural control and risk of falls in older women with and without urinary incontinence

description: ABSTRACT Urinary incontinence (UI) is associated with the occurrence of falls in older people and may be related to failure in the postural control of older people. This study aims to compare static postural control under eyes-closed and eyes-open conditions as well as the risk of falls in older women with UI and without UI. The sample was divided in two groups: a group of older women with UI (n=21, age=65.33±4.57 years) and a group of older women without UI (n=19, age=66.37±5.26 years). The urinary loss characteristics of the UI group were evaluated with use of the International Consultation on Incontinence Questionnaire - Short Form (ICIQ-SF). The static postural control of the groups was measured using displacement of center of pressure (COP) through a force platform and the risk of falls was evaluated with the Timed Up and Go test (TUG). Statistical analysis was performed using Mann Whitney’s U-Testand the chi-square test. Most participants with UI lost urine in small amounts and at low frequency. No difference was observed between the groups with respect to COP variables (p&gt;0.05) and risk of falls (p=0.082). However, in the intragroup analysis, a difference was observed in the COP velocity of both groups comparing open and closed eyes (p&lt;0.05). No difference was observed in the static postural control and risk of falls in older women with and without UI.
DOI: 10.6084/m9.figshare.9871406.v1
title: Performance of urea coated with polyurethane as a fertilizer for Phaseolus vulgaris L.

description: ABSTRACT Due to its great global importance, bean crop requires large-scale production, making necessary the usage of fertilizers. Among them, urea stands out as one of the most important. However, significant losses of nitrogen are constantly observed through leaching, volatilization and denitrification. In order to circumvent this problem, several research groups have studied the coating of fertilizers with polymers, since, through them, it is possible to control the release of nutrients as well as their availability in the soil. In this context, the present work aim son coating urea granules by means of a simple mixture of diphenylmethane diisocyanate and polyol polyether. Five types of coatings have been produced by varying the proportions of the reactants. All samples were characterized by infrared spectroscopy and scanning electron microscopy. In addition, in vivo assays were performed with Phaseolus vulgaris L.. Infrared spectra confirmed the polymerization by formation of the urethane bond. The micrographs showed coating with a thickness of less than 30 μm. Controlled release urea tests in water have shown that the polymer coatings delay release of the urea by approximately 50% over a period of 200 min. The results of the in vivo tests, in turn, showed that the use of urea with coatings in the 60:40 and 50:50 mass proportions (diphenylmethane diisocyanate/polyol polyether) increased the dry mass content in 52 and 22 %, respectively. In this way, it can be concluded that it is possible to coat nitrogen fertilizers simply with efficiency, allowing the release of nutrients into the soil and making it more sustainable.
DOI: 10.6084/m9.figshare.9871409.v1
title: Sociodemographic and health profile of TB/HIV co-infection in Brazil: a systematic review

description: ABSTRACT Objective: to ascertain the epidemiological profile of TB/HIV co-infection in Brazilian scenarios. Method: this is a systematic review conducted via electronic search in databases PubMed, EMBASE, LILACS and SciELO, having as inclusion criterion articles based on the Brazilian scenario of TB/HIV co-infection. Results: of the total 174 studies, 15 were selected, revealing the epidemiological profile of the co-infection in different scenarios: male, economically active age, low education level, brown/black ethnicity, low income, heterosexual, pulmonary clinical form, alcoholism and Directly Observed Therapy. Conclusion: the sociodemographic and epidemiological profile of people with TB/HIV co-infection has an expected occurrence pattern, which corroborates articles found in the literature, either at national level or by grouping the studies according to region or state.