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1.
Water Sci Technol ; 89(8): 2105-2117, 2024 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-38678412

RESUMO

Photodynamic processes have found widespread application in therapies. These processes involve photosensitizers (PSs) that, when excited by specific light wavelengths and in the presence of molecular oxygen, generate reactive oxygen species (ROS), that target cells leading to inactivation. Photodynamic action has gained notable attention in environmental applications, particularly against pathogens and antibiotic-resistant bacteria (ARB) that pose a significant challenge to public health. However, environmental matrices frequently encompass additional contaminants and interferents, including microplastics (MPs), which are pollutants of current concern. Their presence in water and effluents has been extensively documented, highlighting their impact on conventional treatment methods, but this information remains scarce in the context of photodynamic inactivation (PDI) setups. Here, we described the effects of polyvinyl chloride (PVC) microparticles in PDI targeting Staphylococcus aureus and its methicillin-resistant strain (MRSA), using curcumin as a PS under blue light. The presence of PVC microparticles does not hinder ROS formation; however, depending on its concentration, it can impact bacterial inactivation. Our results underscore that PDI remains a potent method for reducing bacterial concentrations in water and wastewater containing ARB, even in highly contaminated scenarios with MPs.


Assuntos
Staphylococcus aureus Resistente à Meticilina , Microplásticos , Cloreto de Polivinila , Staphylococcus aureus , Cloreto de Polivinila/química , Staphylococcus aureus Resistente à Meticilina/efeitos dos fármacos , Staphylococcus aureus Resistente à Meticilina/efeitos da radiação , Staphylococcus aureus/efeitos dos fármacos , Staphylococcus aureus/efeitos da radiação , Espécies Reativas de Oxigênio/metabolismo , Fármacos Fotossensibilizantes/farmacologia , Fármacos Fotossensibilizantes/química
2.
Zootaxa ; 5404(1): 76-101, 2024 Jan 25.
Artigo em Inglês | MEDLINE | ID: mdl-38480406

RESUMO

Three new species of Tetrapedia Klug, 1810 (Apidae) from Central Brazil are described and illustrated: Tetrapedia marina sp. nov., Tetrapedia tereza sp. nov., and Tetrapedia bruno sp. nov. Additionally, a key to the 22 species of Tetrapedia known from Brazil is provided. The lectotype of T. clypeata Friese is designated to establish the species name.


Assuntos
Himenópteros , Abelhas , Animais , Brasil , Distribuição Animal
3.
Environ Sci Pollut Res Int ; 31(12): 18281-18295, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-37837598

RESUMO

Recently, the increasing prevalence of solar energy in power and energy systems around the world has dramatically increased the importance of accurately predicting solar irradiance. However, the lack of access to data in many regions and the privacy concerns that can arise when collecting and transmitting data from distributed points to a central server pose challenges to current predictive techniques. This study proposes a global solar radiation forecasting approach based on federated learning (FL) and convolutional neural network (CNN). In addition to maintaining input data privacy, the proposed procedure can also be used as a global supermodel. In this paper, data related to eight regions of Iran with different climatic features are considered as CNN input for network training in each client. To test the effectiveness of the global supermodel, data related to three new regions of Iran named Abadeh, Jarqavieh, and Arak are used. It can be seen that the global forecasting supermodel was able to forecast solar radiation for Abadeh, Jarqavieh, and Arak regions with 95%, 92%, and 90% accuracy coefficients, respectively. Finally, in a comparative scenario, various conventional machine learning and deep learning models are employed to forecast solar radiation in each of the study regions. The results of the above approaches are compared and evaluated with the results of the proposed FL-based method. The results show that, since no training data were available from regions of Abadeh, Jarqavieh, and Arak, the conventional methods were not able to forecast solar radiation in these regions. This evaluation confirms the high ability of the presented FL approach to make acceptable predictions while preserving privacy and eliminating model reliance on training data.


Assuntos
Energia Solar , Humanos , Irã (Geográfico) , Aprendizado de Máquina , Redes Neurais de Computação
4.
Front Chem ; 11: 1267634, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37795387

RESUMO

Introduction: The green revolution model that is followed in the Brazilian Cerrado is dependent on mechanization, chemical fertilization for soil dressing and correction, and the use of herbicides. Paraquat is a methyl viologen herbicide marketed as bipyridylium dichloride salts and used (in low doses) to combat weeds in their post-emergence stage. It is a non-selective pesticide that causes the peroxidation of the lipids that make up the cell membrane, and when it comes into contact with foliage, it results in the death of the plant. Methods: The effect of water molecules co-crystallized in Paraquat salt structures was analyzed in anhydrous, dihydrate, and trihydrate forms to understand those physicochemical properties in its redox activity. The frontier molecular orbitals were also carried out using DFT to obtain the chemical reactivity of the bipyridylium cation. Finally, the supramolecular arrangements were evaluated to analyze the physicochemical stability and acquire insights on superoxide anions. Results and discussion: The electronic structure indicated that the BP cation presents an acidic character due to its low ELUMO value, while the salt has a more basic character due to its high EHOMO value. For this reason, the BP ion is more susceptible to reduction during the weeds' photosynthesis process. During the process of plant photosynthesis, PQ is reduced to form a stable radical cation. In the supramolecular arrangement, the presence of water molecules increases the number of strong H-bonds, while the weak/moderate H-bonds are stabilized. PQ's toxic effects are observed in wildlife, domesticated animals, human populations, and ecosystems. The influence of PQ on the terrestrial environment is limited because of the soil adsorption capacity associated with good agricultural practices. The current use of good agricultural practices in the Cerrado seems not to prevent the environmental impacts of herbicides like PQ because it aims for the expansion and profitability of large-scale farming based on input-intensive practices instead of sustainable agriculture processes.

5.
Trop Med Infect Dis ; 8(9)2023 Aug 29.
Artigo em Inglês | MEDLINE | ID: mdl-37755891

RESUMO

Leishmaniasis is a disease caused by protozoa of the genus Leishmania. Treatment options are limited, and there are frequent cases of treatment failure and clinical relapse. To understand these phenomena better, a systematic review was conducted, considering studies published between 1990 and 2021 in Portuguese, English, and Spanish. The review included 64 articles divided into three categories. Case reports (26 articles) focused on treatment failure and clinical relapse in cutaneous leishmaniasis patients (47.6%), primarily affecting males (74%) and children (67%), regardless of the clinical manifestation. Experimental studies on the parasite (19 articles), particularly with L. major (25%), indicated that alterations in DNA and genic expression (44.82%) played a significant role in treatment failure and clinical relapse. Population data on the human host (19 articles) identified immunological characteristics as the most associated factor (36%) with treatment failure and clinical relapse. Each clinical manifestation of the disease presented specificities in these phenomena, suggesting a multifactorial nature. Additionally, the parasites were found to adapt to the drugs used in treatment. In summary, the systematic review revealed that treatment failure and clinical relapse in leishmaniasis are complex processes influenced by various factors, including host immunology and parasite adaptation.

6.
Sensors (Basel) ; 23(18)2023 Sep 05.
Artigo em Inglês | MEDLINE | ID: mdl-37765728

RESUMO

Indoor agriculture is emerging as a promising approach for increasing the efficiency and sustainability of agri-food production processes. It is currently evolving from a small-scale horticultural practice to a large-scale industry as a response to the increasing demand. This led to the appearance of plant factories where agri-food production is automated and continuous and the plant environment is fully controlled. While plant factories improve the productivity and sustainability of the process, they suffer from high energy consumption and the difficulty of providing the ideal environment for plants. As a small step to address these limitations, in this article we propose to use internet of things (IoT) technologies and automatic control algorithms to construct an energy-efficient remote control architecture for grow lights monitoring in indoor farming. The proposed architecture consists of using a master-slave device configuration in which the slave devices are used to control the local light conditions in growth chambers while the master device is used to monitor the plant factory through wireless communication with the slave devices. The devices all together make a 6LoWPAN network in which the RPL protocol is used to manage data transfer. This allows for the precise and centralized control of the growth conditions and the real-time monitoring of plants. The proposed control architecture can be associated with a decision support system to improve yields and quality at low costs. The developed method is evaluated in emulation software (Contiki-NG v4.7),its scalability to the case of large-scale production facilities is tested, and the obtained results are presented and discussed. The proposed approach is promising in dealing with control, cost, and scalability issues and can contribute to making smart indoor agriculture more effective and sustainable.

7.
Int J Biol Macromol ; 253(Pt 5): 127085, 2023 Dec 31.
Artigo em Inglês | MEDLINE | ID: mdl-37774819

RESUMO

This study aimed to investigate the application of biopolymeric materials (chitosan, gelatin, and pomegranate peel extract as photosensitizer) and antimicrobial photodynamic therapy (aPDT) on the physicochemical and microbial safety of strawberries. The photosensitizer potential of the materials was confirmed by a light-dose-dependent photobleaching profile. The application of light (525 nm; 50 J cm-2) decreased by >2 log CFU mL-1 the survival of Staphylococcus aureus on the surface of the photoactive-biopolymeric films. Moreover, the materials did not present in vivo cytotoxicity using Danio rerio (Zebrafish) as well as cytophytotoxic, genotoxic, or mutagenic potentials against Allium cepa plant model, which points out their safety to be used as films without posing a risk to the humans and the environment. The photoactive-polymeric coatings were able to maintain the strawberries weight, and the association with green light was 100 % effective in delaying fungal contamination. These coated-strawberries presented a significant reduction in S. aureus survival after light application (5.47-4.34 log CFU mL-1). The molecular level analysis of the photoactive compound cyanidin-3-glucoside indicates absorption on UV-Vis consistent with aPDT action. Therefore, this study showed that the antimicrobial effects of aPDT combined with photoactive-biopolymeric coatings were enhanced, while the quality of the strawberries was maintained.


Assuntos
Anti-Infecciosos , Quitosana , Fragaria , Punica granatum , Humanos , Animais , Quitosana/farmacologia , Quitosana/química , Punica granatum/química , Fragaria/microbiologia , Fármacos Fotossensibilizantes , Gelatina , Staphylococcus aureus , Peixe-Zebra , Anti-Infecciosos/farmacologia , Anti-Infecciosos/química , Extratos Vegetais/farmacologia , Extratos Vegetais/química
8.
Sci Rep ; 13(1): 14474, 2023 09 02.
Artigo em Inglês | MEDLINE | ID: mdl-37660141

RESUMO

Stingless bees are major flower visitors in the tropics, but their foraging preferences and behavior are still poorly understood. Studying stingless bee interactions with angiosperms is methodologically challenging due to the high tropical plant diversity and inaccessibility of upper canopy flowers in forested habitats. Pollen DNA metabarcoding offers an opportunity of assessing floral visitation efficiently and was applied here to understand stingless bee floral resources spectra and foraging behavior. We analyzed pollen and honey from nests of three distantly related stingless bee species, with different body size and social behavior: Melipona rufiventris, Scaptotrigona postica and Tetragonisca angustula. Simultaneously, we evaluate the local floristic components through seventeen rapid botanical surveys conducted at different distances from the nests. We discovered a broad set of explored floral sources, with 46.3 plant species per bee species in honey samples and 53.67 in pollen samples. Plant families Myrtaceae, Asteraceae, Euphorbiaceae, Melastomataceae and Malpighiaceae dominated the records, indicating stingless bee preferences for abundant resources that flowers of these families provide in the region. Results also reinforce the preference of stingless bees for forest trees, even if only available at long distances. Our high-resolution results encourage future bee-plant studies using pollen and honey metabarcoding in hyper-diverse tropical environments.


Assuntos
Asteraceae , Mel , Abelhas , Animais , Pólen , Comportamento Social , Tamanho Corporal
9.
J Mol Model ; 29(8): 241, 2023 Jul 12.
Artigo em Inglês | MEDLINE | ID: mdl-37436478

RESUMO

CONTEXT: The design and synthesis of safe and highly active sulfonylurea herbicides is still a challenge. Therefore, following some principles of structure-activity relationship (SAR) of sulfonylurea herbicides, this work focuses on evaluating two sulfonylurea derivatives bearing electron-withdrawing substituents, namely, -(CO)OCH3 and -NO2 on the aryl group, on herbicidal activity. To understand the effects caused by the substituent groups, the molecular and electronic structures of the sulfonylureas were evaluated by density functional theory. Likewise, the crystalline supramolecular arrangements of both compounds were analyzed by Hirshfeld surface, QTAIM, and NBO, with the aim of verifying changes in intermolecular interactions caused by substituent groups. Finally, through a toxicophoric analysis, we were able to predict the interacting groups in their biological target, acetolactate synthase, and verify the interactions with the binding site. METHODS: All theoretical calculations were conducted using the highly parameterized empirical exchange-correlation functional M06-2X accompanied by the diffuse and polarized basis set 6-311++G(d,p). The atomic coordinates were obtained directly from the crystalline structures, and from the energies of the frontier molecular orbitals (HOMO and LUMO), chemical descriptors were obtained that indicated the influence of the functional groups in the sulfonylureas on the reactivity of the molecules. The intermolecular interactions in the crystals were analyzed using the Hirshfeld, QTAIM, and NBO surfaces. Toxicophoric modeling was performed by the PharmaGist webserver and molecular docking calculations were performed by the GOLD 2022.1.0 software package so that the ligand was fitted to the binding site in a 10 Å sphere. For this, genetic algorithm parameters were used using the ChemPLP scoring function for docking and ASP for redocking.


Assuntos
Acetolactato Sintase , Herbicidas , Simulação de Acoplamento Molecular , Modelos Moleculares , Acetolactato Sintase/química , Acetolactato Sintase/metabolismo , Herbicidas/química , Herbicidas/farmacologia , Compostos de Sulfonilureia/química , Compostos de Sulfonilureia/farmacologia , Pirimidinas
10.
Photodiagnosis Photodyn Ther ; 43: 103654, 2023 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-37308043

RESUMO

Antimicrobial photodynamic therapy (aPDT) is an alternative tool to commercial antibiotics for the inactivation of pathogenic bacteria (e.g., S. aureus). However, there is still a lack of understanding of the molecular modeling of the photosensitizers and their mechanism of action through oxidative pathways. Herein, a combined experimental and computational evaluation of curcumin as a photosensitizer against S. aureus was performed. The radical forms of keto-enol tautomers and the energies of curcumin's frontier molecular orbitals were evaluated by density functional theory (DFT) to point out the photodynamic action as well as the photobleaching process. Furthermore, the electronic transitions of curcumin keto-enol tautomers were undertaken to predict the transitions as a photosensitizer during the antibacterial photodynamic process. Moreover, molecular docking was used to evaluate the binding affinity with the S. aureus tyrosyl-tRNA synthetase as the proposed a target for curcumin. In this regard, the molecular orbital energies show that the curcumin enol form has a character of 4.5% more basic than the keto form - the enol form is a more promising electron donor than its tautomer. Curcumin is a strong electrophile, with the enol form being 4.6% more electrophilic than its keto form. In addition, the regions susceptible to nucleophilic attack and photobleaching were evaluated by the Fukui function. Regarding the docking analysis, the model suggested that four hydrogen bonds contribute to the binding energy of curcumin's interaction with the ligand binding site of S. aureus tyrosyl-tRNA synthetase. Finally, residues Tyr36, Asp40, and Asp177 contact curcumin and may contribute to orienting the curcumin in the active area. Moreover, curcumin presented a photoinactivation of 4.5 log unit corroborating the necessity of the combined action of curcumin, light, and O2 to promote the photooxidation damage of S. aureus. These computational and experimental data suggest insights regarding the mechanism of action of curcumin as a photosensitizer to inactivate S. aureus bacteria.


Assuntos
Curcumina , Staphylococcus aureus Resistente à Meticilina , Fotoquimioterapia , Tirosina-tRNA Ligase , Curcumina/farmacologia , Curcumina/química , Fármacos Fotossensibilizantes/farmacologia , Fotoquimioterapia/métodos , Staphylococcus aureus , Simulação de Acoplamento Molecular , Antibacterianos/farmacologia
11.
Polymers (Basel) ; 15(3)2023 Jan 28.
Artigo em Inglês | MEDLINE | ID: mdl-36771965

RESUMO

Poly(butylene adipate-co-terephthalate) (PBAT), a biodegradable flexible, and tough polymer is herein used, for the first time, to encapsulate and protect isocyanate derivatives. Isocyanates are essential building blocks widely employed in the chemical industry for the production of high-performing materials. Microencapsulation of isocyanates eliminates the risks associated with their direct handling and protects them from moisture. In light of this, and having in mind eco-innovative products and sustainability, we present a straightforward process to encapsulate isophorone diisocyanate (IPDI) using this biodegradable polymer. Spherical and core-shell microcapsules (MCs) were produced by an emulsion system combined with the solvent evaporation method. The MCs present a regular surface, without holes or cracks, with a thin shell and high isocyanate loadings, up to 79 wt%. Additionally, the MCs showed very good isocyanate protection if not dispersed in organic or aqueous solutions. Effects of various process parameters were systematically studied, showing that a higher stirring speed (1000 rpm) and emulsifier amount (2.5 g), as well as a smaller PBAT amount (1.60 g), lead to smaller MCs and narrower size distribution.

12.
Polymers (Basel) ; 16(1)2023 Dec 29.
Artigo em Inglês | MEDLINE | ID: mdl-38201776

RESUMO

We employed microemulsion combined with the solvent evaporation technique to produce biodegradable polycaprolactone (PCL) MCs, containing encapsulated isophorone diisocyanate (IPDI), to act as crosslinkers in high-performance adhesive formulations. The MC production process was optimized by applying a design of experiment (DoE) statistical approach, aimed at decreasing the MCs' average size. For that, three different factors were considered, namely the concentration of two emulsifiers, polyvinyl alcohol (PVA) and gum arabic (GA); and the oil-to-water phase ratio of the emulsion. The significance of each factor was evaluated, and a predictive model was developed. We were able to decrease the average MC size from 326 µm to 70 µm, maintaining a high encapsulation yield of approximately 60% of the MCs' weight, and a very satisfactory shelf life. The MCs' average size optimization enabled us to obtain an improved distributive and dispersive mixture of isocyanate-loaded MCs at the adhesive bond. The MCs' suitability as crosslinkers for footwear adhesives was assessed following industry standards. Peel tests revealed peel strength values above the minimum required for casual footwear, while the creep test results indicated an effective crosslinking of the adhesive. These results confirm the ability of the MCs to release IPDI during the adhesion process and act as crosslinkers for new adhesive formulations.

13.
Rev Enferm UFPI ; 11(1): e2863, 2022-12-31. tab
Artigo em Inglês, Português | LILACS, BDENF - Enfermagem | ID: biblio-1519600

RESUMO

Objetivo: Avaliar os indicadores antropométricos e o consumo alimentar de pessoas com diabetes mellitus tipo 2 atendidas em uma unidade básica de saúde na cidade de São Luís, Maranhão.Métodos:Trata-se de um estudo do tipo transversal, descritivo, com abordagem quantitativa realizado com 46 pacientes portadores de diabetes mellitus tipo 2,atendidos em uma unidade básica de saúde da capital maranhense. Foram utilizados formulários semiestruturados para a coleta de dados sociodemográficos, antropométricos e relacionados aos hábitos alimentares. As análises foram realizadas por meio de estatística descritiva, com dados sendo representados através de média, frequência e seus respectivos desvios padrões além do teste de correlação de Pearson entre as variáveis quantitativas. Resultados:A amostra foi representada em maioria por mulheres(54,4%), idosos (59,6%), sedentários (63,1%), que apresentavam alta obesidade abdominal (80,4%),ingeriam baixa quantidade de fibras (93,5%) e consumiam em grande quantidade proteínas (67,4%), gorduras saturadas (69,6%) esacarose (57,5%).Conclusão: Fatores como peso inadequado e alimentação desregulada podem representar risco para o controle glicêmico e contribuir para o agravamento do diabetes mellitus. Descritores: Diabetes mellitus. Estado nutricional. Ingestão de alimentos.


Objective: To evaluate the anthropometric indicators and food consumption of people with Type2 Diabetes Mellitustreated at a Basic Health Unit in the city of São Luís, Maranhão. Methods: This is a cross-sectional and descriptive study with a quantitative approach conducted with 36patients who have Type2 Diabetes Mellitus, treated at a BasicHealth Unit in the capital city of Maranhão. Semi-structured forms were used to collect sociodemographic and anthropometric data, as well as related to eating habits. The analyses were performed using descriptive statistics, with data represented as mean,frequency and their respective standard deviations, in addition to Pearson's correlation test between the quantitative variables. Results: The sample was mostly representedby women (54.4%), older adults(59.6%), sedentary people (63.1%), who had high abdominal obesity (80.4%), ingested a low amount of fiber (93.5%) and consumed a large amount ofprotein (67.4%), saturated fat(69.6%) and sucrose (57.5%). Conclusion: Factors such as inadequate weight and unregulated eating habits can represent risks for glycemic control and contribute to worsening of Diabetes Mellitus. Descriptors:Diabetes mellitus. Nutritional status. Eating.


Assuntos
Estado Nutricional , Diabetes Mellitus , Ingestão de Alimentos
14.
Molecules ; 27(22)2022 Nov 17.
Artigo em Inglês | MEDLINE | ID: mdl-36432059

RESUMO

Angiotensin-converting enzyme (ACE) inhibitors are one of the most active classes for cardiovascular diseases and hypertension treatment. In this regard, developing active and non-toxic ACE inhibitors is still a continuous challenge. Furthermore, the literature survey shows that oxidative stress plays a significant role in the development of hypertension. Herein, glutathione's molecular structure and supramolecular arrangements are evaluated as a potential ACE inhibitor. The tripeptide molecular modeling by density functional theory, the electronic structure by the frontier molecular orbitals, and the molecular electrostatic potential map to understand the biochemical processes inside the cell were analyzed. The supramolecular arrangements were studied by Hirshfeld surfaces, quantum theory of atoms in molecules, and natural bond orbital analyses. They showed distinct patterns of intermolecular interactions in each polymorph, as well as distinct stabilizations of these. Additionally, the molecular docking study presented the interactions between the active site residues of the ACE and glutathione via seven hydrogen bonds. The pharmacophore design indicated that the hydrogen bond acceptors are necessary for the interaction of this ligand with the binding site. The results provide useful information for the development of GSH analogs with higher ACE inhibitor activity.


Assuntos
Inibidores da Enzima Conversora de Angiotensina , Hipertensão , Humanos , Inibidores da Enzima Conversora de Angiotensina/farmacologia , Inibidores da Enzima Conversora de Angiotensina/química , Simulação de Acoplamento Molecular , Sítios de Ligação , Glutationa
15.
J Phys Chem A ; 126(43): 7852-7863, 2022 Nov 03.
Artigo em Inglês | MEDLINE | ID: mdl-36282217

RESUMO

The structural and electronic properties of 2,3-dimethoxybenzaldehyde (2,3-DMB), 5-bromo-2,3-dimethoxybenzaldehyde (5-BRB), and 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) were extensively discussed with emphasis on linear and nonlinear optical responses. The intermolecular interactions were comparatively studied by Hirshfeld surfaces, quantum theory of atoms in molecules (QTAIM), and natural bond orbitals (NBOs), indicating that bromine substitution decreases the H···H and C···H contacts and increases H···Br and Br···Br closed-shell interactions on crystalline arrangements. The frontier molecular orbitals and molecular electrostatic potential map, carried out at the CAM-B3LYP/6-311++G(d,p) level of theory, showed that the kinetic stability occurs in the increasing order 6-BRB < 5-BRB < 2.3-DMB. The bromine atom has a beneficial effect on the nonlinear third-order susceptibility of 2,3-DMB, with theoretical predictions of 89.54 ×10-22 and 83.15 ×10-22 (m/V)2 for 6-BRB and 5-BRB, respectively. These findings were favorably compared with available theoretical and experimental data of other organic crystals that may be promising as NLO materials.

16.
J Mol Model ; 28(10): 338, 2022 Oct 01.
Artigo em Inglês | MEDLINE | ID: mdl-36181566

RESUMO

Active pharmaceutical ingredients are formulated as the salt form, aiming to modulate their physicochemical properties. In this regard, the optimization and choice of the salt former have a strong influence on toxicity, therapeutic efficiency, and bioavailability. Sulfamethoxazole (SMZ) salts with Na+, Cl-, and Br- counterions influence in the supramolecular arrangement as well as in their thermodynamic and kinetic parameters. Herein, we analyzed the interactions of the Na+, Cl-, and Br- counterions on the supramolecular arrangement of the sulfamethoxazole salts by Hirshfeld surfaces, fingerprint plots, and theoretical methods-quantum theory of atoms in molecules and natural bond orbitals. Moreover, we evaluated their electronic structure by density functional theory using calculation of the frontier molecular orbitals. Molecular electrostatic potential maps were also obtained to predict the interactions of the counterions along crystalline arrangements. We observed that the structures of [SMZ]+ and [SMZ]- ions differ slightly from the SMZ. The chemical reactivity indices show that the SMZ is kinetically more stable than its respective ions, while its anion is more polarizable, and its cation has a higher global electrophilicity index. The molecular electrostatic potential maps show high charge density in the sulfonyl group (nucleophilic region) and the heterocyclic amino group (electrophilic region). Although the molecular skeleton is identical among the three SMZ species and the presence of different counterions in the formation of the crystalline structure of the salts results in supramolecular arrangements with different patterns of intermolecular interactions, despite being very similar in terms of intensities.


Assuntos
Sais , Sulfametoxazol , Íons/química , Preparações Farmacêuticas , Eletricidade Estática
17.
Front Vet Sci ; 9: 865673, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-35601404

RESUMO

Objectives: To compare the effects of four levels of end-expiratory pressure [zero (ZEEP) and three levels of positive end-expiratory pressure (PEEP)] on the cardiovascular system and gas exchange of cats anesthetized with isoflurane and mechanically ventilated for 3 h with a tidal volume of 10 ml/kg. Study Design: Prospective, randomized, controlled trial. Animals: Six healthy male neutered purpose-bred cats. Methods: Anesthesia was induced with isoflurane and maintained at 1.3 minimum alveolar concentration. PEEP of maximal respiratory compliance (PEEPmaxCrs) was identified in a decremental PEEP titration, and cats were randomly ventilated for 3 h with one of the following end-expiratory pressures: ZEEP, PEEPmaxCrs minus 2 cmH2O (PEEPmaxCrs-2), PEEPmaxCrs, and PEEPmaxCrs plus 2 cmH2O (PEEPmaxCrs+2). Cardiovascular and gas exchange variables were recorded at 5, 30, 60, 120, and 180 min (T5 to T180, respectively) of ventilation and compared between and within ventilation treatments with mixed-model ANOVA followed by Dunnet's and Tukey's tests (normal distribution) or Friedman test followed by the Dunn's test (non-normal distribution). Significance to reject the null hypothesis was considered p < 0.05. Results: Mean arterial pressure (MAP-mmHg) was lower in PEEPmaxCrs+2 [63 (49-69); median (range)] when compared to ZEEP [71 (67-113)] at T5 and stroke index (ml/beat/kg) was lower in PEEPmaxCrs+2 (0.70 ± 0.20; mean ± SD) than in ZEEP (0.90 ± 0.20) at T60. Cardiac index, oxygen delivery index (DO2I), systemic vascular resistance index, and shunt fraction were not significantly different between treatments. The ratio between arterial partial pressure and inspired concentration of oxygen (PaO2/FIO2) was lower in ZEEP than in the PEEP treatments at various time points. At T180, DO2I was higher when compared to T5 in PEEPmaxCrs. Dopamine was required to maintain MAP higher than 60 mmHg in one cat during PEEPmaxCrs and in three cats during PEEPmaxCrs+2. Conclusion: In cats anesthetized with isoflurane and mechanically ventilated for 3 h, all levels of PEEP mildly improved gas exchange with no significant difference in DO2I when compared to ZEEP. The PEEP levels higher than PEEPmaxCrs-2 caused more cardiovascular depression, and dopamine was an effective treatment. A temporal increase in DO2I was observed in the cats ventilated with PEEPmaxCrs. The effects of these levels of PEEP on respiratory mechanics, ventilation-induced lung injury, as well as in obese and critically ill cats deserve future investigation for a better understanding of the clinical use of PEEP in this species.

18.
Pharmacology ; 107(3-4): 167-178, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-35100605

RESUMO

INTRODUCTION: Hydrocarbons with sufficient water solubility allosterically modulate anesthetic-sensitive ion channels. Mint extracts L-carvone and methyl salicylate water solubility exceeds modulation cutoff values for γ-amino butyric acid type A (GABAA) receptors, N-methyl-D-aspartate (NMDA) receptors, and type-2 voltage-gated sodium (Nav1.2) channels. We hypothesized that mint extracts modulate these channels at concentrations that anesthetize rats. METHODS: Channels were expressed separately in frog oocytes and studied using 2-electrode voltage clamp techniques at drug concentrations up to 10 mM. Normalized current effects were fit to Hill equations. Mint compounds were formulated in a lipid emulsion and administered IV to rats. When unresponsive to the tail clamp, rats were exsanguinated, and plasma drug concentrations were measured. RESULTS: Both mint compounds caused concentration-dependent inhibition of all channels except for methyl salicylate which inhibited GABAA receptors at low concentrations and potentiated at high concentrations. Plasma drug concentrations in anesthetized rats were 7.9 mM for L-carvone and 2.7 mM for methyl salicylate. This corresponded to ≥53% NMDA receptor inhibition and ≥78% Nav1.2 channel inhibition by both compounds and 30% potentiation of GABAA receptors by methyl salicylate. CONCLUSION: L-Carvone and methyl salicylate allosterically modulate cell receptor targets important to molecular actions of conventional anesthetics at concentrations that also induce general anesthesia in rats.


Assuntos
Anestésicos , Mentha , Anestésicos/farmacologia , Animais , Monoterpenos Cicloexânicos , Oócitos , Extratos Vegetais/farmacologia , Ratos , Receptores de GABA-A/fisiologia , Receptores de N-Metil-D-Aspartato , Salicilatos , Xenopus laevis
19.
Equine Vet J ; 54(6): 1144-1152, 2022 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-34797580

RESUMO

BACKGROUND: The possibility of accurately and continuously measuring arterial oxygen partial pressure (PaO2 ) in horses may facilitate the management of hypoxaemia during general anaesthesia. OBJECTIVES: The aim of this study was to evaluate the ability of a novel fibreoptic sensor to measure PaO2 (PaO2Sensor ) continuously and in real time in horses undergoing ventilatory manoeuvres during general anaesthesia. STUDY DESIGN: In vivo experimental study. METHODS: Six adult healthy horses were anaesthetised and mechanically ventilated in dorsal recumbency. A fibreoptic sensor was placed in one of the facial arteries through a catheter to continuously measure and record PaO2Sensor . After an alveolar recruitment manoeuvre, a decremental positive end-expiratory pressure (PEEP) titration using 20-minute steps of 5 cm H2 O from 20 to 0 cm H2 O was performed. An arterial blood sample was collected at 15 minutes of ventilation at each PEEP level for PaO2 measurement using an automated blood gas machine (PaO2Ref ). The agreement between PaO2Sensor and PaO2Ref was assessed by Pearson's correlation, Bland-Altman plot and four-quadrant plot analysis. In the last minute of ventilation at each PEEP level, a slow tidal inflation/deflation manoeuvre was performed. RESULTS: The mean relative bias between PaO2Sensor and PaO2Ref was 4% with limits of agreement between -17% and 29%. The correlation coefficient between PaO2Sensor and PaO2Ref was 0.98 (P < .001). The PaO2Sensor and PaO2Ref concordance rate for changes was 95%. Measurements of PaO2Sensor during the slow inflation/deflation manoeuvre at PEEP 15 and 10 cm H2 O were not possible because of significant noise on the PaO2 signal generated by a small blood clot. MAIN LIMITATIONS: Small sample size. CONCLUSION: The tested fibreoptic probe was able to accurately and continuously measure PaO2Sensor in anaesthetised horses undergoing ventilatory manoeuvres. A heparinised system in the catheter used by the fibreoptic sensor should be used to avoid blood clots and artefacts in the PaO2 measurements.


Assuntos
Oxigênio , Respiração Artificial , Animais , Artérias , Gasometria/veterinária , Cavalos , Respiração com Pressão Positiva/veterinária , Respiração Artificial/veterinária
20.
Biodivers Data J ; 10: e78518, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-36761657

RESUMO

Background: Syrphid flies are important ecological indicators and provide crucial ecosystem services, being important pollinators and biological control agents of insect pests. These charismatic insects are conspicuous and, due to their size and colourful patterns, are relatively easy to identify. However, the lack of user-friendly literature (e.g. photographic guides) for most areas may hamper its wider selection as a study group in biodiversity and ecological studies. The syrphid fauna of Madeira Archipelago comprises 26 species, including four endemics (Eumerushispidus Smit, Aguiar & Wakeham-Dawson, 2004; Melanostomawollastoni Wakeham-Dawson, Aguiar, Smit, McCullough & Wyatt, 2004; Myathropausta, Wollaston, 1858 and Xanthandrusbabyssa, Walker, 1849), but, despite the current good taxonomic knowledge on this group, information on species distribution, ecology and conservation is still lacking. Here, we provide a pictorial key to the adult hoverflies of Madeira Archipelago highlighting diagnostic characteristics and present photographs of both males and females (in dorsal and lateral views) in colour plates. The key and plates will help researchers to differentiate these species, thus encouraging the use of this insect group in future bioindication studies. In addition, this study also aims to engage a broader audience of non-experts in improving the knowledge on the distribution and ecology of Madeira syrphids. New information: We provide a checklist for the hoverflies of Madeira Archipelago and a pictorial key to help on species identification.

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