cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.5907907
title: Fast Screening of Solvents for Simultaneous Extraction of Furfural, 5-Hydroxymethylfurfural and Levulinic Acid from Aqueous Solution Using SMD Solvation Free Energies

description: Acid catalyzed decomposition of C5 and C6 sugars has been considered an important source of biomass derived chemicals. An essential step in this process is the extraction of furfural, hydroxymethylfurfural and levulinic acid from aqueous phase. In this work, a computational screening of 178 organic solvents for simultaneous extraction of these chemicals from aqueous phase has been done with the continuum SMD (solvation model based on density) model. Our analysis has taken in account the partition coefficient, water miscibility, boiling point and toxicity of the organic solvents. The present theoretical results indicate that C6 and C7 ketones are the most adequate solvents, and 4-heptanone is predicted to be particularly useful.
DOI: 10.6084/m9.figshare.5907907.v1
title: Fast Screening of Solvents for Simultaneous Extraction of Furfural, 5-Hydroxymethylfurfural and Levulinic Acid from Aqueous Solution Using SMD Solvation Free Energies

description: Acid catalyzed decomposition of C5 and C6 sugars has been considered an important source of biomass derived chemicals. An essential step in this process is the extraction of furfural, hydroxymethylfurfural and levulinic acid from aqueous phase. In this work, a computational screening of 178 organic solvents for simultaneous extraction of these chemicals from aqueous phase has been done with the continuum SMD (solvation model based on density) model. Our analysis has taken in account the partition coefficient, water miscibility, boiling point and toxicity of the organic solvents. The present theoretical results indicate that C6 and C7 ketones are the most adequate solvents, and 4-heptanone is predicted to be particularly useful.
DOI: 10.6084/m9.figshare.5907904
title: DIDACTIC APPROACH FOR THE DEVELOPMENT OF BIOATIVE MOLECULES: LIPINSKI’S FIVE-RULE AND PREPARATION OF 1,3,4-OXADIAZOL HETEROCYLIC IN DOMESTIC MICROWAVE OVEN

description: In Brazil, the development of new chemical entities (NEQ) is still limited to small advances in the academic and public research sectors, the authors understand that this is a sector of the pharmaceutical industry that needs encouragement. Accepting that education transforms society, educate students in the development of bioactive molecules, it’s a way to stimulate the national pharmaceutical industry to invest in the sector. Thus, this work brings a didactic sequence, applicable in undergraduate courses, which exemplifies some stages of development of the NEQ through its rational planning. The synthesis of a 1,3,4-oxadiazole heterocycle was planned and its potentiality assessed through the Lipinski’s Rule of Five (RO5), using the ChemSpider® database. Once in accordance with RO5, the heterocycle was prepared using a simple and accessible methodology, using microwaves for domestic use as heating source. The 2-phenyl-5-(pyridin-4-yl)-1,3,4-oxadiazole was synthesized by oxidative cyclization of acylhydrazone and an overall yield of 90%. So was possible to demonstrate in a practical way some steps for the development of a substance with potential biological activity and thus to attract greater interest of undergraduate students by this follow-up of the Medicinal Chemistry.
DOI: 10.6084/m9.figshare.5907904.v1
title: DIDACTIC APPROACH FOR THE DEVELOPMENT OF BIOATIVE MOLECULES: LIPINSKI’S FIVE-RULE AND PREPARATION OF 1,3,4-OXADIAZOL HETEROCYLIC IN DOMESTIC MICROWAVE OVEN

description: In Brazil, the development of new chemical entities (NEQ) is still limited to small advances in the academic and public research sectors, the authors understand that this is a sector of the pharmaceutical industry that needs encouragement. Accepting that education transforms society, educate students in the development of bioactive molecules, it’s a way to stimulate the national pharmaceutical industry to invest in the sector. Thus, this work brings a didactic sequence, applicable in undergraduate courses, which exemplifies some stages of development of the NEQ through its rational planning. The synthesis of a 1,3,4-oxadiazole heterocycle was planned and its potentiality assessed through the Lipinski’s Rule of Five (RO5), using the ChemSpider® database. Once in accordance with RO5, the heterocycle was prepared using a simple and accessible methodology, using microwaves for domestic use as heating source. The 2-phenyl-5-(pyridin-4-yl)-1,3,4-oxadiazole was synthesized by oxidative cyclization of acylhydrazone and an overall yield of 90%. So was possible to demonstrate in a practical way some steps for the development of a substance with potential biological activity and thus to attract greater interest of undergraduate students by this follow-up of the Medicinal Chemistry.
DOI: 10.6084/m9.figshare.5907901
title: VEGETATIVE RESCUE AND ROOTING OF CUTTINGS OF DIFFERENT STOCK PLANTS OF Sequoia sempervirens

description: ABSTRACT Sequoia is a fast-growing, long-living species, producing durable timber. The aim of this study was to test different methods for the vegetative rescue of Sequoia sempervirens trees over 40 years old, made at different periods of the year, and, later, testing the rooting of individualized cuttings in planned arrays. Twenty-four individual sequoias were rescued, applying girdling and semi-girdling at three different heights (-10, 0, and 30 cm). The first collection was made 90 days after application of the treatments, being repeated at 150, 240, and 360 days. The percentage of budding trees and the number of shoots per array were registered. In all collections, shoots produced cuttings, which were placed for rooting in mini-tunnels. Cutting survival (%), rooting (%), and number of roots were registered, per array, and per collection. The species vegetative rescue proved to be efficient for the production of shoots for stem cuttings, especially with girdling at 30 cm and semi-girdling at -10 cm. However, it is difficult to define the best method, mainly because of the genetic effect among stock plants. The rooting of cuttings, of recovered material, presented good results (average &gt;65%), also with great differences among stock plants. The potential for rooting of cuttings varied according to different planting periods, with high rooting rates in all seasons, especially in summer. Sequoia sempervirens shows the potential for vegetative rescue and cloning by rooting of cuttings, and this may lead to new studies, with a view towards fixing clones.
DOI: 10.6084/m9.figshare.5907901.v1
title: VEGETATIVE RESCUE AND ROOTING OF CUTTINGS OF DIFFERENT STOCK PLANTS OF Sequoia sempervirens

description: ABSTRACT Sequoia is a fast-growing, long-living species, producing durable timber. The aim of this study was to test different methods for the vegetative rescue of Sequoia sempervirens trees over 40 years old, made at different periods of the year, and, later, testing the rooting of individualized cuttings in planned arrays. Twenty-four individual sequoias were rescued, applying girdling and semi-girdling at three different heights (-10, 0, and 30 cm). The first collection was made 90 days after application of the treatments, being repeated at 150, 240, and 360 days. The percentage of budding trees and the number of shoots per array were registered. In all collections, shoots produced cuttings, which were placed for rooting in mini-tunnels. Cutting survival (%), rooting (%), and number of roots were registered, per array, and per collection. The species vegetative rescue proved to be efficient for the production of shoots for stem cuttings, especially with girdling at 30 cm and semi-girdling at -10 cm. However, it is difficult to define the best method, mainly because of the genetic effect among stock plants. The rooting of cuttings, of recovered material, presented good results (average &gt;65%), also with great differences among stock plants. The potential for rooting of cuttings varied according to different planting periods, with high rooting rates in all seasons, especially in summer. Sequoia sempervirens shows the potential for vegetative rescue and cloning by rooting of cuttings, and this may lead to new studies, with a view towards fixing clones.
DOI: 10.6084/m9.figshare.5907898
title: Quantile regression of nonlinear models to describe different levels of dry matter accumulation in garlic plants

description: ABSTRACT: Plant growth analyses are important because they generate information on the demand and necessary care for each development stage of a plant. Nonlinear regression models are appropriate for the description of curves of growth, since they include parameters with practical biological interpretation. However, these models present information in terms of the conditional mean, and they are subject to problems in the adjustment caused by possible outliers or asymmetry in the distribution of the data. Quantile regression can solve these problems, and it allows the estimation of different quantiles, generating more complete and robust results. The objective of this research was to adjust a nonlinear quantile regression model for the study of dry matter accumulation in garlic plants (Allium sativum L.) over time, estimating parameters at three different quantiles and classifying each garlic accession according to its growth rate and asymptotic weight. The nonlinear regression model fitted was a Logistic model, and 30 garlic accessions were evaluated. These 30 accessions were divided based on the model with the closest quantile estimates; 12 accessions were classified as of lesser interest for planting, 6 were classified as intermediate, and 12 were classified as of greater interest for planting.
DOI: 10.6084/m9.figshare.5907898.v1
title: Quantile regression of nonlinear models to describe different levels of dry matter accumulation in garlic plants

description: ABSTRACT: Plant growth analyses are important because they generate information on the demand and necessary care for each development stage of a plant. Nonlinear regression models are appropriate for the description of curves of growth, since they include parameters with practical biological interpretation. However, these models present information in terms of the conditional mean, and they are subject to problems in the adjustment caused by possible outliers or asymmetry in the distribution of the data. Quantile regression can solve these problems, and it allows the estimation of different quantiles, generating more complete and robust results. The objective of this research was to adjust a nonlinear quantile regression model for the study of dry matter accumulation in garlic plants (Allium sativum L.) over time, estimating parameters at three different quantiles and classifying each garlic accession according to its growth rate and asymptotic weight. The nonlinear regression model fitted was a Logistic model, and 30 garlic accessions were evaluated. These 30 accessions were divided based on the model with the closest quantile estimates; 12 accessions were classified as of lesser interest for planting, 6 were classified as intermediate, and 12 were classified as of greater interest for planting.
DOI: 10.6084/m9.figshare.5907895
title: Advances in Cryptococcus genomics: insights into the evolution of pathogenesis

description: Cryptococcus species are the causative agents of cryptococcal meningitis, a significant source of mortality in immunocompromised individuals. Initial work on the molecular epidemiology of this fungal pathogen utilized genotyping approaches to describe the genetic diversity and biogeography of two species, Cryptococcus neoformans and Cryptococcus gattii. Whole genome sequencing of representatives of both species resulted in reference assemblies enabling a wide array of downstream studies and genomic resources. With the increasing availability of whole genome sequencing, both species have now had hundreds of individual isolates sequenced, providing fine-scale insight into the evolution and diversification of Cryptococcus and allowing for the first genome-wide association studies to identify genetic variants associated with human virulence. Sequencing has also begun to examine the microevolution of isolates during prolonged infection and to identify variants specific to outbreak lineages, highlighting the potential role of hyper-mutation in evolving within short time scales. We can anticipate that further advances in sequencing technology and sequencing microbial genomes at scale, including metagenomics approaches, will continue to refine our view of how the evolution of Cryptococcus drives its success as a pathogen.
DOI: 10.6084/m9.figshare.5907895.v1
title: Advances in Cryptococcus genomics: insights into the evolution of pathogenesis

description: Cryptococcus species are the causative agents of cryptococcal meningitis, a significant source of mortality in immunocompromised individuals. Initial work on the molecular epidemiology of this fungal pathogen utilized genotyping approaches to describe the genetic diversity and biogeography of two species, Cryptococcus neoformans and Cryptococcus gattii. Whole genome sequencing of representatives of both species resulted in reference assemblies enabling a wide array of downstream studies and genomic resources. With the increasing availability of whole genome sequencing, both species have now had hundreds of individual isolates sequenced, providing fine-scale insight into the evolution and diversification of Cryptococcus and allowing for the first genome-wide association studies to identify genetic variants associated with human virulence. Sequencing has also begun to examine the microevolution of isolates during prolonged infection and to identify variants specific to outbreak lineages, highlighting the potential role of hyper-mutation in evolving within short time scales. We can anticipate that further advances in sequencing technology and sequencing microbial genomes at scale, including metagenomics approaches, will continue to refine our view of how the evolution of Cryptococcus drives its success as a pathogen.
DOI: 10.6084/m9.figshare.5907889
title: METABOLOMICS: DEFINITIONS, STATE-OF-THE-ART AND REPRESENTATIVE APPLICATIONS

description: Metabolomics is an emerging and promising omics approach used to understand biological mechanisms. By untargeted and targeted metabolomics analyses, metabolites are determined in biological samples (fluids, cells, tissues, etc.) by comparison of control groups with altered groups, undergoing different therapies, submitted to differing stress levels, dietary modulation, or promoted by a disease, or specific condition, etc., using sophisticated analytical techniques, and advanced data treatment and statistical analyses. In this review, the concepts involved in metabolomics studies were presented, describing in details all steps involved in the metabolomics workflow, for untargeted and targeted strategies. Finally, the potential of metabolomics is illustrated by applications in representative areas: clinical, environmental, food and nutrition, forensic toxicology, microbiology, parasitology, plants, and sports. Relevant reviews were compiled to characterize each of these areas, and a corresponding application of untargeted and targeted metabolomics were described.
DOI: 10.6084/m9.figshare.5907889.v1
title: METABOLOMICS: DEFINITIONS, STATE-OF-THE-ART AND REPRESENTATIVE APPLICATIONS

description: Metabolomics is an emerging and promising omics approach used to understand biological mechanisms. By untargeted and targeted metabolomics analyses, metabolites are determined in biological samples (fluids, cells, tissues, etc.) by comparison of control groups with altered groups, undergoing different therapies, submitted to differing stress levels, dietary modulation, or promoted by a disease, or specific condition, etc., using sophisticated analytical techniques, and advanced data treatment and statistical analyses. In this review, the concepts involved in metabolomics studies were presented, describing in details all steps involved in the metabolomics workflow, for untargeted and targeted strategies. Finally, the potential of metabolomics is illustrated by applications in representative areas: clinical, environmental, food and nutrition, forensic toxicology, microbiology, parasitology, plants, and sports. Relevant reviews were compiled to characterize each of these areas, and a corresponding application of untargeted and targeted metabolomics were described.
DOI: 10.6084/m9.figshare.5907886
title: Comparative analysis of the Manaus Free Trade Zone and special customs area of Tierra del Fuego

description: Abstract The objectives for the creation of the Manaus Free Zone (ZFM) and the Special Customs Area of Tierra del Fuego (TDF) were similar, however their paths have diverged. The original objectives of populating the regions gave way to providing incentive to strategic sectors linked to industrialization and import substitution. After analyzing the regulations and economic performance of both regions in the last decade, the main differences are in the greater integration (both local and with the national territory) that the ZFM presents; the less erratic path of investment and the more diversified production structure of this zone. These differences are explained by the differences in the zone`s regulation. In conclusion, the complexity (and even the possible inconsistency) of simultaneously attacking local development objectives and strategic sectors development arises.
DOI: 10.6084/m9.figshare.5907886.v1
title: Comparative analysis of the Manaus Free Trade Zone and special customs area of Tierra del Fuego

description: Abstract The objectives for the creation of the Manaus Free Zone (ZFM) and the Special Customs Area of Tierra del Fuego (TDF) were similar, however their paths have diverged. The original objectives of populating the regions gave way to providing incentive to strategic sectors linked to industrialization and import substitution. After analyzing the regulations and economic performance of both regions in the last decade, the main differences are in the greater integration (both local and with the national territory) that the ZFM presents; the less erratic path of investment and the more diversified production structure of this zone. These differences are explained by the differences in the zone`s regulation. In conclusion, the complexity (and even the possible inconsistency) of simultaneously attacking local development objectives and strategic sectors development arises.
DOI: 10.6084/m9.figshare.5907877
title: A low cost light illuminator for geometrical optics experimentation

description: Abstract A justification presented for the low utilization of geometrical optics experiments in Brazilian schools is the high cost of the equipment required for such studies. In this work, we describe a low-cost LED illuminator that presents a high performance when compared to commercial illuminators for the study of spherical lenses. By associating with the illuminator the lens of a magnifying glass, which can be acquired in an office supply store, it is possible to fully conceptualize the geometrical optics of spherical lenses. Among the characteristics of the new equipment it is emphasized the possibility to use it in illuminated environments, the ease in the study of the characterizations of images formed in optical systems and the possibility of simulation of a real situation of formation of an image by a lens. Examples of applications using the illuminator are also presented and discussed. Basic and fundamental experiments on geometrical optics of spherical lenses are highlighted with this new equipment.
DOI: 10.6084/m9.figshare.5907877.v1
title: A low cost light illuminator for geometrical optics experimentation

description: Abstract A justification presented for the low utilization of geometrical optics experiments in Brazilian schools is the high cost of the equipment required for such studies. In this work, we describe a low-cost LED illuminator that presents a high performance when compared to commercial illuminators for the study of spherical lenses. By associating with the illuminator the lens of a magnifying glass, which can be acquired in an office supply store, it is possible to fully conceptualize the geometrical optics of spherical lenses. Among the characteristics of the new equipment it is emphasized the possibility to use it in illuminated environments, the ease in the study of the characterizations of images formed in optical systems and the possibility of simulation of a real situation of formation of an image by a lens. Examples of applications using the illuminator are also presented and discussed. Basic and fundamental experiments on geometrical optics of spherical lenses are highlighted with this new equipment.
DOI: 10.6084/m9.figshare.5907874
title: Severe Plastic Deformation and Additive Distribution in Mg-Fe to Improve Hydrogen Storage Properties

description: Magnesium (Mg) is a light metal with relatively low cost. Its hydride (MgH2) is interesting for the safe hydrogen storage in solid state and has a high gravimetric capacity of 7.6%. Practical application of Mg is still hampered by high reaction temperatures and slow kinetics. In order to improve it and focus on more viable industrial processing conditions, Mg plates, with or without iron (Fe) addition, in the form of wires and powders, were submitted to severe plastic deformation (SPD) in air, starting with extensive cold rolling (ECR), followed by repetitive rolling (ARB). The samples were characterized by X-ray diffraction (XRD), optical microscopy (OM), scanning (SEM) and transmission electron microscopy (TEM). H2 storage properties were evaluated by differential scanning calorimetry (DSC) and Sievert's volumetric method. Mg processed by ECR+ARB resulted in larger grain refinement and densities of cracks than ECR. In addition, Fe in the form of continuous wires was fragmented and resulted in a better distribution of particles than powders, which agglomerated. Thus, finally, the synergetic effect of microstructural features and Fe as catalyst and its distribution improved activation, kinetics and hydrogen storage capacity.
DOI: 10.6084/m9.figshare.5907871
title: Synthesis, Antioxidant Activity, Acetylcholinesterase Inhibition and Quantum Studies of Thiosemicarbazones

description: Thiosemicarbazones are a class of compounds of interest for Medicinal Chemistry, as they are structurally diverse and have numerous biological activities reported in the literature. This study describes the synthesis of seventeen thiosemicarbazones, which were investigated as potential therapeutic agents for the treatment of Alzheimer's disease through antioxidant tests and an inhibitory assay of the acetylcholinesterase enzyme. All compounds showed excellent inhibition of acetylcholinesterase and exhibited excellent antioxidant action when compared to the standards. In addition, a quantum study was carried out, in which the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy values of each compound were obtained. From these theoretical data, chemical properties were calculated and correlated with the experimental data.