Your browser doesn't support javascript.
loading
Mostrar: 20 | 50 | 100
Resultados 1 - 20 de 1.652
Filtrar
Mais filtros

Intervalo de ano de publicação
1.
Bioessays ; 45(5): e2200215, 2023 05.
Artigo em Inglês | MEDLINE | ID: mdl-36864571

RESUMO

Human cancers comprise an heterogeneous array of diseases with different progression patterns and responses to therapy. However, they all develop within a host context that constrains their natural history. Since it occurs across the diversity of organisms, one can conjecture that there is order in the cancer multiverse. Is there a way to capture the broad range of tumor types within a space of the possible? Here we define the oncospace, a coordinate system that integrates the ecological, evolutionary and developmental components of cancer complexity. The spatial position of a tumor results from its departure from the healthy tissue along these three axes, and progression trajectories inform about the components driving malignancy across cancer subtypes. We postulate that the oncospace topology encodes new information regarding tumorigenic pathways, subtype prognosis, and therapeutic opportunities: treatment design could benefit from considering how to nudge tumors toward empty evolutionary dead ends in the oncospace.


Assuntos
Neoplasias , Humanos , Evolução Biológica , Carcinogênese
2.
Artigo em Inglês | MEDLINE | ID: mdl-38881411

RESUMO

Multidrug resistance proteins type 4 (MRP4) and 5 (MRP5) play pivotal roles in the transport of cyclic nucleotides in various tissues. However, their specific functions within the lower urinary tract remain relatively unexplored. This study aimed to investigate the effect of pharmacological inhibition of MRPs on cyclic nucleotide signaling in isolated pig bladder. The relaxation responses of the bladder were assessed in the presence of the MRP inhibitor, MK571. The temporal changes in intra- and extracellular levels of cAMP and cGMP in stimulated tissues were determined by mass spectrometry. The gene (ABCC4) and protein (MRP4) expression were also determined. MK571 administration resulted in a modest relaxation effect of approximately 26% in carbachol-pre-contracted bladders. The relaxation induced by phosphodiesterase inhibitors such as cilostazol, tadalafil, and sildenafil was significantly potentiated in the presence of MK571. In contrast, no significant potentiation was observed in the relaxation induced by substances elevating cAMP levels or stimulators of soluble guanylate cyclase. Following forskolin stimulation, both intracellular and extracellular cAMP concentrations increased by approximately 15.8-fold and 12-fold, respectively. Similarly, stimulation with tadalafil + BAY 41-2272 resulted in roughly 8.2-fold and 3.4-fold increases in intracellular and extracellular cGMP concentrations, respectively. The presence of MK571 reduced only the extracellular levels of cGMP. This study reveals the presence and function of MRP4 transporters within the porcine bladder and paves the way for future research exploring the role of this transporter in both underactive and overactive bladder disorders.

3.
Chemistry ; 30(2): e202302964, 2024 Jan 08.
Artigo em Inglês | MEDLINE | ID: mdl-37848391

RESUMO

The design of dynamic structures with high recognition host-guest materials capable to host selectively small volatile molecules is an emergent field of research with both fundamental and applied implications. The challenge of exploring novel materials with advanced functionalities has led to the development of dynamic crystalline structures promoted by soft interactions. Here, a new pure organic dynamic framework based on hexakis[60]fullerene that are held together by weak van der Waals interactions is described. This crystalline structure is capable of absorbing and releasing chloroform, through internal structural reorganization. This research provides new insight into the design of organic molecular crystals for selective adsorption applications.

4.
Langmuir ; 2024 Feb 11.
Artigo em Inglês | MEDLINE | ID: mdl-38343280

RESUMO

Thin films of ionic liquids (ILs) have gained significant attention due to their unique properties and broad applications. Extensive research has focused on studying the influence of ILs' chemical composition and substrate characteristics on the structure and morphology of IL films at the nano- and mesoscopic scales. This study explores the impact of carbon-coated surfaces on the morphology and wetting behavior of a series of alkylimidazolium-based ILs. Specifically, this work investigates the effect of carbon coating on the morphology and wetting behavior of short-chain ([C2C1im][NTf2] and [C2C1im][OTf]) and long-chain ([C8C1im][NTf2] and [C8C1im][OTf]) ILs deposited on indium tin oxide (ITO), silver (Ag), and gold (Au) substrates. A reproducible vapor deposition methodology was utilized for the deposition process. High-resolution scanning electron microscopy, atomic force microscopy, and X-ray photoelectron spectroscopy were used to analyze the morphological and structural characteristics of the substrates and obtained IL films. The experimental data revealed that the IL films deposited on carbon-coated Au substrates showed minor changes in their morphology compared to that of the films deposited on clean Au surfaces. However, the presence of carbon coatings on the ITO and Ag surfaces led to significant morphological alterations in the IL films. Specifically, for short-chain ILs, the carbon film surface induced 2D growth of the IL film, followed by subsequent island growth. In contrast, for long-chain ILs deposited on carbon surfaces, layer-by-layer growth occurred without island formation, resulting in highly uniform and coalesced IL films. The extent of morphological changes observed in the IL films was found to be influenced by two crucial factors: the thickness of the carbon film on the substrate surface and the amount of IL deposition.

5.
Clin Exp Rheumatol ; 42(1): 174-177, 2024 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-38179711

RESUMO

OBJECTIVES: To estimate digit circumference and the impact of sex and body mass index (BMI) for the calculation of the Leeds Dactylitis Index (LDI) in psoriatic arthritis (PsA) patients with bilateral dactylitis. METHODS: Digit circumference of the hands and the foot were measured with a dactylometer and were studied according to sex and BMI (divided in 4 weight categories) in healthy Portuguese subjects, using Student's t-test and One-way ANOVA, respectively. The effect size of sex and BMI were calculated using Cohen's d test and Eta squared, respectively. Multiple linear regression was used to calculate the effect of sex and BMI, as well as their interaction, to create a formula to predict digit circumference. RESULTS: Fifty-nine participants (33 women, 26 men) with a mean BMI of 24.8 were included. Men's mean digit circumferences were statistically higher than those of women (p<0.001), with a large sex effect size in most of the digits. Differences in the mean circumference between the four BMI categories were statistically significant (p<0.05) for all digits, with a large BMI effect size. Sex and BMI were independent variables to predict mean digit circumference (p<0.001). A new tool (based on regression analysis) allowing to estimate the circumference of digits for males and females of different BMIs is presented. CONCLUSIONS: Our data allows the calculation of digit circumference for males and females of different BMIs in the Portuguese population; and shows that BMI influences digital circumference supporting BMI inclusion in LDI references tables.


Assuntos
Artrite Psoriásica , Masculino , Humanos , Feminino , Índice de Massa Corporal , Artrite Psoriásica/diagnóstico , Mãos , Análise de Regressão , Circunferência da Cintura
6.
J Phys Chem A ; 128(23): 4674-4684, 2024 Jun 13.
Artigo em Inglês | MEDLINE | ID: mdl-38815182

RESUMO

This work presents a comprehensive study exploring the thermodynamics of the solid phase of a series of phenylimidazoles, encompassing experimental measurements of heat capacity, volatility, and thermal behavior. The influence of successive phenyl group insertions on the imidazole ring on thermodynamic properties and supramolecular behavior was thoroughly examined through the evaluation of 2-phenylimidazole (2-PhI), 4-phenylimidazole (4-PhI), 4,5-diphenylimidazole (4,5-DPhI), and 2,4,5-triphenylimidazole (2,4,5-TPhI). Structural correlations between molecular structure and thermodynamic properties were established. Furthermore, the investigation employed UV-vis spectroscopy and quantum chemical calculations. Additive effects arising from the introduction of phenyl groups were found through the analysis of the solid-liquid and solid-gas equilibria, as well as heat capacities. A good correlation emerged between the thermodynamic properties of sublimation and the molar volume of the unit cell, evident across 2-PhI, 4,5-DPhI, and 2,4,5-TPhI. In contrast to its isomer 2-PhI, 4-PhI exhibited greater cohesive energy due to the stronger N-H···N intermolecular interactions, leading to the disruption of coplanar geometry in the 4-PhI molecules. The observed higher entropies of phase transition (fusion and sublimation) are consistent with the higher structural order observed in the crystalline lattice of 4-PhI.

7.
Graefes Arch Clin Exp Ophthalmol ; 262(6): 1883-1897, 2024 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-38189974

RESUMO

PURPOSE: Retinitis pigmentosa (RP) comprises a genetically and clinically heterogeneous group of inherited retinal degenerations, where 20-30% of patients exhibit extra-ocular manifestations (syndromic RP). Understanding the genetic profile of RP has important implications for disease prognosis and genetic counseling. This study aimed to characterize the genetic profile of syndromic RP in Portugal. METHODS: Multicenter, retrospective cohort study. Six Portuguese healthcare providers identified patients with a clinical diagnosis of syndromic RP and available genetic testing results. All patients had been previously subjected to a detailed ophthalmologic examination and clinically oriented genetic testing. Genetic variants were classified according to the American College of Medical Genetics and Genomics; only likely pathogenic or pathogenic variants were considered relevant for disease etiology. RESULTS: One hundred and twenty-two patients (53.3% males) from 100 families were included. Usher syndrome was the most frequent diagnosis (62.0%), followed by Bardet-Biedl (19.0%) and Senior-Løken syndromes (7.0%). Deleterious variants were identified in 86/100 families for a diagnostic yield of 86.0% (87.1% for Usher and 94.7% for Bardet-Biedl). A total of 81 genetic variants were identified in 25 different genes, 22 of which are novel. USH2A and MYO7A were responsible for most type II and type I Usher syndrome cases, respectively. BBS1 variants were the cause of Bardet-Biedl syndrome in 52.6% of families. Best-corrected visual acuity (BCVA) records were available at baseline and last visit for 99 patients (198 eyes), with a median follow-up of 62.0 months. The mean BCVA was 56.5 ETDRS letters at baseline (Snellen equivalent ~ 20/80), declining to 44.9 ETDRS letters (Snellen equivalent ~ 20/125) at the last available follow-up (p < 0.001). CONCLUSION: This is the first multicenter study depicting the genetic profile of syndromic RP in Portugal, thus contributing toward a better understanding of this heterogeneous disease group. Usher and Bardet-Biedl syndromes were found to be the most common types of syndromic RP in this large Portuguese cohort. A high diagnostic yield was obtained, highlighting current genetic testing capabilities in providing a molecular diagnosis to most affected individuals. This has major implications in determining disease-related prognosis and providing targeted genetic counseling for syndromic RP patients in Portugal.


Assuntos
Testes Genéticos , Mutação , Retinose Pigmentar , Humanos , Retinose Pigmentar/genética , Retinose Pigmentar/diagnóstico , Retinose Pigmentar/epidemiologia , Portugal/epidemiologia , Masculino , Feminino , Estudos Retrospectivos , Pessoa de Meia-Idade , Adulto , Adolescente , Adulto Jovem , Criança , Idoso , Linhagem , Síndromes de Usher/genética , Síndromes de Usher/diagnóstico , Síndromes de Usher/epidemiologia , Pré-Escolar , Análise Mutacional de DNA , Seguimentos , DNA/genética , Proteínas do Olho/genética
8.
Chem Biodivers ; 21(2): e202301407, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-38116922

RESUMO

Melipona subnitida (Ducke, 1911), a species of stingless bee, popularly known as Jandaíra, has a wide distribution in the Brazilian Northeast region, being an important pollinator of the Caatinga biome. This bee produces products such as honey, geopropolis, pollen (saburá) and wax that are traditionally used for therapeutic purposes and some studies report the biological properties, as well as its chemical composition. This review aimed to select, analyze and gather data published in the literature focusing on the chemical profile and bioactivities described for M. subnitida products. Data collection was carried out through the Capes Journal Portal platform, using the following databases: Web of Science, Scopus, and PubMed. Original articles published in English and Portuguese were included, with no time limitation. The chemical composition of M. subnitida products has been investigated through chromatographic analysis, demonstrating the presence of a variety of phenolic compounds, such as flavonoids and phenylpropanoids, among other classes of secondary metabolites. These products also have several biological activities, including antioxidant, healing, antinociceptive, anti-inflammatory, antidepressant, antidyslipidemic, antiobesity, antifungal, antibacterial and prebiotic. Among the biological activities reported, the antioxidant activity was the most investigated. These data show that products derived from the stingless bee M. subnitida have promising bioactive compounds. This review provides useful information about the bioactivities and chemical profile of Melipona subnitida bee products, and a direction for future research, which should focus on understanding the mechanisms of action associated with the already elucidated pharmacological activities, as well as the bioactive properties of the main isolate's constituents identified in the chemical composition of these products.


Assuntos
Mel , Abelhas , Animais , Mel/análise , Antibacterianos/farmacologia , Antioxidantes/farmacologia , Fenóis/análise , Antifúngicos
9.
Chem Soc Rev ; 52(2): 705-727, 2023 Jan 25.
Artigo em Inglês | MEDLINE | ID: mdl-36484276

RESUMO

Coordination complexes based on transition metal ions displaying [Ar]3d4-3d7 electronic configurations can undergo the likely most spectacular switchable phenomena found in molecular coordination chemistry, the well-known Spin Crossover (SCO). SCO phenomena is a detectable, reproducible and reversible switch that occurs between the high spin (HS) and low spin (LS) electronic states of the transition metal actuated by different stimuli (i.e. light, temperature, pressure, the presence of an analyte). Moreover, the occurrence of SCO phenomena causes different outputs, one of them being a colour change. Altogether, an analyte in gas form could be detected by naked eye once it has triggered the corresponding HS ↔ LS transition. This vapochromic effect could be used to detect volatile molecules using a low-cost technology, including harmful chemical substances, gases and/or volatile organic compounds (VOCs) that are present in our environment, in our home or at our workplace. The present review condenses all reported iron coordination compounds where the colour change induced by a given molecule in its gas form is coupled to a HS ↔ LS spin transition. Special emphasis has been made on describing the nature of the post-synthetic modification (PSM) taking place in the material upon the analyte uptake. In this case, three types of PSM can be distinguished: based on supramolecular contacts and/or leading to a coordinative or covalent bond. In the latter, a colour change not only indicates the switch of the spin state in the material but also the formation of a new compound with different properties. It is important to indicate that some of the SCO coordination compounds discussed in the current report have been part of other spin crossover reviews, that have gathered thermally induced SCO compounds and the influence of guest molecules on the SCO behaviour. However, in the majority of examples in these reviews, the change of colour upon the uptake of analytes is not associated with a spin transition at room temperature. In addition, the observed colour variations have been mainly discussed in terms of host-guest interactions, when they can also be induced by a PSM taking place in different sites of the molecule, like the Fe(II) coordination sphere or by chemically altering its inorganic and/or organic linkers. Therefore, we present here for the first time an exhaustive compilation of all systems in which the interaction between the coordination compounds and the vapour analytes leads to a colour change due to a spin transition in the metal centre at room temperature.

10.
Nutr Health ; : 2601060241248716, 2024 Apr 23.
Artigo em Inglês | MEDLINE | ID: mdl-38650585

RESUMO

Aim: To assess the effect of cashew nut flour on the hematological parameters of children living with HIV-AIDS. Method: A 32-week randomized, blind clinical trial conducted at a specialized outpatient clinic. Children aged 2-12 years were allocated to intervention groups (IGs) (n = 11) receiving 12 g/day of cashew nut flour and control groups (CGs) (n = 9) receiving 12 g/day of carboxymethyl cellulose. Parameters of erythrocytes, leukocytes, platelets, and lipid profiles were evaluated. Results: In the IG, the elevation and reduction of leukocyte and lipid profile biomarkers, respectively, were not statistically significant (p > 0.05). A clinically and statistically significant increase in mean corpuscular hemoglobin concentration was observed in the CG (p = 0.018), with a large effect size (Cohen's d = 0.9). There were no statistically significant changes in platelet counts among participants (p = 0.18). The effect size for white blood cell count, low-density lipoprotein cholesterol, very low-density lipoprotein, and triglycerides was moderate in the IG compared to the CG. Conclusion: Cashew nut flour supplementation may increase levels of leukocytes and lipid profile parameters in children living with HIV. Brazilian Clinical Trials Registry (REBEC): U1111.1276.6591.

11.
J Environ Manage ; 351: 119994, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-38160550

RESUMO

The upcycling strategy is an approach that includes the conversion of waste into new higher value-added products. This study reports on a new methodology for the environmentally friendly synthesis of MFe2O4 spinel nanoferrites (M = Co, Cu, Fe and Mn) to be used as catalysts applied in the upcycling method. Thus, the reduction of 4-nitrophenol (4-NP), methyl orange, and methyl red to commercially valuable compounds was evaluated, as well as the simultaneous generation of hydrogen in a short time. Therefore, an eco-friendly synthesis was proposed, according to the 12 principles of green chemistry and sustainability. Product were obtained with satisfactory properties in terms of crystallinity, magnetic particle size, and magnetization. The materials exhibited excellent performance in catalytic reduction of 4-NP, whose reduction time decreased in the order MnFe2O4 > Fe3O4 > CoFe2O4 > CuFe2O4. This behavior highlighted the CuFe2O4 nanoferrite, which achieved 4-NP reduction in just 10 s. It proved that it could also be reused for 10 consecutive cycles while maintaining its crystalline structure. The catalyst was also effective in the reduction of azo dyes and subsequent production of substituted aromatic compounds suitable for use in chemical processes. Under the optimized conditions, the green CuFe2O4 catalyst was effective in producing hydrogen by hydrolysis. HGR and activation energy (Ea) values were of the order of 19,600 mL g-1 min-1 and 25.5 kJ mol-1, respectively. The results demonstrated the potential of this simple strategy for the environmental pollutant elimination and power generation.


Assuntos
Poluentes Ambientais , Magnetismo
12.
J Environ Sci Health B ; 59(3): 98-111, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38297504

RESUMO

Argentina stands as one of the leading consumers of herbicides. In a laboratory incubation experiment, the persistence and production of degradation metabolites of Atrazine, 2,4-D, and Glyphosate were investigated in a loamy clay soil under two contrasting agricultural practices: continuous soybean cultivation (T1) and intensified rotations with grasses and legumes (T2). The soils were collected from a long-term no-till trial replicating the influence of the meteorological conditions in the productive region. The soil was enriched with diluted concentrations of 6.71, 9.95, and 24 mg a.i./kg-1 of soil for the respective herbicides, equivalent to annual doses commonly used in the productive region. Samples were taken at intervals of 0, 0.5, 1, 2, 4, 6, 8, 16, 32, and 64 days, and analysis was conducted using high-resolution liquid chromatography UPLC MS/MS. An optimal fit to the first-order kinetic model was observed for each herbicide in both rotations, resulting in relatively short half-lives. Intensified crop sequences favored the production of biotic degradation metabolites. The impact of the high frequency of soybean cultivation revealed a trend of soil acidification and a reduced biological contribution to attenuation processes in soil contamination.


Assuntos
Atrazina , Herbicidas , Poluentes do Solo , Atrazina/análise , Glifosato , Solo/química , Argentina , Espectrometria de Massas em Tandem , Poluentes do Solo/análise , Herbicidas/química , Glycine max , Produção Agrícola , Ácido 2,4-Diclorofenoxiacético
13.
J Vasc Bras ; 23: e20230077, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38562125

RESUMO

Background: Arterialization of the dorsal venous arch of the foot is a technique indicated in cases of critical lower limb ischemia that do not have a distal bed that is adequate to enable conventional treatment such as revascularization, angioplasty, or clinical treatment. Objectives: The purpose of this study is to present the result of arterialization of the venous arch of the foot in 16 patients who underwent treatment with this technique. Methods: This is a cross-sectional retrospective descriptive analytical study based on a review of the medical records of 16 patients who underwent arterialization of the dorsal venous arch of the foot for limb salvage from January 2016 to January 2021. Results: Four (25%) of the 16 patients who underwent arterialization of the venous arch of the foot underwent a major amputation during the same hospital stay and one patient (6.25%) had a major amputation within 6 months. The other 11 patients (68.75%) had their limbs preserved, with 10 undergoing minor amputations (toes and forefoot) and one patient having no additional procedures. Conclusions: We conclude that the technique of arterialization of the dorsal venous arch of the foot should be considered in selected cases. It is a valid alternative for limb salvage when conventional treatment is impossible.

14.
Catheter Cardiovasc Interv ; 101(3): 579-586, 2023 02.
Artigo em Inglês | MEDLINE | ID: mdl-36640416

RESUMO

One limitation to transradial access (TRA) is the occurrence of spasms (RAS), for which the use of prophylactic medications is recommended. Improvement in TRA material combined with the increase in operators' expertise, might mitigate this benefit. We assess the effect of preventive nitroglycerin on RAS during TRA, evaluating the role of the operator's experience. Patients received 500 µg nitroglycerin or placebo. The operator's expertise was classified as: inexperienced (I), intermediate (M), and experienced (E). 2040 patients were included. Prophylactic use of nitroglycerin did not reduce RAS (10.8% vs. 13.4% (placebo), p = 0.07). RAS incidence was 14.5% in I, 12.5% in M, and 9.7% in E (p = 0.01). In group I, nitroglycerin reduced RAS (17.4% vs. 11.1%, p = 0.04), which was not observed in other groups. Overall, nitroglycerin does not prevent RAS, which is more common among inexperienced operators. More experienced operators could abolish preventive nitroglycerin use.


Assuntos
Nitroglicerina , Vasodilatadores , Humanos , Artéria Radial , Resultado do Tratamento , Cateterismo Cardíaco/efeitos adversos , Espasmo/diagnóstico , Espasmo/etiologia , Espasmo/prevenção & controle
15.
Physiol Plant ; 175(1): e13847, 2023 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-36562612

RESUMO

We investigated SNPs in alternative oxidase (AOX) genes and their connection to ecotype origins (climate, altitude, and rainfall) by using genomic data sets of Arabidopsis and rice populations from 1190 and 90 ecotypes, respectively. Parameters were defined to detect non-synonymous SNPs in the AOX ORF, which revealed amino acid (AA) changes in AOX1c, AOX1d, and AOX2 from Arabidopsis and AOX1c from rice in comparison to AOX references from Columbia-0 and Japonica ecotypes, respectively. Among these AA changes, Arabidopsis AOX1c_A161E&G165R and AOX1c_R242S revealed a link to high rainfall and high altitude, respectively, while all other changes in Arabidopsis and rice AOX was connected to high altitude and rainfall. Comparative 3D modeling showed that all mutant AOX presented structural differences in relation to the respective references. Molecular docking analysis uncovered lower binding affinity values between AOX and the substrate ubiquinol for most of the identified structures compared to their reference, indicating better enzyme-substrate binding affinities. Thus, our in silico data suggest that the majority of the AA changes found in the available ecotypes will confer better enzyme-subtract interactions and thus indicate environment-related, more efficient AOX activity.


Assuntos
Arabidopsis , Oryza , Arabidopsis/metabolismo , Oryza/metabolismo , Ecótipo , Altitude , Simulação de Acoplamento Molecular , Proteínas de Plantas/metabolismo , Proteínas Mitocondriais/metabolismo
16.
Inorg Chem ; 62(17): 6779-6785, 2023 May 01.
Artigo em Inglês | MEDLINE | ID: mdl-37079909

RESUMO

Tethered ruthenium(II) complexes [Ru(η6:κ1-arene:N)Cl2] (where arene:N is 2-aminobiphenyl (1) and 2-benzylpyridine (2)) can convert into their open-tethered chlorido counterparts [Ru(η6-arene:NH)Cl3], 1·HCl and 2·HCl, at room temperature via solid-state reaction in the presence of HCl vapors. The reaction is accompanied by a change in color, is fully reversible, and crystallinity is maintained in both molecular materials. Organoruthenium tethers are presented as nonporous materials capable of capturing and releasing HCl reversibly in the crystalline solid state.

17.
Phys Chem Chem Phys ; 25(16): 11338-11349, 2023 Apr 26.
Artigo em Inglês | MEDLINE | ID: mdl-37013666

RESUMO

We study the binding mechanism of CO and CO2 in the porous spin-crossover compound Fe(pz)[Pt(CN)4] by combining neutron diffraction (ND), inelastic neutron scattering (INS) and density-functional theory (DFT) calculations. Two adsorption sites are identified, above the open-metal site and between the pyrazine rings. For CO adsorption, the guest molecules are parallel to the neighboring gas molecules and perpendicular to the pyrazine planes. For CO2, the molecules adsorbed on-top of the open-metal site are perpendicular to the pyrazine rings and those between the pyrazines are almost parallel to them. These configurations are consistent with the INS data, which are in good agreement with the computed generalized phonon density of states. The most relevant signatures of the binding occur in the spectral region around 100 cm-1 and 400 cm-1. The first peak blue-shifts for both CO and CO2 adsorption, while the second red-shifts for CO and remains nearly unchanged for CO2. These spectral changes depend both from steric effects and the nature of the interaction. The interpretation of the INS data as supported by the computed binding energy and the molecular orbital analysis are consistent with a physisorption mechanism for both gases. This work shows the strength of the combination of neutron techniques and DFT calculations to characterize in detail the gas adsorption mechanism in this type of materials.

18.
Chem Biodivers ; 20(12): e202301365, 2023 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-37926679

RESUMO

Quinones are natural products widely distributed in nature, which are involved in stages of several vital biological processes, with mostly having a variety of pharmacological properties. The main groups comprising most of these compounds are benzoquinones, naphthoquinones, anthraquinones, and phenanthraquinones. Quinone isolation has been a focus of study around the world in recent years; for this reason, this study approaches the junction of natural quinones identified by 13 C Nuclear Magnetic Resonance (NMR) spectroscopic analytical techniques. The methodology used to obtain the data collected articles from various databases on quinones from 2000 to 2022. As a result, 137 compounds were selected, among which 70 were characterized for the first time in the period investigated; moreover, the study also discusses the biosynthetic pathways of quinones and the pharmacological activities of the compounds found, giving an overview of the various applications of these compounds.


Assuntos
Naftoquinonas , Quinonas , Quinonas/farmacologia , Quinonas/química , Benzoquinonas/química , Naftoquinonas/química , Antraquinonas/química , Espectroscopia de Ressonância Magnética
19.
Chem Biodivers ; 20(7): e202300536, 2023 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-37335297

RESUMO

In this study, twelve campesterol derivatives (2-13) were prepared by esterification reaction at the hydroxy group in C-3 and catalytic hydrogenation at the carbon-carbon double bond in C-5(6). All obtained compounds were characterized by IR, 1 H-NMR, 13 C-NMR, and MS spectra. Campesterol (1) and its derivatives (2-13) were evaluated in vitro against Staphylococcus aureus (ATCC 6538), Streptococcus mutans (ATCC 0046), Escherichia coli (ATCC 10536), Pseudomonas aeruginosa (ATCC 15442), and Klebsiella pneumoniae (ATCC 10031) using the microdilution method. Among tested compounds, 4, 6, 9, 11, 12, and 13 displayed the best antibacterial activity. Moreover, to support the antibacterial activity experiments, the investigation of molecular interactions of more active compounds, and also compound 1 and neomycin, used as starting material and positive control, respectively, at the binding site of the target proteins was performed using molecular docking simulations. Four compounds (7, 9, 10 and 11) are herein described for the first time.


Assuntos
Antibacterianos , Fitosteróis , Simulação de Acoplamento Molecular , Testes de Sensibilidade Microbiana , Antibacterianos/farmacologia , Antibacterianos/química
20.
Sensors (Basel) ; 23(11)2023 May 27.
Artigo em Inglês | MEDLINE | ID: mdl-37299854

RESUMO

Physical fatigue reduces productivity and quality of work while increasing the risk of injuries and accidents among safety-sensitive professionals. To prevent its adverse effects, researchers are developing automated assessment methods that, despite being highly accurate, require a comprehensive understanding of underlying mechanisms and variables' contributions to determine their real-life applicability. This work aims to evaluate the performance variations of a previously developed four-level physical fatigue model when alternating its inputs to have a comprehensive view of the impact of each physiological variable on the model's functioning. Data from heart rate, breathing rate, core temperature and personal characteristics from 24 firefighters during an incremental running protocol were used to develop the physical fatigue model based on an XGBoosted tree classifier. The model was trained 11 times with different input combinations resulting from alternating four groups of features. Performance measures from each case showed that heart rate is the most relevant signal for estimating physical fatigue. Breathing rate and core temperature enhanced the model when combined with heart rate but showed poor performance individually. Overall, this study highlights the advantage of using more than one physiological measure for improving physical fatigue modelling. The findings can contribute to variables and sensor selection in occupational applications and as the foundation for further field research.


Assuntos
Bombeiros , Humanos , Fadiga , Monitorização Fisiológica , Eficiência , Frequência Cardíaca
SELEÇÃO DE REFERÊNCIAS
DETALHE DA PESQUISA