Influence of sample preparation methods on FTIR spectra for taxonomic identification of tropical trees in the Atlantic forest.

The Atlantic forest is one of the world's major tropical biomes due to its rich biodiversity. Its vast diversity of plant species poses challenges in floristic surveys. Fourier transform infrared spectroscopy (FTIR) enables rapid and residue-free data collection, providing diverse applications in organic sample analysis. FTIR spectra quality depends on the sample preparation methodology. However, no research on FTIR spectroscopy methodology for taxonomy has been conducted with tropical tree species. Hence, this study addresses the sample preparation influence on FTIR spectra for the taxonomic classification of 12 tree species collected in the Serra do Mar State Park (PESM) - Cunha Nucleus - São Paulo State, Brazil. Spectra were obtained from intact fresh (FL), intact dried (DL), and heat-dried ground (GL) leaves. The spectra were evaluated through chemometrics using Principal Component Analysis (PCA), Hierarchical Cluster Analysis (HCA), and Linear Discriminant Analysis (LDA) with validation by LDA-PCA. The results demonstrate that sample preparation directly influences tropical species FTIR spectra categorization capability. The best taxonomic classification result for all techniques, validated by LDA-PCA, was obtained from GL. FTIR spectra evaluation through PCA, HCA, and LDA allow for the observation of phylogenetic relationships among the species. FTIR spectroscopy proves to be a viable technique for taxonomic evaluation of tree species in floristic exploration of tropical biomes which can complement traditional tools used for taxonomic studies.

Maternal protein supplementation during mid-gestation improves offspring performance and metabolism in beef cows.

This study examined the impact of maternal protein supplementation during mid-gestation on offspring, considering potential sex-related effects. Forty-three pregnant purebred Tabapuã beef cows (20 female and 23 male fetuses) were collectively managed in a pasture until 100 d of gestation. From 100 to 200 d of gestation, they were randomly assigned to the restricted group [(RES) - basal diet (75% corn silage + 25% sugar cane bagasse + mineral mixture); n = 24] or control group [(CON) - same basal diet + based-plant supplement [40% of crude protein, 3.5 g/kg of body weight (BW); n = 19]. From 200 d of gestation until parturition, all cows were equally fed corn silage and mineral mixture. During the cow-calf phase, cows and their calves were maintained in a pasture area. After weaning, calves were individually housed and evaluated during the backgrounding (255 to 320 d), growing 1 (321 to 381 d), and growing 2 (382 to 445 d) phases. Offspring's blood samples were collected at 210 and 445 d of age. Samples of skeletal muscle tissue were collected through biopsies at 7, 30, and 445 d of age. Muscle tissue samples were subjected to reverse-transcription quantitative polymerase chain reaction analysis. Prenatal treatment and offspring's sex (when pertinent) were considered fixed effects. The significance level was set at 5%. At mid-gestation, cows supplemented with protein reached 98% and 92% of their protein and energy requirements, while nonsupplemented cows attained only 30% and 50% of these requirements, respectively. The RES offspring were lighter at birth (27 vs. 31 kg), weaning (197 vs. 214 kg), and 445 d of age (398 vs. 429 kg) (P ≤ 0.05). The CON calves had greater (P < 0.05) morphometric measurements overall. The CON offspring had ~26% greater muscle fiber area (P ≤ 0.01). There was a trend (P = 0.06) for a greater Mechanistic target of rapamycin kinase mRNA expression in the Longissimus thoracis in the CON group at 7 d of age. The Myogenic differentiation 1 expression was greater (P = 0.02) in RES-females. Upregulation of Carnitine palmitoyltransferase 2 was observed in RES offspring at 445 d (P = 0.04). Expression of Fatty acid binding protein 4 (P < 0.001), Peroxisome proliferator-activated receptor gamma (P < 0.001), and Stearoyl-Coenzyme A desaturase (P < 0.001) was upregulated in CON-females. Therefore, protein supplementation during gestation enhances offspring growth and promotes favorable responses to lipogenesis, particularly in females.

In tropical conditions, beef cows on pasture often experience protein restriction during mid-to-late gestation, potentially impacting offspring development negatively. To address this, we investigated the effects of strategic protein supplementation for pregnant beef cows fed low-quality forage during mid-gestation on the postnatal growth trajectory of their offspring. The supplementation program, implemented during mid-gestation, increased dry matter intake by addressing nitrogen deficiency in the rumen, resulting in meeting 98% and 92% of protein and energy requirements in supplemented cows. In contrast, nonsupplemented cows met only 30% and 50% of these requirements, respectively. Consequently, protein supplementation positively influenced the postnatal growth trajectory of the offspring, attributed to beneficial changes in secondary myogenesis and hypertrophy processes. Supplementing cows with crude protein also stimulated lipogenesis, potentially contributing to intramuscular fat deposition, particularly in females. Therefore, this study emphasizes the importance of nutritional interventions for pregnant beef cows fed low-quality forage.

Interactions between DNA and the acridine intercalator: A computational study.

Cancer is a global public health problem characterized by deviations in the mechanisms that control cell proliferation, resulting in mutations and variations in the structure of DNA. The mechanisms of action of chemotherapeutic drugs are related to their interactions and binding with DNA; consequently, the development of antineoplastic agents that target DNA has extensively focused on use of acridine, a heterocyclic molecule that binds to deoxyribonucleic acid via intercalation, a process that modifies DNA and makes replication impossible. In this context, this study aimed to computationally investigate how acridine intercalators interact with DNA by evaluating the mechanism of interactions, binding, and interaction energies using quantum mechanics calculations. Molecular electrostatic potential (MEP) analysis revealed that acridine has well- distributed negative charges in the center of the molecule, indicative of a dominant electron-rich region. Acridine exhibits well-defined π orbitals (HOMO and LUMO) on the aromatic rings, suggesting that charge transfer occurs within the molecule and may be responsible for the pharmacological activity of the compound. Structural analysis revealed that acridine interacts with DNA mainly through hydrogen bonds between HAcridine… ODNA with bond lengths ranging from 2.370 Što 3.472 Å. The Binding energy (ΔEBind) showed that acridine interacts with DNA effectively for all complexes and the electronic energy results (E+ZPE) for complexes revealed that the complexes are more stable when the DNA-centered acridine molecule. The Laplacian-analysis topological QTAIM parameter (∇2ρ(r)) and total energy (H(r)) categorized the interactions as being non-covalent in nature. The RGD peak distribution in the NCI analysis reveals the presence of van der Waals interactions, predominantly between the intercalator and DNA. Accordingly, we confirm that acridine/DNA interactions are relevant for understanding how the intercalator acts within nucleic acids.

Theoretical study of the adsorption capacity of potentially toxic Cd2+, Pb2+, and Hg2+ ions in hemicellulose matrices.

Hemicellulose is widely available in nature, is a sustainable resource and has a wide range of applications. Among them, adsorption stands out for the removal of potentially toxic ions. Thus, in the study, the adsorption of Cd2+, Pb2+ and Hg2+ ions in two hemicellulose matrices were elucidated through computational simulations using density functional theory. Molecular electrostatic potential and frontier molecular orbitals demonstrated whether the interactions could happen. Four interaction complexes were highlighted due to the interaction energy criteria, ΔEBind, ΔH and ΔG < 0.00 kcal mol-1, that is: Hm1… Pb (1); Hm2… Pb (3); Hm2…Cd (4) and Hm2…Hg (4) and the results show that they occur through physisorption. In structural parameter studies, interaction distances smaller than 3000 Å were identified, which ranged from 2.253 Å to 2.972 Å. From the analysis of the topological parameters of QTAIM, it was possible to characterize the intensities of the interactions, as well as their nature, which were partially covalent or electrostatic in nature. Finally, based on the theoretical results, it can be affirmed that the hemicellulose can interact with Cd2+, Pb2+ and Hg2+ ions, evidencing that this study can support further experimental essays to remove contaminants from effluents.

Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysis.

CONTEXT: Bilirubin is an important molecule, used as a marker of some liver diseases, and it can also be toxic and cause jaundice, especially in newborns. The main treatment for neonatal jaundice is phototherapy with blue light, which is still widely studied because the photophysical processes involved are not fully understood. METHODS: Calculations based on the density functional theory (DFT) at M062X/6-31G(d,p) level were performed in order to evaluate the structural, electronic, and topological properties of bilirubin isomers. It was found that the ZZ conformation can form a greater number of hydrogen bonds, which gives the isomer greater energy stabilization compared to the other ZE, EZ, and EE isomers, and that the EE isomer is the conformer with the lowest energy of stabilization. The hydrogen bonds were characterized by the quantum theory of atoms in molecules (QTAIM) and for the ZZ isomer four hydrogen bonds (HBs) were found classified as intermediate, ∇2ρ(r) > 0, H(r) > 0. The ZE, EZ, and EE isomers show weak HBs, ∇2ρ(r) > 0, H(r) > 0.

Determining the Prevalence of Avian Chlamydiosis in Wild Amazona Species From Brazil Using Molecular Testing and Clinical Signs.

Avian chlamydiosis is a disease that occurs in birds, especially parrots, and is caused by the Gram-negative bacterium Chlamydia psittaci. Wild Animal Screening Centers in Brazil receive, maintain, treat, and place (preferably to nature) wild animals recovered from illegal trafficking. We performed molecular testing for avian chlamydiosis in parrots from the genus Amazona that were presented to these centers. Cloacal swab samples were collected from 59 parrots (Amazona species) and transported in aqueous or culture medium. The samples were subsequently submitted for DNA extraction by the boiling method, polymerase chain reaction (PCR) amplification using CPF/CPR primers, and agarose gel electrophoresis. Conjunctivitis, nasal discharge, and poor body condition were the clinical signs associated with a differential disease diagnosis of avian chlamydiosis. Transport medium did not have an effect on the test results. The prevalence of C psittaci in the samples was 37% (22/59, 95% confidence interval: 25-49). There was a significant (P = 0.009) association between the PCR test results and clinical signs. Follow-up testing was conducted on a subgroup of 14 individuals that initially tested negative on PCR; 50% (7/14) of these birds were found to be positive within 24 days of the first test. The results of this study confirm the feasibility of using the CPF/CFP primer-based PCR to detect C psittaci in Amazona species, describe a less costly method of transporting biological material for DNA extraction, and evaluate the temporal aspect for obtaining positive results through molecular testing for C psittaci in Amazona species.

A new complex of silver(I) with probenecid: Synthesis, characterization, and studies of antibacterial and extended spectrum ß-lactamases (ESBL) inhibition activities.

This article describes the in vitro antibacterial and ß-lactamase inhibition of a novel silver(I) complex with the sulfonamide probenecid (Ag-PROB). The formula Ag2C26H36N2O8S2·2H2O for the Ag-PROB complex was proposed based on elemental analysis. High-resolution mass spectrometric studies revealed the existence of the complex in its dimeric form. Infrared, nuclear magnetic resonance spectroscopies and Density Functional Theory calculations indicated a bidentate coordination of probenecid to the silver ions by the oxygen atoms of the carboxylate. In vitro antibacterial activities of Ag-PROB showed significant growth inhibitory activity over Mycobacterium tuberculosis, S. aureus, and P. aeruginosa PA01biofilm-producers, B. cereus, and E. coli. The Ag-PROB complex was active over multi-drug resistant of uropathogenic E. coli extended spectrum ß-lactamases (ESBL) producing (EC958 and BR43), enterohemorrhagic E. coli (O157:H7) and enteroaggregative E. coli (O104:H4). Ag-PROB was able to inhibit CTX-M-15 and TEM-1B ESBL classes, at concentrations below the minimum inhibitory concentration for Ag-PROB, in the presence of ampicillin (AMP) concentration in which EC958 and BR43 bacteria were resistant in the absence of Ag-PROB. These results indicate that, in addition to ESBL inhibition, there is a synergistic antibacterial effect between AMP and the Ag-PROB. Molecular docking results revealed potential key residues involved in interactions between Ag-PROB, CTX-M-15 and TEM1B, suggesting the molecular mechanism of the ESBL inhibition. The obtained results added to the absence of mutagenic activity and low cytotoxic activity over non-tumor cell of the Ag-PROB complex open a new perspective for future in vivo tests demonstrating its potential of use as an antibacterial agent.

Ultrasonographic anatomy of the distal flexor structures of the thoracic members of rodeo bulls.

The veterinarian is responsible for monitoring and inspecting rodeos, thus ensuring the welfare of the animals. Clinical follow-up is of great importance in animal athletes, and ultrasound has become an important, widely used complementary diagnostic method in the evaluation of these animals. In equine medicine and dairy cattle, there are several studies that describe tendon injuries through ultrasonography. However, in athlete bulls, there are still no studies using this tool as a diagnostic aid for these injuries. The first objective of the present study is to describe the ultrasound anatomy of the distal flexor structures of the thoracic limbs of healthy rodeo bulls and their measurements. The second objective is to report sonographic findings referring to changes found in the studied region of these animals. Forty-two bulls from a farm specialized in breeding and training high-performance animals were evaluated. Physical evaluation and measurements of external parameters were performed to verify possible correlations. For the ultrasound examination, a 10 MHz linear probe was used. Measurements were taken of the tendons of the flexor digit muscles, branch of the interosseous muscle for the tendon of the superficial digital flexor muscle and interosseous muscle. 42 animals were evaluated, but two were excluded from the statistical analysis because they had a history of lameness or excessive effort in the preceding six months, and their cases are described in this study. Based on knowledge of ultrasound and anatomy, greater reliability is obtained in the diagnosis and prognosis of these animals.

Theoretical and experimental study of the diastereoisomers (2S) and (2R)-naringenin-6-C-ß-D-glucopyranoside obtained from Clitoria guianensis.

In this work the diastereoisomers (2S) and (2R)-naringenin-6-C-ß-D-glucopyroside, isolated for the first time from Clitoria guianensis, were studied using the density functional theory. The frontier molecular orbitals and structural properties showed that the diastereoisomers exhibit the same energy gap 166.61 kcal mol-1 and structural properties different, where in the S diastereoisomer, the bond length between the chiral carbon and the phenolic group is greater (difference of 0.0126 Å). The HPLC data showed that the retention time of the S-diastereoisomer (16.7 min) is shorter than that of R, suggesting that the S compound is more polar than R. The HPLC results corroborates with the molecular electrostatic potential which showed that in the S configuration, the electronegative density was more intense overall, particularly in the glucose molecule. The reactivity indices showed that the diastereoisomers are good electrophiles and reactive species. Finally, the absolute configuration of the diastereoisomers were determined using electronic circular dichroism (ECD) spectroscopy and the theoretical spectra were similar to the experimental. METHODS : All calculations of Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) were performed using the program Gaussian 09 and the structures of the diastereoisomers were generated and analyzed using the GaussView program. The optimization and vibrational frequency calculations were performed using the functional CAM-B3LYP and 6-311 + + G(2d,2p) basis set. Conformational searches were performed for R configuration, by molecular mechanics using the MM + , MMFF, and OPLS05 force fields; the entire molecular mechanics simulation was performed using the Maestro/MacroModel software. The calculations for the simulations of the ECD spectra were performed for the eight lowest energy conformers obtained in the geometric optimization step, and the TDDFT at the CAM-B3LYP/6-311 + + G(2d,2p) theory level used. The effects of methanol and chloroform were calculated using the SMD implicit solvent model.

Perfil epidemiológico dos casos suspeitos de sarampo e rubéola notificados no SINAN, Brasil, 2007 a 2016 / Epidemiological profile of suspected cases of measles and rubella notified on SINAN, Brazil, 2007 to 2016

Descrever os casos suspeitos de sarampo e rubéola notificados no Sistema de Informação de Agravos de Notificação (Sinan), Brasil, 2007 a 2016. Métodos: Os dados foram extraídos do Sinan, referentes aos anos de 2007 a 2016. As variáveis utilizadas foram os números de notificações de casos de sarampo e rubéola por regiões e ano, idade, sexo, hospitalização, estado gestacional, histórico vacinal, realização de bloqueio vacinal, coletas sorológicas (S1 e S2), sinais e sintomas, investigação adequada, critério de confirmação ou descarte e classificação final do caso. Resultados: Entre 2007 e 2016 houve 127.802 casos suspeitos de sarampo e rubéola notificados. Aproximadamente 92% dos casos foram investigados, a maioria em menores de cinco anos. Os sintomas mais frequentes foram tosse (40%) e coriza (38%). Como instrumento de vigilância foi coletado sangue para confirmação laboratorial em 87% das notificações. A maioria dos casos de sarampo ocorreu entre os anos de 2011 e 2015, relacionados a casos importados, totalizando 1.443 casos; para rubéola, 10.125 casos foram confirmados. Foram descartados 1,3% (1.698/127.802) e 5,1% (6.555/127.802) das notificações de sarampo e rubéola, respectivamente. Foram ignorados 9% (11.523/127.802) para sarampo e 49% (62.978/127.802) para rubéola. Conclusão: A vigilância dos casos de doenças exantemáticas permitiu demonstrar a situação dos casos de doenças exantemáticas circulantes no país como importante ferramenta de saúde pública. O grande número de casos descartados classificados como ignorados merece atenção, no sentido de melhorar o encerramento dos casos suspeitos notificados

To describe the suspected cases of measles and rubella notified in the Notifiable Diseases Information System (Sinan), Brazil, from 2007 to 2016. Methods: Data were extracted from Sinan referring to the years 2007 to 2016. The variables used were the number of notifications of measles and rubella cases by region and year, age, gender, hospitalization, gestational status, vaccination history, vaccination blockade, serological collections (S1 and S2), signs and symptoms, adequate investigation, confirmation criteria or disposal and final case classification. Results: Between 2007 and 2016, there were 127,802 suspected cases of measles and rubella reported. Approximately 92% of cases were investigated, mostly in children under five years of age. The most frequent symptoms were cough (40%) and runny nose (38%). As a surveillance tool, blood was collected for laboratory confirmation in 87% of notifications. Most Measles cases occurred between 2011 and 2015, related to imported cases, totaling 1,443 cases; for Rubella 10,125 cases were confirmed. 1.3% (1,698/127,802) and 5.1% (6,555/127,802) of measles and rubella notifications, respectively, were discarded. 9% (11,523/127,802) for measles and 49% (62,978/127,802) for rubella were ignored. Conclusion: Surveillance of cases of exanthematous diseases allowed demonstrating the situation of cases of exanthematous diseases circulating in the country as an important public health tool. The large number of discarded cases classified as ignored deserves attention, in order to improve the closing of notified suspected cases

Análise temporal das notificações de leishmaniose visceral humana (LVH) da Microrregião de Pirapora-MG / Temporal analysis of notifications of human visceral leishmaniasis from the microregion of Pirapora ­ MG

Analisa o perfil epidemiológico da Leishmaniose Visceral Humana (LVH) nos municípios da microrregião de Pirapora. Métodos: Foram descritos e analisados, os dados epidemiológicos dos casos de LVH notificado na microrregião de Pirapora, no período de 2016 a 2020, avaliando tempo (número anual de casos por ano), (município) e dados das pessoas acometidas, tais como (sexo, idade, oportunidade de diagnóstico e de notificação do caso suspeito e caso final, estimativa de incidência e óbitos). Resultados: Foram notificados e confirmados 33 casos de LVH, distribuídos em seis municípios. Destes, 27 (81,82%) eram homens e 6 (18,18%) mulheres, a faixa etária mais prevalente foi de pessoas entre 40 - 59 anos, sendo os homens os mais acometidos. O maior número de registros positivos foi no ano de 2017 com uma incidência de 8 (15,15%) pessoas, caracterizando a região como área moderada de transmissão atingindo durante o período 2,7 casos/ano. Ocorreu 1 (3,03%) óbito durante todo o período, no ano de 2017 Conclusões: A microrregião de Pirapora caracteriza-se como área moderada para transmissão para Leishmaniose Visceral Humana. Medidas de prevenção e controle como o uso de inseticidas em massa, eliminação dos focos de reprodução do mosquito, uso de repelentes, telas nas janelas e programas de educação continuada nessas regiões devem ser incentivadas para evitar que novos indivíduos se infectem

To analyze the epidemiological profile of Human Visceral Leishmaniasis (LVH) in the municipalities of the micro-region of Pirapora. Methods: The epidemiological data of the cases of LVH notified in the micro-region of Pirapora, in the period from 2016 to 2020, were described and analyzed, evaluating time (annual number of cases per year), (municipality) and data of the affected people, such as (gender, age, timeliness of diagnosis and notification of the suspected and final case, estimated incidence and deaths). Results: 33 (100%) cases of LVH were notified and confirmed, distributed in six municipalities. Of these, 27 (81.82%) were men and 6 (18.185%) were women, the most prevalent age group was people between 40 - 59 years old, with men being the most affected. The highest number of positive records was in 2017 with an incidence of 8 (15.15%) people, characterizing the region as a moderate transmission area reaching 2.7 cases/year during the period. There was 1 (3.03%) death during the entire period, in 2017. Conclusions: The Pirapora microregion is characterized as a moderate area for transmission of Human Visceral Leishmaniasis. Prevention and control measures such as the mass use of insecticides, elimination of mosquito breeding sites, use of repellents, window screens and continuing education programs in these regions should be encouraged to prevent new individuals from becoming infected

Análise da tendência espaço-temporal da hepatite B no estado do Pará, 2006 a 2018 / Analysis of the Spatio-temporal trend of hepatitis B in the state of Pará, 2006 to 2018

Objetivo: o presente estudo tem por objetivo realizar uma análise do perfil espaço-temporal da hepatite B no estado do Pará, entre os anos de 2006 e 2018. Métodos: trata-se de um trabalho epidemiológico, ecológico e descritivo, realizado no estado do Pará por meio de seus municípios e regiões de saúde. A base de dados foi levantada perante consulta ao Departamento de Informática do SUS (DATASUS). Foram calculadas as variações percentuais anuais (APC) nas taxas de incidência de hepatite B, mediante a modelagem pelo método Jointpoint, usando o ano calendário como variável de regressão. Resultados: no estado do Pará, foram notificados, no período do estudo, 3,228 casos, sendo, 48,3% em homens e 51,7% em mulheres, com média de 248,3 casos por ano (61,8 de desvio padrão). A taxa de incidência média entre os anos de 2006 a 2018, nos 144 municípios no estado do Pará, obteve uma grande variação de 0 a 21,54 casos por 100.000 mil habitantes. Conclusão: apesar da dispersão nas taxas de incidência, obteve-se uma tendência crescente da ocorrência de casos de hepatite B no período estudado, sugerindo a necessidade de medidas de saúde pública mais eficazes no combate ao HBV.

Objective: this study aims to analyze the spatiotemporal profile of hepatitis B in the State of Pará from 2006 to 2018. Methods: this is an ecological and descriptive epidemiological study carried out in the State of Pará through its municipalities and health regions. The database was collected from the consultation with the SUS Computer Department (DATASUS). The annual percentage changes (APC) in the hepatitis B incidence rates were calculated through modeling by the Jointpoint method, using the calendar year as a regressive variable. Results: in the state of Pará, 3,228 cases were reported, of which 48.3% were men and 51.7% were women, with an average of 248.3 cases per year (61.8 standard deviations). The average incidence rate between the years 2006 to 2018 in the 144 municipalities in the state of Pará obtained a wide variation from 0 to 21.54 cases per 100,000 inhabitants. Conclusions: despite the dispersion in incidence rates, there was an incre

Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory.

Composite methods are the combination of ab initio calculations used to achieve high precision in the face of a computational reduction. Weizmann-n theories (n = 1, 2, 3, and 4) stand out for presenting a high precision, and a version of the W1 theory is the W1BD theory that uses ab initio Brueckner Doubles (BD) methods. One way to reduce the computational cost of composite methods and maintain accuracy is to use pseudopotentials in the calculation steps; in this context, W1BDCEP composite method was developed from the respective W1BD all-electron version by considering the implementation of compact effective pseudopotential (CEP). The test set used to evaluate the theory were 8 proton affinities (PA0), 46 electron affinities (EA0), 54 ionization energies (IE0), 80 enthalpies of formation (ΔfH0), and 10 bond dissociation energies (BDE). The mean absolute deviation values (MADs) for W1BD and for the version adapted to the pseudopotential, W1BDCEP, were similar, with values of 0.97 kcal mol-1 and 1.03 kcal mol-1, respectively, when the properties PA0, EA0, IE0, and ΔfH0 were evaluated together. Comparing the versions of the theories that employ ab initio Brueckner Doubles calculations with the W1 and W1CEP theories, it is possible to observe that the W1BD and W1BDCEP theories are more accurate than the W1 theory (MADW1 = 1.25 kcal mol-1) and W1CEP (MADW1CEP = 1.44 kcal mol-1), proving the accuracy of using the BD method. Pseudopotential reduces computational time by up to 30% and thus enables more accurate calculations with less computational time.

Doença de Madelung: abordagem cirúrgica combinada de lipectomia e lipoaspiração / Madelung's disease: combined surgical approach of lipectomy and liposuction

A doença de Madelung (DM) ou lipomatose simétrica múltipla é uma patologia caracterizada pelo acúmulo de tecido adiposo não encapsulado e depositado simetricamente ao redor do pescoço e tronco superior (tipo I - forma mais comum). Sua etiologia ainda é pouco esclarecida, porém apresenta evidente associação com o consumo crônico excessivo de bebidas alcoólicas. As deformidades físicas são o que levam o paciente a buscar serviço médico, juntamente com eventuais sintomas de acometimento cervical como redução de mobilidade e afecções respiratórias. O diagnóstico da lipomatose simétrica múltipla é clínico, podendo ser complementado com exame de imagem para afastar demais hipóteses diagnósticas e avaliar a extensão do acometimento. O tratamento pode ser realizado por duas modalidades: clínico ou cirúrgico (lipectomia ou lipoaspiração). Relata-se o caso de paciente com lipomatose simétrica múltipla tipo I abordado cirurgicamente com ambas as técnicas: lipectomia cervical e lipoaspiração abdominal. Paciente evoluiu de maneira satisfatória, com redução de queixas e sem recidivas até o presente momento.

Madelung's disease or Multiple Symmetric Lipomatosis is a condition characterized by the accumulation of unencapsulated adipose tissue deposited symmetrically around the neck and upper trunk (type I - most common form). Its etiology is still unclear, but it is clearly associated with chronic excessive consumption of alcoholic beverages. Physical deformities lead the patient to seek medical care, along with possible symptoms of cervical involvement such as reduced mobility and respiratory disorders. Multiple Symmetric Lipomatosis diagnosis is clinical and can be complemented with imaging to rule out other diagnostic hypotheses and assess the extent of involvement. Treatment can be performed in two ways: clinical or surgical (lipectomy or liposuction). We report the case of a patient with Multiple Symmetric Lipomatosis type I surgically treated with both techniques: cervical lipectomy and abdominal liposuction. The patient evolved satisfactorily, with a reduction in complaints and no recurrences so far.

Intersubjetividade no pensamento clínico de Harold Searles: ressonâncias contemporâneas / Intersubjectivity in Harold Searles' clinical thinking: Contemporary resonances / L'ntersubjectivité dans la pensée clinique de Harold Searles: résonances contemporaines / Intersubjetividad en el pensamiento clínico de Harold Searles: repercusiones contemporáneas

Harold Frederick Searles desenvolveu as suas contribuições para a psicanálise com base em sua experiência clínica com as psicoses, sobretudo em sua modalidade esquizofrênica. Ele também produziu importantes teorizações sobre o adoecimento psíquico característico dos casos-limite. O nosso objetivo é apresentar e discutir a presença da intersubjetividade no pensamento clínico de Searles. Para tanto, analisamos o artigo "A vulnerabilidade do esquizofrênico aos processos inconscientes do terapeuta" (1958/1965a). Apresentamos alguns dados da biografia do autor e o seu estilo como escritor e analista; em seguida, focamo-nos na análise do supracitado artigo. Concluímos apontando possíveis aproximações entre o pensamento clínico de Searles e algumas proposições analíticas contemporâneas.

Harold Frederick Searles developed his contributions to psychoanalysis based on his clinical experience with psychosis, especially schizophrenia. He also elaborated important theories on the typical psychic illness of borderline cases. This article presents and discusses the role of intersubjectivity in Searles' clinical thinking. To do so, the text analyzed the paper "The Schizophrenic's Vulnerability to the Therapist's Unconscious Processes" (1958/1965a). After presenting some biographical data about the author and his style as a writer and analyst, the article focuses on the analysis of the aforementioned paper. The discussion concludes by pointing out the relations between Searles' clinical thinking and some contemporary analytical proposals.

Harold Frederick Searles a développé ses contributions à la psychanalyse sur la base de son expérience clinique avec des psychoses, en particulier la schizophrénie, toute en produisant des théories importantes sur la maladie psychique caractéristique des cas limites. Cet article présente et discute la présence de l'intersubjectivité dans la pensée clinique de Searles. Dans ce but, nous analysons l'article "La vulnérabilité du schizophrène face aux processus inconscients du thérapeute" (1958/1965a), après avoir présenté quelques données biographique de l'auteur ainsi que son style en tant qu'écrivain et analyste. Nous concluons en signalant les rapprochements possibles entre la pensée clinique de Searles et certaines propositions analytiques contemporaines.

Harold Frederick Searles planteó contribuciones al psicoanálisis basándose en su experiencia clínica con la psicosis, especialmente en la modalidad esquizofrénica. También elaboró importantes teorías sobre la enfermedad psíquica característica de los casos límite. Este texto tiene como objetivo presentar y discutir la presencia de intersubjetividad en el pensamiento clínico de Searles. Para eso, se analiza el artículo "La vulnerabilidad del esquizofrénico a los procesos inconscientes del terapeuta" (1958/1965a). Se presentan algunos datos de la biografía del autor y su estilo como escritor y analista; luego se enfoca en el análisis del artículo mencionado. Se concluye con posibles aproximaciones entre el pensamiento clínico de Searles y algunas proposiciones analíticas contemporáneas.

Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matrices.

Contamination by heavy metal ions, particularly in water resources, is a severe environmental problem. In this study, the interaction of metal ions, namely, Cadmium Cd(II), Mercury Hg(II), and Lead Pb(II), on lignin matrices was investigated based on theoretical calculations. Binding energy (ΔEBind) values proved that the Pb(II) interacted better with lignin matrices than Cd(II) or Hg(II), having energy values between -8.4 kcal mol-1 to -20.2 kcal mol-1. The Gibbs energy (ΔG) and enthalpy (ΔH) values for Pb(II) were <0, indicating that the process was spontaneous and released heat. However, the lignin matrices studied in this work did not interact efficiently with Cd(II) and Hg(II) ions because almost all ΔEBind, ΔG, and ΔH values were positive. The bond length of the interaction proved that the Pb ions yielded the smallest values, ratifying the values for the interaction energy. Analyses based on the quantum theory of atoms in molecules showed that the interactions between Pb(II) and the matrices were partially covalent, whereas the interactions of Cd(II) and Hg(II) were predominantly electrostatic, justifying the positive values of ΔEBind, ΔG, and ΔH. The natural bond orbital results showed that the ligand orbitals of the matrix interacted with the lone pair antibonding orbital (LP*) of the metal ions. The theoretical results of the study show the possibility of applying lignin to remove heavy metal ions, especially Pb, and providing information for research related to wastewater treatment.

Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process.

Glyphosate is an herbicide widely used in agricultural activities causing contamination of soils and bodies of water and damage to the biodiversity of ecosystems. In this context, the present study aimed to theoretically study the adsorption potential of the biopolymer cellulose (CE) and its diethylaminoethyl cellulose derivative (DEAEC) with the herbicide glyphosate (GLY). Theoretical calculations were performed using the density functional theory. Molecular electrostatic potential and frontier molecular orbital analyses were performed, which allowed identifying the possible sites of interaction of biopolymers that were in the functional groups -OH and O- of cellulose and in the groups -O- and -NH+(CH2CH3)2 of the DEAEC. Reactivity indices chemical softness and hardness showed that both adsorbents could interact with adsorbate. Simulated IR indicated that the interactions could be evinced in experimental measurements by changes in the bands of glyphosate (ν(P = O), δ(P-O-H), δ(C-N-H)) or in the bands of CE and DEAEC (ν(C-O), ν(C-H), ν(N-H)). The binding energies showed that the GLY interacts more effectively with CE than DEAEC. The ΔH prove that all processes are exothermic and the CE-GLY1 interaction showed value of ΔG < 0. The topological results showed a greater number of interactions with electrostatic nature. The results found in the study show that the theoretical data provides useful information to support the use of biopolymers as matrices for glyphosate adsorption or other contaminants.

When treatment increases the contaminant's ecotoxicity: A study of the Fenton process in the degradation of methylene blue.

The degradation of dyes can generate harmful by-products, thereby requiring the need to evaluate the toxicity to aquatic organisms. This study aims to evaluate the chronic ecotoxicity of methylene blue dye degraded by the Fenton process using the non-target planarian Girardia tigrina as a sensitive bioindicator of environmental contamination. The bioassays evaluated the lethality of several concentrations of the untreated and degraded dye methylene blue (MB), as well as, their sub-lethal effects on locomotion, feeding, regeneration, and reproduction. In both acute and chronic tests, the degraded dye had a stronger toxic effect when compared to the untreated dye. This negative effect after treatment was mainly associated with the presence of residual hydrogen peroxide and iron (and consequently the hydroxyl radical formed). We conclude that the utilization of the Fenton process using less oxidizing agents should be considered as important alternatives for the protection of aquatic ecosystems, without compromising the efficient removal of MB.

Fenton-type process using peracetic acid: Efficiency, reaction elucidations and ecotoxicity.

Recent studies on Fenton-type processes involving peracetic acid (PAA) stimulated further development of advanced oxidative processes (AOPs). The objective of this work was to provide new information about such processes, elucidate their reaction mechanisms both experimentally and theoretically, and verify their possible uses. The Fenton-type reaction of PAA with Fe3+ exhibited a greater dye degradation efficiency than the Fenton process, while the efficiency of the PAA reaction with Fe2+ was very close of Fenton process. Moreover, the processes photocatalyzed by solar radiation demonstrated comparable efficiencies due to the photoreduction of Fe3+ to Fe2+. By conducting theoretical calculations, it was found that the formation of oxidizing radicals during the reaction of PAA with Fe2+ was not thermodynamically favorable and, therefore, unsuitable for practical use. In contrast, the processes occurred in the PAA/Fe3+ system included thermodynamically spontaneous reactions that generated peroxyl (CH3C(O)OO•), alkoxyl (CH3C(O)•), and hydroperoxyl (HO2•) radicals. The ecotoxicological tests demonstrated that the toxicity of the PAA to the organism Dugesia tigrina can be attributed to the presence of H2O2.