cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.5667217.v1
title: Cellulose Oxidation and the Use of Carboxyl Cellulose Metal Complexes in Heterogeneous Catalytic Systems to Promote Suzuki-Miyaura Coupling and C-O Bond Formation Reaction

description: This work shows the modification of microcrystalline cellulose by the selective oxidation of primary hydroxyl groups to carboxylate groups by a 2,2,6,6-tetramethylpiperidine-1-oxyl radical (TEMPO)-mediated system and its application as a heterogeneous ligand by ionic exchange with catalytic metals ions such as palladium, nickel and copper. Afterwards is described the application of the synthesized material as catalyst in coupling reactions such as Suzuki-Miyaura coupling and C−O bond formation reaction in different conditions, which are of great importance for the synthesis of drugs, natural products and new materials such as dendrimers, liquid crystals and polymers with magnetic and optical properties. The carboxyl cellulose matrix shows to have superior catalytic results as a ligand for all coupling reactions. Can be also highlighted the affinity of the carboxyl cellulose ligand in polar solvents such as water and alcohols and its application in mild conditions.
DOI: 10.6084/m9.figshare.5667211
title: Dry Biomass of the Amazonian Macrophyte Paspalun Repens for Evaluation as Adsorbent Material of Heavy Metals Zn and Cu

description: The present work aims at the preliminary evaluation of the Paspalun repens macrophyte dry biomass adsorbent material of zinc (Zn) and copper (Cu) metals from water. The diversity of Species is due to the extensive aquatic environment where it is inserted. The Paspalun repens species comes from the Buiuçu lake located in the region of Parintins-Amazonas- Brazil. The macrophyte was dried in a mill and then a digestion through biomass microwaves was done before and after its exposure to the solutions containing different concentrations of zinc and copper (1.00, 1.50, 2.00, 3.00 mg mL-1 of metals) for a period of 48 hours. As a source of the metals, zinc sulfate (ZnSO4 7H2O) for zinc, and copper sulfate (CuSO4 5H2O) for copper were used as the source. As a result, the efficiency of Paspalun repens was observed in the metals removal, the highest removal percentage, of 29.67 and 37.07% in the leaves, whereas in the root it was 25.25 and 32.84% (at the concentration 1.0 and 2.0 mg/mL consequently), was of zinc, therefore the dry biomass of this species can be considered as a low cost alternative material in the removal of these heavy metals, contributing to the improvement of water quality.
DOI: 10.6084/m9.figshare.5667211.v1
title: Dry Biomass of the Amazonian Macrophyte Paspalun Repens for Evaluation as Adsorbent Material of Heavy Metals Zn and Cu

description: The present work aims at the preliminary evaluation of the Paspalun repens macrophyte dry biomass adsorbent material of zinc (Zn) and copper (Cu) metals from water. The diversity of Species is due to the extensive aquatic environment where it is inserted. The Paspalun repens species comes from the Buiuçu lake located in the region of Parintins-Amazonas- Brazil. The macrophyte was dried in a mill and then a digestion through biomass microwaves was done before and after its exposure to the solutions containing different concentrations of zinc and copper (1.00, 1.50, 2.00, 3.00 mg mL-1 of metals) for a period of 48 hours. As a source of the metals, zinc sulfate (ZnSO4 7H2O) for zinc, and copper sulfate (CuSO4 5H2O) for copper were used as the source. As a result, the efficiency of Paspalun repens was observed in the metals removal, the highest removal percentage, of 29.67 and 37.07% in the leaves, whereas in the root it was 25.25 and 32.84% (at the concentration 1.0 and 2.0 mg/mL consequently), was of zinc, therefore the dry biomass of this species can be considered as a low cost alternative material in the removal of these heavy metals, contributing to the improvement of water quality.
DOI: 10.6084/m9.figshare.5667208
title: The Influence of Methoxy and Ethoxy Groups on Supramolecular Arrangement of Two Methoxy-chalcones

description: The structures of two methoxylated chalcones, namely (E)-1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and (E)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one, reveal the effect of the inclusion of the methoxyl and ethoxyl substituents of the conformation on methoxy-chalcone. Structural comparative study between two chalcones was done in this work and some effects on geometric parameters, such as planarity and dihedral angles, were described. In addition, intermolecular interactions responsible for crystalline packaging were investigated by Hirshfeld surfaces and the values of those interactions were analysed by comparing experimental and theoretical models. The molecular stability was expressed in terms of softness and hardness, both obtained from frontier molecular orbitals. Finally, there is a good agreement between calculated and experimental infrared spectrum, which allowed the assignment of the normal vibrational modes.
DOI: 10.6084/m9.figshare.5667208.v1
title: The Influence of Methoxy and Ethoxy Groups on Supramolecular Arrangement of Two Methoxy-chalcones

description: The structures of two methoxylated chalcones, namely (E)-1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and (E)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one, reveal the effect of the inclusion of the methoxyl and ethoxyl substituents of the conformation on methoxy-chalcone. Structural comparative study between two chalcones was done in this work and some effects on geometric parameters, such as planarity and dihedral angles, were described. In addition, intermolecular interactions responsible for crystalline packaging were investigated by Hirshfeld surfaces and the values of those interactions were analysed by comparing experimental and theoretical models. The molecular stability was expressed in terms of softness and hardness, both obtained from frontier molecular orbitals. Finally, there is a good agreement between calculated and experimental infrared spectrum, which allowed the assignment of the normal vibrational modes.
DOI: 10.6084/m9.figshare.5667205
title: Factors associated with the use of wheelchairs by institutionalized elderly people

description: Abstract Due to the high prevalence of wheel-chair use by institutionalized elderly people, the scope of this research was to verify whether factors involving gender, age, education, length of institutionalization, comorbidities, cognition and functionality are associated with the use of such equipment, as well as ascertain the reasons for use according to the perceptions of the elderly. It is a cross-sectional descriptive study that included 55 elderly people subdivided into G1 (locomotion without assistance) and G2 (wheelchair users). Analysis of the profile in medical records, cognition and functionality by the Mini-Mental State Examination and Barthel index was conducted. Wheelchair users asked about the factors that lead to wheelchair use were recorded: 33 (60%) of the elderly were in G1 and 22 (40%) in G2. There were differences between the groups with respect to functionality (p = 0.005). The elderly who have not suffered a stroke are less likely to use a wheelchair (OR: 0.09; 95% CI: 0.02 to 0.36). Elderly wheelchair users reported: fear of falling, pain, tiredness, weakness in the legs, difficulty walking and lack of assistance in walking. Strokes and functionality are associated with wheelchair use. Knowledge of these factors and the reasons reported by the elderly may enable alternatives of prevention to be defined.
DOI: 10.6084/m9.figshare.5667205.v1
title: Factors associated with the use of wheelchairs by institutionalized elderly people

description: Abstract Due to the high prevalence of wheel-chair use by institutionalized elderly people, the scope of this research was to verify whether factors involving gender, age, education, length of institutionalization, comorbidities, cognition and functionality are associated with the use of such equipment, as well as ascertain the reasons for use according to the perceptions of the elderly. It is a cross-sectional descriptive study that included 55 elderly people subdivided into G1 (locomotion without assistance) and G2 (wheelchair users). Analysis of the profile in medical records, cognition and functionality by the Mini-Mental State Examination and Barthel index was conducted. Wheelchair users asked about the factors that lead to wheelchair use were recorded: 33 (60%) of the elderly were in G1 and 22 (40%) in G2. There were differences between the groups with respect to functionality (p = 0.005). The elderly who have not suffered a stroke are less likely to use a wheelchair (OR: 0.09; 95% CI: 0.02 to 0.36). Elderly wheelchair users reported: fear of falling, pain, tiredness, weakness in the legs, difficulty walking and lack of assistance in walking. Strokes and functionality are associated with wheelchair use. Knowledge of these factors and the reasons reported by the elderly may enable alternatives of prevention to be defined.
DOI: 10.6084/m9.figshare.5667202
title: CROSS-RESISTANCE OF RICE FLATSEDGE TO ALS-INHIBITING HERBICIDES

description: ABSTRACT Cyperus iria (CYPIR) is one of the main weeds in irrigated rice crops. The intense chemical control with acetolactate synthase (ALS) inhibiting herbicides favors the selection of cross-resistance. This study aimed to evaluate the crossresistance of CYPIR to ALS-inhibiting herbicides in irrigated rice in Rio Grande do Sul. Two experiments arranged in a factorial scheme, in a completely randomized design, with four replications were conducted. Experiment I consisted of resistant (CYPIR-R) and susceptible (CYPIR-S) biotypes and ALS-inhibiting herbicide doses: imazethapyr (106 g a.i. ha-1); pyrazosulfuron-ethyl (20 g a.i. ha-1); penoxsulam (36 g a.i. ha-1) and, as an alternative herbicide, bentazone (960 g a.i. ha-1); corresponding to 0; 1/16; 1/8; 1/4; 1/2; 1; 2; 4; 8 and 16x (x = maximum registered dose). Experiment II followed the same procedures, with doses of 0; 1/64; 1/32; 1/16; 1/8; 1/4; 1/2; 1 and 2x for CYPIR-S and 0; 1/2; 1; 2; 4; 8; 16; 32; 64 and 128x for CYPIR-R; including bispyribac-sodium (50 g a.i. ha-1). The variables evaluated were: visual control at 7, 14, 21 and 28 days after the treatments (DAT) and shoot dry matter (SDM) at 28 DAT. The results, fitted by nonlinear regression, show varied and high levels of cross-resistance of CYPIR-R to ALS-inhibiting herbicides from the group of imidazolinones, sulfonylureas, triazolopyrimidines and pyrimidinyl(thio)benzoates. Bentazone can be used as an alternative herbicide, however, not exclusively in the control of this biotype.
DOI: 10.6084/m9.figshare.5667202.v1
title: CROSS-RESISTANCE OF RICE FLATSEDGE TO ALS-INHIBITING HERBICIDES

description: ABSTRACT Cyperus iria (CYPIR) is one of the main weeds in irrigated rice crops. The intense chemical control with acetolactate synthase (ALS) inhibiting herbicides favors the selection of cross-resistance. This study aimed to evaluate the crossresistance of CYPIR to ALS-inhibiting herbicides in irrigated rice in Rio Grande do Sul. Two experiments arranged in a factorial scheme, in a completely randomized design, with four replications were conducted. Experiment I consisted of resistant (CYPIR-R) and susceptible (CYPIR-S) biotypes and ALS-inhibiting herbicide doses: imazethapyr (106 g a.i. ha-1); pyrazosulfuron-ethyl (20 g a.i. ha-1); penoxsulam (36 g a.i. ha-1) and, as an alternative herbicide, bentazone (960 g a.i. ha-1); corresponding to 0; 1/16; 1/8; 1/4; 1/2; 1; 2; 4; 8 and 16x (x = maximum registered dose). Experiment II followed the same procedures, with doses of 0; 1/64; 1/32; 1/16; 1/8; 1/4; 1/2; 1 and 2x for CYPIR-S and 0; 1/2; 1; 2; 4; 8; 16; 32; 64 and 128x for CYPIR-R; including bispyribac-sodium (50 g a.i. ha-1). The variables evaluated were: visual control at 7, 14, 21 and 28 days after the treatments (DAT) and shoot dry matter (SDM) at 28 DAT. The results, fitted by nonlinear regression, show varied and high levels of cross-resistance of CYPIR-R to ALS-inhibiting herbicides from the group of imidazolinones, sulfonylureas, triazolopyrimidines and pyrimidinyl(thio)benzoates. Bentazone can be used as an alternative herbicide, however, not exclusively in the control of this biotype.
DOI: 10.6084/m9.figshare.5667196
title: Prediction of Plastic Instability in Sheet Metals During Forming Processes Using the Loss of Ellipticity Approach

description: Abstract The prediction of plastic instability in sheet metals during forming processes represents nowadays an ambitious challenge. To reach this goal, a new numerical approach, based on the loss of ellipticity criterion, is proposed in the present contribution. A polycrystalline model is implemented as a user-material subroutine into the ABAQUS/Implicit finite element (FE) code. The polycrystalline constitutive model is assigned to each integration point of the FE mesh. To derive the mechanical behavior of this polycrystalline aggregate from the behavior of its microscopic constituents, the multiscale self-consistent scheme is used. The mechanical behavior of the single crystals is described by a finite strain rate-independent constitutive framework, where the Schmid law is used to model the plastic flow. The condition of loss of ellipticity at the macroscale is used as plastic instability criterion in the FE modeling. This numerical approach, which couples the FE method with the self-consistent scheme, is used to simulate a deep drawing process, and the above criterion is used to predict the formability limit of the studied sheets during this operation.
DOI: 10.6084/m9.figshare.5667196.v1
title: Prediction of Plastic Instability in Sheet Metals During Forming Processes Using the Loss of Ellipticity Approach

description: Abstract The prediction of plastic instability in sheet metals during forming processes represents nowadays an ambitious challenge. To reach this goal, a new numerical approach, based on the loss of ellipticity criterion, is proposed in the present contribution. A polycrystalline model is implemented as a user-material subroutine into the ABAQUS/Implicit finite element (FE) code. The polycrystalline constitutive model is assigned to each integration point of the FE mesh. To derive the mechanical behavior of this polycrystalline aggregate from the behavior of its microscopic constituents, the multiscale self-consistent scheme is used. The mechanical behavior of the single crystals is described by a finite strain rate-independent constitutive framework, where the Schmid law is used to model the plastic flow. The condition of loss of ellipticity at the macroscale is used as plastic instability criterion in the FE modeling. This numerical approach, which couples the FE method with the self-consistent scheme, is used to simulate a deep drawing process, and the above criterion is used to predict the formability limit of the studied sheets during this operation.
DOI: 10.6084/m9.figshare.5667193
title: Anti-Trypanosoma Activity and Synergistic Effects of Natural and Semi-Synthetic Triterpenes and Predominant Cell Death through Autophagy in Amastigote Forms

description: Chagas' disease is a parasitic disease with unsatisfactory treatment, mainly in chronic stage. This study aimed to evaluate the trypanocidal activity and action mechanisms of α/β-amyrin and its semi-synthetic derivatives, together with four isolated natural triterpenes, tested against trypomastigote and amastigote forms. The structure-activity relationship was suggested and cytotoxicity was measured. In general, greater polar compounds may have improved the selectivity to the protozoan. Action mechanisms were only performed for the amastigotes of Trypanosoma cruzi by evaluating the ultrastructural alterations, membrane permeability, mitochondrial membrane potential and cell volume, since the majority of compounds displayed promising antiamastigote activities. Triterpenes promoted changes on mitochondrial membrane potential and ultrastructural features that suggest autophagy processes. Both combinations between α/β-amyrin and 3-O-acetyl-11-oxo-α/β-amyrin and 3-O-acetyl-α/β-amyrin with benznidazole displayed synergistic effects against amastigotes and antagonistic effects on LLCMK2 cells. The antiamastigote activities, chemical derivatization, drug combinations and action mechanisms revealed to be crucial approaches toward this chronic disease.
DOI: 10.6084/m9.figshare.5667193.v1
title: Anti-Trypanosoma Activity and Synergistic Effects of Natural and Semi-Synthetic Triterpenes and Predominant Cell Death through Autophagy in Amastigote Forms

description: Chagas' disease is a parasitic disease with unsatisfactory treatment, mainly in chronic stage. This study aimed to evaluate the trypanocidal activity and action mechanisms of α/β-amyrin and its semi-synthetic derivatives, together with four isolated natural triterpenes, tested against trypomastigote and amastigote forms. The structure-activity relationship was suggested and cytotoxicity was measured. In general, greater polar compounds may have improved the selectivity to the protozoan. Action mechanisms were only performed for the amastigotes of Trypanosoma cruzi by evaluating the ultrastructural alterations, membrane permeability, mitochondrial membrane potential and cell volume, since the majority of compounds displayed promising antiamastigote activities. Triterpenes promoted changes on mitochondrial membrane potential and ultrastructural features that suggest autophagy processes. Both combinations between α/β-amyrin and 3-O-acetyl-11-oxo-α/β-amyrin and 3-O-acetyl-α/β-amyrin with benznidazole displayed synergistic effects against amastigotes and antagonistic effects on LLCMK2 cells. The antiamastigote activities, chemical derivatization, drug combinations and action mechanisms revealed to be crucial approaches toward this chronic disease.
DOI: 10.6084/m9.figshare.5667190
title: New Alternative to Produce Colored Polymer Nanocomposites: Organophilic Ni/Al and Co/Al Layered Double Hydroxide as Fillers into Low-Density Polyethylene

description: Green (Ni2+/Al+3) and pink (Co2+/Al+3) layered double hydroxides (LDH) (molar ratio of 3:1) were intercalated with several organic anions and used as functional colored fillers into low density polyethylene (LDPE) by melt mixing in amounts of 0.2 to 7 wt.%. Scanning electron microscopic (SEM) results of LDPE nanocomposites indicated that with low percentage of filler, all the LDH samples showed efficient delamination/exfoliation in the polymer matrix. Fillers added to LDPE with concentrations of 0.2, 0.5, 2 and 5% presented, in general, maintenance of Young's modulus and tensile strength, tending to the reduction with a loading of 7%. Most of the nanocomposites presented similar elongations, although NiUS stood out, with an elongation increase of 300%. Differential scanning calorimetry (DSC) indicated the effect of the Co/Al-LDH in inducing the formation of LDPE crystalline domains, especially at higher temperature than neat LDPE.
DOI: 10.6084/m9.figshare.5667190.v1
title: New Alternative to Produce Colored Polymer Nanocomposites: Organophilic Ni/Al and Co/Al Layered Double Hydroxide as Fillers into Low-Density Polyethylene

description: Green (Ni2+/Al+3) and pink (Co2+/Al+3) layered double hydroxides (LDH) (molar ratio of 3:1) were intercalated with several organic anions and used as functional colored fillers into low density polyethylene (LDPE) by melt mixing in amounts of 0.2 to 7 wt.%. Scanning electron microscopic (SEM) results of LDPE nanocomposites indicated that with low percentage of filler, all the LDH samples showed efficient delamination/exfoliation in the polymer matrix. Fillers added to LDPE with concentrations of 0.2, 0.5, 2 and 5% presented, in general, maintenance of Young's modulus and tensile strength, tending to the reduction with a loading of 7%. Most of the nanocomposites presented similar elongations, although NiUS stood out, with an elongation increase of 300%. Differential scanning calorimetry (DSC) indicated the effect of the Co/Al-LDH in inducing the formation of LDPE crystalline domains, especially at higher temperature than neat LDPE.
DOI: 10.6084/m9.figshare.5667187
title: In-Office Tooth Bleaching for Adolescents Using Hydrogen Peroxide-Based Gels: Clinical Trial

description: Abstract The aim of the present study was to evaluate colorimetric changes and tooth sensitivity in adolescents and young patients submitted to tooth bleaching with 20% and 35% hydrogen peroxide. A randomized, controlled, clinical trial was conducted with 53 patients aged 11 to 24 years who were allocated to groups based on the use of the following commercial products: Whiteness HP - FGM® (35% hydrogen peroxide); Whiteness HP Blue Calcium - FGM® (35% hydrogen peroxide); and Whiteness HP Blue Calcium - FGM® (20% hydrogen peroxide). After the bleaching procedure, the visual analog scale was used to measure tooth sensitivity and the Vita Classical Shade guide was used to determine changes in tooth color. Statistical analysis involved the Friedman, Kruskal-Wallis and Student-Newman-Keuls tests, with p≤0.05 considered indicative of statistical significance. The addition of calcium contributed to a reduction in tooth sensitivity, especially when the lower concentration of hydrogen peroxide (20%) was used. Tooth sensitivity occurred in a transitory way and did not influence the tooth bleaching process. Significant differences in color were found after each of the two bleaching sessions. In-office tooth bleaching was considered an effective method for adolescents and young adults. Further studies in this population are necessary in order to fully evaluate the effects of bleaching in young teeth.
DOI: 10.6084/m9.figshare.5667187.v1
title: In-Office Tooth Bleaching for Adolescents Using Hydrogen Peroxide-Based Gels: Clinical Trial

description: Abstract The aim of the present study was to evaluate colorimetric changes and tooth sensitivity in adolescents and young patients submitted to tooth bleaching with 20% and 35% hydrogen peroxide. A randomized, controlled, clinical trial was conducted with 53 patients aged 11 to 24 years who were allocated to groups based on the use of the following commercial products: Whiteness HP - FGM® (35% hydrogen peroxide); Whiteness HP Blue Calcium - FGM® (35% hydrogen peroxide); and Whiteness HP Blue Calcium - FGM® (20% hydrogen peroxide). After the bleaching procedure, the visual analog scale was used to measure tooth sensitivity and the Vita Classical Shade guide was used to determine changes in tooth color. Statistical analysis involved the Friedman, Kruskal-Wallis and Student-Newman-Keuls tests, with p≤0.05 considered indicative of statistical significance. The addition of calcium contributed to a reduction in tooth sensitivity, especially when the lower concentration of hydrogen peroxide (20%) was used. Tooth sensitivity occurred in a transitory way and did not influence the tooth bleaching process. Significant differences in color were found after each of the two bleaching sessions. In-office tooth bleaching was considered an effective method for adolescents and young adults. Further studies in this population are necessary in order to fully evaluate the effects of bleaching in young teeth.