cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.6591249
title: SupportingDataset Identification and Quantification of Within-Burst Dynamics in Singly-Labeled Single-Molecule Fluorescence Lifetime Experiments

description: The Jupyter notebooks and resulting files used to demonstrate divisor-based mpH<sup>2</sup>MM. The analysis is demonstrated with both simulations and analyses of alpha-synuclein. <em><strong>Notebooks.zip</strong></em>:* Zip file containing the Jupyter notebooks for producing, analyzing and visualizing the simulated photon trajectories. Note: this folder contains all code needed to reproduce simulations. All other files related to the simulations are produced by one of the notebooks in this trajectory. However, as simulations can take a long time, the various results files are included in this repository so that notebooks can be run from intermediate steps. <strong>1-PIFE-pybromo-sims.ipynb</strong> : The code for producing simulated diffusion trajectories and photon-HDF5 files of two-state systems undergoing transition dynamics (the results of this notebook are stored in the sub-folder <em>PyBroMo_photonHDF5</em>) <strong>2-PIFE-mpH2MM-sim-[lifetime components].ipynb </strong>: Notebooks performing divisor-based mpH<sup>2</sup>MM on simulated datasets for a given combination of lifetime states. (these notebooks store files that are contained in the sub-folder <em>H2MMresults</em>) <strong>3-PIFE-mpH2MM-compiled-plots.ipynb</strong> : Jupyter notebook for producing figures comparing all results globally <strong>532nm_IRF_19-10-2021.csb</strong>: the file containing the experimental IRF used in the simulations <em><strong>PyBroMo_photonHDF5.zip</strong></em>:* Zip file containing the simulated results of <em>1-PIFE-pybromo-sims</em> notebook as photon-HDF5 files (1 file per transition rate/lifetime combination) <strong>PIFE-sim-dynamicmix_[lifetime components]_result.hdf5</strong>: special HDF5 files containing the results of each notebook in <em>Notebooks</em>, which are used by <em>3-PIFE-mpH2MM-compiled-plots</em> <strong>PIFE-mpH2MM-alpha-syn-vFinal.ipynb</strong>: divisor-based mpH<sup>2</sup>MM analysis of alpha-synuclein smPIFE data <strong>H2MM-Lifetime_example.ipynb</strong>: A demonstration of divisor-based mpH<sup>2</sup>MM using nsALEX-smFRET data. This method could potentially demonstrate states differentiated in lifetimes independently of potential changes in E & S. <strong>Template_ltH2MM.ipynb</strong>: An easy-to-follow implementation of divisor-based mpH<sup>2</sup>MM demonstrated on a single alpha-synuclein experimental data acquisition file. This can be used for learning how to implement and analyze single dye fluorescence lifetime data with mpH<sup>2</sup>MM * For running these notebooks, generally, all files in <em>PyBroMo_photonHDF5.zip</em> should be placed into a single directory (i.e., the files in <em>Notebooks</em>.<em>zip</em> should be placed into the same directory as the files in <em>PyBroMo_photonHDF5</em>.<em>zip</em>) as the notebooks are set to read in files from their current directory.
DOI: 10.5281/zenodo.6591248
title: SupportingDataset Identification and Quantification of Within-Burst Dynamics in Singly-Labeled Single-Molecule Fluorescence Lifetime Experiments

description: The Jupyter notebooks and resulting files used to demonstrate divisor-based mpH<sup>2</sup>MM. The analysis is demonstrated with both simulations and analyses of alpha-synuclein. <em><strong>Notebooks.zip</strong></em>:* Zip file containing the Jupyter notebooks for producing, analyzing and visualizing the simulated photon trajectories. Note: this folder contains all code needed to reproduce simulations. All other files related to the simulations are produced by one of the notebooks in this trajectory. However, as simulations can take a long time, the various results files are included in this repository so that notebooks can be run from intermediate steps. <strong>1-PIFE-pybromo-sims.ipynb</strong> : The code for producing simulated diffusion trajectories and photon-HDF5 files of two-state systems undergoing transition dynamics (the results of this notebook are stored in the sub-folder <em>PyBroMo_photonHDF5</em>) <strong>2-PIFE-mpH2MM-sim-[lifetime components].ipynb </strong>: Notebooks performing divisor-based mpH<sup>2</sup>MM on simulated datasets for a given combination of lifetime states. (these notebooks store files that are contained in the sub-folder <em>H2MMresults</em>) <strong>3-PIFE-mpH2MM-compiled-plots.ipynb</strong> : Jupyter notebook for producing figures comparing all results globally <strong>532nm_IRF_19-10-2021.csb</strong>: the file containing the experimental IRF used in the simulations <em><strong>PyBroMo_photonHDF5.zip</strong></em>:* Zip file containing the simulated results of <em>1-PIFE-pybromo-sims</em> notebook as photon-HDF5 files (1 file per transition rate/lifetime combination) <strong>PIFE-sim-dynamicmix_[lifetime components]_result.hdf5</strong>: special HDF5 files containing the results of each notebook in <em>Notebooks</em>, which are used by <em>3-PIFE-mpH2MM-compiled-plots</em> <strong>PIFE-mpH2MM-alpha-syn-vFinal.ipynb</strong>: divisor-based mpH<sup>2</sup>MM analysis of alpha-synuclein smPIFE data <strong>H2MM-Lifetime_example.ipynb</strong>: A demonstration of divisor-based mpH<sup>2</sup>MM using nsALEX-smFRET data. This method could potentially demonstrate states differentiated in lifetimes independently of potential changes in E & S. <strong>Template_ltH2MM.ipynb</strong>: An easy-to-follow implementation of divisor-based mpH<sup>2</sup>MM demonstrated on a single alpha-synuclein experimental data acquisition file. This can be used for learning how to implement and analyze single dye fluorescence lifetime data with mpH<sup>2</sup>MM * For running these notebooks, generally, all files in <em>PyBroMo_photonHDF5.zip</em> should be placed into a single directory (i.e., the files in <em>Notebooks</em>.<em>zip</em> should be placed into the same directory as the files in <em>PyBroMo_photonHDF5</em>.<em>zip</em>) as the notebooks are set to read in files from their current directory.
DOI: 10.6084/m9.figshare.19945285
title: ELECTROSPINNING PBAT (POLY (BUTYLENE-ADIPATE-CO-TEREPHTHALATE))/PCL (POLY(ɛ-CAPROLACTONE) BLEND CONTAINING PROPOLIS FOR THE PREPARATION OF A SMART WOUND DRESSING

description: The electrospinning has been widely used in tissue engineering for the preparation of wound dressing with the most varied polymers and drugs. Considering that propolis has antimicrobial and anti-inflammatory characteristics, the aim was to develop electrospun fibers from PBAT (poly (butylene-adipate-co-terephthalate)/PCL (poly(ε-caprolactone) containing propolis in order to promote antimicrobial action and the healing of wounds. By the optical microscopy analysis, the best parameter for obtaining the fibers was chosen: 16.5% (v/v) of propolis extract alcoholic solution, 14.0 cm needle-collector distance, 17.0 kV of voltage and 0.5 mL h-1 flow rate. The scanning electron microscopy demonstrated fiber diameters of 0.51 ± 0.12 μm for the polymer blend and 1.16 ± 0.98 μm for the blend with propolis. The Fourier transform infrared spectroscopy (FTIR) results showed no evidence of chemical interaction with propolis, this being a physical interaction. This interaction was corroborated by the differential scanning calorimetry (DSC) due to the variation in the heats involved, mainly in the aromatic part of the polymer blend, indicating a better interaction in the PBAT group. Finally, it was found that fibers presents propolis antimicrobial activity against the bacteria Pseudomonas Aeruginosa. The results indicate that this blend has a great potential to be used as a cutaneous dressing.
DOI: 10.6084/m9.figshare.19945285.v1
title: ELECTROSPINNING PBAT (POLY (BUTYLENE-ADIPATE-CO-TEREPHTHALATE))/PCL (POLY(ɛ-CAPROLACTONE) BLEND CONTAINING PROPOLIS FOR THE PREPARATION OF A SMART WOUND DRESSING

description: The electrospinning has been widely used in tissue engineering for the preparation of wound dressing with the most varied polymers and drugs. Considering that propolis has antimicrobial and anti-inflammatory characteristics, the aim was to develop electrospun fibers from PBAT (poly (butylene-adipate-co-terephthalate)/PCL (poly(ε-caprolactone) containing propolis in order to promote antimicrobial action and the healing of wounds. By the optical microscopy analysis, the best parameter for obtaining the fibers was chosen: 16.5% (v/v) of propolis extract alcoholic solution, 14.0 cm needle-collector distance, 17.0 kV of voltage and 0.5 mL h-1 flow rate. The scanning electron microscopy demonstrated fiber diameters of 0.51 ± 0.12 μm for the polymer blend and 1.16 ± 0.98 μm for the blend with propolis. The Fourier transform infrared spectroscopy (FTIR) results showed no evidence of chemical interaction with propolis, this being a physical interaction. This interaction was corroborated by the differential scanning calorimetry (DSC) due to the variation in the heats involved, mainly in the aromatic part of the polymer blend, indicating a better interaction in the PBAT group. Finally, it was found that fibers presents propolis antimicrobial activity against the bacteria Pseudomonas Aeruginosa. The results indicate that this blend has a great potential to be used as a cutaneous dressing.
DOI: 10.6084/m9.figshare.19945286
title: SYNTHESIS, CHARACTERIZATION AND JUDD-OFELT ANALYSIS OF Eu(III) OR Sm(III) β DIKETONATE COMPLEXES

description: The lanthanide complexes [Ln(bmdm)3(L)] where Ln(III) = Eu and Sm were synthesized successfully using the diketone (1-(4-methoxyphenyl)-3-(4-tert-butylphenyl) propane-1,3-dione) (bmdm) and (L) = 1,10-phenanthroline (phen), 2,2’-bipyridine (bipy) ligands. The coordination modes were determined as bidentate chelate by the FT-IR. The ground state geometry was determined using the Sparkle/AM1 implemented in MOPAC2016 package. Europium complexes exhibit the characteristic emission bands that arise from5D0→7FJ (J = 0-4); the presence of just one5D0→7F0 line transition means that this site is without the center of inversion. Samarium complexes display transitions at4G5/2→6HJ (J = 5/2; 7/2; 9/2 and 11/2), being the4G5/2→6H9/2 the most intense, indicating that the forced electric dipole mechanism is predominant when compared with the magnetic dipole ones. The intensity parameters Ω2 and Ω4 were calculated according to the emission spectra for Eu(III) and absorption spectra for Sm(III). The high Ω2 values demonstrated that the lanthanide ion in bipy or phen complexes is in a highly polarizable chemical environment. The emission lifetime (τ) increases compared with that of precursor aquo complexes, confirming that the non-radiative quenching is minimized. The low quantum efficiency is a result of NIR emissions and non-radiative transitions of Sm(III).
DOI: 10.6084/m9.figshare.19945286.v1
title: SYNTHESIS, CHARACTERIZATION AND JUDD-OFELT ANALYSIS OF Eu(III) OR Sm(III) β DIKETONATE COMPLEXES

description: The lanthanide complexes [Ln(bmdm)3(L)] where Ln(III) = Eu and Sm were synthesized successfully using the diketone (1-(4-methoxyphenyl)-3-(4-tert-butylphenyl) propane-1,3-dione) (bmdm) and (L) = 1,10-phenanthroline (phen), 2,2’-bipyridine (bipy) ligands. The coordination modes were determined as bidentate chelate by the FT-IR. The ground state geometry was determined using the Sparkle/AM1 implemented in MOPAC2016 package. Europium complexes exhibit the characteristic emission bands that arise from5D0→7FJ (J = 0-4); the presence of just one5D0→7F0 line transition means that this site is without the center of inversion. Samarium complexes display transitions at4G5/2→6HJ (J = 5/2; 7/2; 9/2 and 11/2), being the4G5/2→6H9/2 the most intense, indicating that the forced electric dipole mechanism is predominant when compared with the magnetic dipole ones. The intensity parameters Ω2 and Ω4 were calculated according to the emission spectra for Eu(III) and absorption spectra for Sm(III). The high Ω2 values demonstrated that the lanthanide ion in bipy or phen complexes is in a highly polarizable chemical environment. The emission lifetime (τ) increases compared with that of precursor aquo complexes, confirming that the non-radiative quenching is minimized. The low quantum efficiency is a result of NIR emissions and non-radiative transitions of Sm(III).
DOI: 10.6084/m9.figshare.19945288
title: SYNTHESIS OF NOVEL 1,2,3-TRIAZOLES INSPIRED ON THE SRPIN340 AND EVALUATION OF THEIR EFFECTS ON HUMAN GLIOBLASTOMA CELL LINE

description: It is herein described the synthesis of a series of thirty novel 1,2,3-triazole-1,4 disubstituted compounds inspired on the known SRPKs inhibitor N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)isonicotinamide (SRPIN340) and biological evaluation of them against human glioblastoma multiforme cell line U87MG. Starting with 1-fluoro-2 nitro-4-(trifluoromethyl)benzene (1), the substances were prepared via a five-step synthetic route. The crucial step corresponded to the copper-catalyzed cycloaddition reaction between trifluoromethyl phenyl azides and different alkynes. In general, the compounds were obtained with good yields and they were characterized utilizing spectroscopic (IR and NMR) and spectrometric (HRMS) techniques. The evaluation of the synthesized compounds at three different treatment time (24 h, 48 h, and 72 h) and concentrations (50, 100, and 150 µmol L-1) revealed that five derivatives were capable of reducing cell viability by 50% after 72 h of treatment at the highest concentration. On the contrary, three derivatives significantly increased cell viability being this effect more pronounced after 48 h of treatment. In this regard, it stands out the compound 2-((1-(2-morpholino-5-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)isoindoline-1,3-dione (7) which increased cell viability in approximately 300% after 48 h of treatment at 100 µmol L-1. The substances that increased cell viaiblity present as common structural features the presence of a saturated nitrogen-containing six-membered ring and carbonylated fragments.
DOI: 10.6084/m9.figshare.19945288.v1
title: SYNTHESIS OF NOVEL 1,2,3-TRIAZOLES INSPIRED ON THE SRPIN340 AND EVALUATION OF THEIR EFFECTS ON HUMAN GLIOBLASTOMA CELL LINE

description: It is herein described the synthesis of a series of thirty novel 1,2,3-triazole-1,4 disubstituted compounds inspired on the known SRPKs inhibitor N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)isonicotinamide (SRPIN340) and biological evaluation of them against human glioblastoma multiforme cell line U87MG. Starting with 1-fluoro-2 nitro-4-(trifluoromethyl)benzene (1), the substances were prepared via a five-step synthetic route. The crucial step corresponded to the copper-catalyzed cycloaddition reaction between trifluoromethyl phenyl azides and different alkynes. In general, the compounds were obtained with good yields and they were characterized utilizing spectroscopic (IR and NMR) and spectrometric (HRMS) techniques. The evaluation of the synthesized compounds at three different treatment time (24 h, 48 h, and 72 h) and concentrations (50, 100, and 150 µmol L-1) revealed that five derivatives were capable of reducing cell viability by 50% after 72 h of treatment at the highest concentration. On the contrary, three derivatives significantly increased cell viability being this effect more pronounced after 48 h of treatment. In this regard, it stands out the compound 2-((1-(2-morpholino-5-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)isoindoline-1,3-dione (7) which increased cell viability in approximately 300% after 48 h of treatment at 100 µmol L-1. The substances that increased cell viaiblity present as common structural features the presence of a saturated nitrogen-containing six-membered ring and carbonylated fragments.
DOI: 10.6084/m9.figshare.19945291
title: ALTERNATIVES FOR THE PRODUCTION OF LEVULINIC ACID OBTAINED FROM BIOMASS

description: Levulinic acid is a reactive polar organic compound deemed as a building block for several products with relevant applications, replacing traditional substances in the petrochemical industry. Considered a platform molecule, levulinic acid is industrially produced from the acid hydrolysis of biomass - mainly plant-based - using hydrochloric or sulfuric acid in homogenous catalysis. However, considering the World Market for levulinic acid is expected to reach US$ 71.9 million in 2027, growing annually at 14.1%, and its applications in agriculture, pharmaceuticals, plasticizers, cosmetics, and food additives, the development of alternative production processes is sought. Hence, a survey was performed on publications considering the alternatives for biomass-based levulinic acid production processes: I) alternative homogenous catalysts to avoid using noble materials in the reactor; II) heterogeneous catalysis to facilitate and reduce the catalyst’s separation and recovery costs; III) ionic liquids, exploiting their high solvency, stability, and catalytic capacity. Additionally, biomass alternatives for obtaining levulinic acid are presented, showing that other agricultural residues and animal biomass options are being considered, targeting process flexibilization while reducing costs and producing derivatives at more competitive prices. Thus, it can be stated that levulinic acid is an important platform molecule for biorefineries’ economics, replacing fossil fuels with renewable raw materials.
DOI: 10.6084/m9.figshare.19945291.v1
title: ALTERNATIVES FOR THE PRODUCTION OF LEVULINIC ACID OBTAINED FROM BIOMASS

description: Levulinic acid is a reactive polar organic compound deemed as a building block for several products with relevant applications, replacing traditional substances in the petrochemical industry. Considered a platform molecule, levulinic acid is industrially produced from the acid hydrolysis of biomass - mainly plant-based - using hydrochloric or sulfuric acid in homogenous catalysis. However, considering the World Market for levulinic acid is expected to reach US$ 71.9 million in 2027, growing annually at 14.1%, and its applications in agriculture, pharmaceuticals, plasticizers, cosmetics, and food additives, the development of alternative production processes is sought. Hence, a survey was performed on publications considering the alternatives for biomass-based levulinic acid production processes: I) alternative homogenous catalysts to avoid using noble materials in the reactor; II) heterogeneous catalysis to facilitate and reduce the catalyst’s separation and recovery costs; III) ionic liquids, exploiting their high solvency, stability, and catalytic capacity. Additionally, biomass alternatives for obtaining levulinic acid are presented, showing that other agricultural residues and animal biomass options are being considered, targeting process flexibilization while reducing costs and producing derivatives at more competitive prices. Thus, it can be stated that levulinic acid is an important platform molecule for biorefineries’ economics, replacing fossil fuels with renewable raw materials.
DOI: 10.6084/m9.figshare.19945292
title: CHEMISTRY BEHIND DRUGS DISTRIBUTED BY THE POPULAR PHARMACY PROGRAM IN BRAZIL: SYNTHETIC ROUTES, STRUCTURE-ACTIVITY RELATIONSHIP AND FUTURE PERSPECTIVES

description: Certainly, most chemistry students, patients or simply curious, have already questioned themselves about certain medications present in their daily lives, trying to understand how they work and even how they can be obtained. Based on that, this work presents some known synthetic routes and the structure-activity relationship (SAR), of some active pharmaceutical ingredients present in medications distributed in Brazil by the government program known as “Farmacia Popular”, emphasizing the functional groups and chemical structure linked to their mechanisms of action. Some other characteristics and future perspectives of such drugs and their respective active principles are also highlighted.
DOI: 10.6084/m9.figshare.19945292.v1
title: CHEMISTRY BEHIND DRUGS DISTRIBUTED BY THE POPULAR PHARMACY PROGRAM IN BRAZIL: SYNTHETIC ROUTES, STRUCTURE-ACTIVITY RELATIONSHIP AND FUTURE PERSPECTIVES

description: Certainly, most chemistry students, patients or simply curious, have already questioned themselves about certain medications present in their daily lives, trying to understand how they work and even how they can be obtained. Based on that, this work presents some known synthetic routes and the structure-activity relationship (SAR), of some active pharmaceutical ingredients present in medications distributed in Brazil by the government program known as “Farmacia Popular”, emphasizing the functional groups and chemical structure linked to their mechanisms of action. Some other characteristics and future perspectives of such drugs and their respective active principles are also highlighted.
DOI: 10.6084/m9.figshare.19945294.v1
title: PROCESSING AND APPLICATION OF POLYMERIC BIOMATERIALS: RECENT ADVANCES AND PERSPECTIVES

description: Biomaterials have been intensively investigated due to the increase in the elderly population and high prevalence of several disorders, such as cardiovascular and orthopedic diseases. Polymeric and composite polymeric materials in combination with different processing techniques, such as electrospinning, solution blow spinning, ultrathin film preparation, and 3D printing are promising for obtaining biomaterials with patient-specific applications. Here, we provide a review on recent advances and perspectives for synthetic and natural polymers as well as composites in the design of biomaterials. After introducing basic information about biomaterials, we describe the fundamentals of manufacturing techniques and highlight possible biomedical applications.
DOI: 10.6084/m9.figshare.19945294
title: PROCESSING AND APPLICATION OF POLYMERIC BIOMATERIALS: RECENT ADVANCES AND PERSPECTIVES

description: Biomaterials have been intensively investigated due to the increase in the elderly population and high prevalence of several disorders, such as cardiovascular and orthopedic diseases. Polymeric and composite polymeric materials in combination with different processing techniques, such as electrospinning, solution blow spinning, ultrathin film preparation, and 3D printing are promising for obtaining biomaterials with patient-specific applications. Here, we provide a review on recent advances and perspectives for synthetic and natural polymers as well as composites in the design of biomaterials. After introducing basic information about biomaterials, we describe the fundamentals of manufacturing techniques and highlight possible biomedical applications.
DOI: 10.6084/m9.figshare.19945297
title: DEVELOPMENT AND VALIDATION OF A FAST AND SIMPLE HPLC-UV METHOD TO DETERMINE CAFFEINE IN GUARANA (Paullinia cupana) FOOD SUPPLEMENTS

description: Caffeine and guarana are safe foods according to the American (FDA) and Brazilian (ANVISA) health agencies. However, data regarding the composition, quality, and safety of guarana-based food supplements sold in Brazil are limited. Most of the methods used for quantification of caffeine and other guarana chemical markers are based on complex extraction techniques as well as on gradient elution and do not evaluate the matrix effect nor the uncertainty estimation measurement. A simple and selective method for caffeine detection has been developed and validated using HPLC-UV. It shows linearity between 1 and 10 µg mL-1, has a significant matrix effect (p &lt; 0.05) and its expanded uncertainty varies from 6.9 to 16.7%. Other parameters (selectivity, recovery, precision, robustness, limits of detection, and quantification) were satisfactory. The present study has analyzed 30 commercial samples of guarana-based food supplements (powders and capsules). Powder samples have shown an average caffeine level of 25.27 ± 5.20 mg g-1 while capsules 28.53 ± 13.81 mg g-1. No significant difference between the two types of samples has been observed (p &gt; 0.005).