Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations.

Molecular docking, molecular dynamics (MD) simulations and the linear interaction energy (LIE) method were used here to predict binding modes and free energy for a set of 1,2,3-triazole-based KA analogs as potent inhibitors of Tyrosinase (TYR), a key metalloenzyme of the melanogenesis process. Initially, molecular docking calculations satisfactorily predicted the binding mode of evaluated KA analogs, where the KA part overlays the crystal conformation of the KA inhibitor into the catalytic site of TYR. The MD simulations were followed by the LIE method, which reproduced the experimental binding free energies for KA analogs with an r2 equal to 0.97, suggesting the robustness of our theoretical model. Moreover, the van der Waals contributions performed by some residues such as Phe197, Pro201, Arg209, Met215 and Val218 are responsible for the binding recognition of 1,2,3-triazole-based KA analogs in TYR catalytic site. Finally, our calculations provide suitable validation of the combination of molecular docking, MD, and LIE approaches as a powerful tool in the structure-based drug design of new and potent TYR inhibitors.

EPIDEMIOLOGICAL ASPECTS OF DUPUYTREN'S DISEASE IN BRAZIL.

Objectives: The purpose of this study is to describe associated factors and epidemiological aspects of Dupuytren's Disease in patients followed up in a Brazilian tertiary public hospital, at the Hand Surgery service. Methods: A cross-sectional study was performed from 2014 to 2019. Data collected included: age, gender, ancestry, associated comorbidity presence, phenobarbital, tobacco, and alcohol use, family history of Dupuytren's Disease and associated fibrotic diseases. Then, the patients underwent a clinical examination to identify and characterize the involvement of the fingers. The patients were also assessed in regard to whether they presented Dupuytren's Disease severity factors. Results: 140 patients were included, 70.7% men and 29.3% women. Only 42.3% reported being of European ancestry; 20% had first-degree relatives with the disease; 59.3% presented comorbidities, including hypertension, diabetes, chronic heart disease, dyslipidemia, epilepsy, and HIV infection; 15.8% had Ledderhose disease, 7.1% had Peyronie's disease. 31% were smokers, 16.6% were alcoholic, and 37.1% were phenobarbital users; 40% presented with a severe form of DD. Conclusion: The population studied was composed of Brazilians, most of whom did not report European ancestry; still, they presented several characteristics similar to those described in literature worldwide. Level of Evidence II; Prognostic Studies; Investigating the effect of a patient characteristic on the outcome of a disease .

Obejtivo: Descrever fatores associados e aspectos epidemiológicos da Doença de Dupuytren em uma população de pacientes acompanhados em serviço de Cirurgia de Mão de hospital público terciário brasileiro. Métodos: Realizou-se um estudo transversal entre os anos de 2014 e 2019. Coletamos dados como idade, gênero, ascendência, comorbidades associadas, doenças fibróticas associadas, uso de fenobarbital, uso de tabaco e álcool e histórico familiar de Doença de Dupuytren. Em seguida, realizamos exame clínico, caracterizando o acometimento dos dedos da mão. Também foi avaliado se os pacientes da amostra apresentavam fatores de gravidade da Doença de Dupuytren. Resultados: 140 pacientes foram incluídos, 70,7% eram homens e 29,3% mulheres. Apenas 42,3% dos pacientes relataram ascendência europeia; 20% apresentaram parentes de primeiro grau com a doença; 59,3% apresentaram comorbidades, incluindo hipertensão, diabetes, cardiopatia crônica, dislipidemia e infecção por HIV; 15,8% tinham doença de Ledderhose e 7,1% tinham doença de Peyronie. 31% eram fumantes, 16,6% declararam alcoolismo, 37,1% faziam uso de fenobarbital e 40% apresentaram a forma grave da DD. Conclusão: A população estudada foi composta por brasileiros que apesar de, em sua maioria, não relatarem ascendência europeia, apresentaram diversas características semelhantes às descritas na literatura mundial. Nível de Evidência II; Estudos Prognósticos; Investigação do efeito de característica de um paciente sobre o desfecho da doença.

Epidemiological aspects of dupuytren's disease in brazil / Aspectos epidemiológicos da doença de dupuytren no brasil

ABSTRACT Objectives: The purpose of this study is to describe associated factors and epidemiological aspects of Dupuytren's Disease in patients followed up in a Brazilian tertiary public hospital, at the Hand Surgery service. Methods: A cross-sectional study was performed from 2014 to 2019. Data collected included: age, gender, ancestry, associated comorbidity presence, phenobarbital, tobacco, and alcohol use, family history of Dupuytren's Disease and associated fibrotic diseases. Then, the patients underwent a clinical examination to identify and characterize the involvement of the fingers. The patients were also assessed in regard to whether they presented Dupuytren's Disease severity factors. Results: 140 patients were included, 70.7% men and 29.3% women. Only 42.3% reported being of European ancestry; 20% had first-degree relatives with the disease; 59.3% presented comorbidities, including hypertension, diabetes, chronic heart disease, dyslipidemia, epilepsy, and HIV infection; 15.8% had Ledderhose disease, 7.1% had Peyronie's disease. 31% were smokers, 16.6% were alcoholic, and 37.1% were phenobarbital users; 40% presented with a severe form of DD. Conclusion: The population studied was composed of Brazilians, most of whom did not report European ancestry; still, they presented several characteristics similar to those described in literature worldwide. Level of Evidence II; Prognostic Studies; Investigating the effect of a patient characteristic on the outcome of a disease .

RESUMO Obejtivo: Descrever fatores associados e aspectos epidemiológicos da Doença de Dupuytren em uma população de pacientes acompanhados em serviço de Cirurgia de Mão de hospital público terciário brasileiro. Métodos: Realizou-se um estudo transversal entre os anos de 2014 e 2019. Coletamos dados como idade, gênero, ascendência, comorbidades associadas, doenças fibróticas associadas, uso de fenobarbital, uso de tabaco e álcool e histórico familiar de Doença de Dupuytren. Em seguida, realizamos exame clínico, caracterizando o acometimento dos dedos da mão. Também foi avaliado se os pacientes da amostra apresentavam fatores de gravidade da Doença de Dupuytren. Resultados: 140 pacientes foram incluídos, 70,7% eram homens e 29,3% mulheres. Apenas 42,3% dos pacientes relataram ascendência europeia; 20% apresentaram parentes de primeiro grau com a doença; 59,3% apresentaram comorbidades, incluindo hipertensão, diabetes, cardiopatia crônica, dislipidemia e infecção por HIV; 15,8% tinham doença de Ledderhose e 7,1% tinham doença de Peyronie. 31% eram fumantes, 16,6% declararam alcoolismo, 37,1% faziam uso de fenobarbital e 40% apresentaram a forma grave da DD. Conclusão: A população estudada foi composta por brasileiros que apesar de, em sua maioria, não relatarem ascendência europeia, apresentaram diversas características semelhantes às descritas na literatura mundial. Nível de Evidência II; Estudos Prognósticos; Investigação do efeito de característica de um paciente sobre o desfecho da doença.

Turnover of SARS-CoV-2 Lineages Shaped the Pandemic and Enabled the Emergence of New Variants in the State of Rio de Janeiro, Brazil.

In the present study, we provide a retrospective genomic epidemiology analysis of the SARS-CoV-2 pandemic in the state of Rio de Janeiro, Brazil. We gathered publicly available data from GISAID and sequenced 1927 new genomes sampled periodically from March 2021 to June 2021 from 91 out of the 92 cities of the state. Our results showed that the pandemic was characterized by three different phases driven by a successive replacement of lineages. Interestingly, we noticed that viral supercarriers accounted for the overwhelming majority of the circulating virus (>90%) among symptomatic individuals in the state. Moreover, SARS-CoV-2 genomic surveillance also revealed the emergence and spread of two new variants (P.5 and P.1.2), firstly reported in this study. Our findings provided important lessons learned from the different epidemiological aspects of the SARS-CoV-2 dynamic in Rio de Janeiro. Altogether, this might have a strong potential to shape future decisions aiming to improve public health management and understanding mechanisms underlying virus dispersion.

POSTOPERATIVE RETROSPECTIVE ANALYSIS OF THE TREATMENT OF DUPLICATED THUMB.

OBJECTIVE: To evaluate postoperative epidemiological and functional factors in patients operated to treat duplicate thumb. METHODS: This retrospective case series evaluated 20 patients (23 thumbs) treated from January 2012 to December 2016 at our service. Epidemiological and clinical factors were studied, including Tada score. RESULTS: Of the 34 children who were treated surgically, only 20 appeared for the functional evaluation and were included in the study. Of the operated cases, 60% were Wassel type 4. All evaluated cases had good functional results (Tada score ≥5, mean score: 6.65). The most frequently used surgical technique was resection of the radial thumb with reconstruction of the radial collateral ligament (47.8% of cases). CONCLUSION: Surgical correction of duplicated thumb yields good results, as long as attention is paid to abnormalities in bones, ligaments, and tendons. Level of Evidence IV; Case series.

OBJETIVO: Avaliar os fatores epidemiológicos e funcionais pós operatórios dos pacientes operados por duplicação de polegar. MÉTODOS: Essa é uma série retrospectiva de casos em que foram avaliados 20 pacientes (23 polegares), operados entre janeiro de 2012 e dezembro de 2016, no Hospital Menino Jesus/ SP. Foram estudados fatores epidemiológicos e clínicos, dentre os quais o score funcional de Tada. RESULTADOS: Das 34 crianças operadas, apenas 20 compareceram para avaliação funcional. Dos casos operados, 60% eram Wassel tipo 4. Todos os casos avaliados obtiveram resultado funcional bom (Tada maior ou igual a 5), com score médio de 6,65. A técnica cirúrgica mais utilizada foi a ressecção do polegar radial com reconstrução do ligamento colateral radial, presente em 47,8% das vezes. CONCLUSÃO: A correção cirúrgica da duplicação de polegar cursa com bons resultados, desde que se atente para as anormalidades osteoligamentares e tendíneas. Nível de Evidência IV; Série de casos.

Postoperative retrospective analysis of the treatment of duplicated thumb / Análise retrospectiva pós-operatória do tratamento das duplicações de polegar

ABSTRACT Objective To evaluate postoperative epidemiological and functional factors in patients operated to treat duplicate thumb. Methods This retrospective case series evaluated 20 patients (23 thumbs) treated from January 2012 to December 2016 at our service. Epidemiological and clinical factors were studied, including Tada score. Results Of the 34 children who were treated surgically, only 20 appeared for the functional evaluation and were included in the study. Of the operated cases, 60% were Wassel type 4. All evaluated cases had good functional results (Tada score ≥5, mean score: 6.65). The most frequently used surgical technique was resection of the radial thumb with reconstruction of the radial collateral ligament (47.8% of cases). Conclusion Surgical correction of duplicated thumb yields good results, as long as attention is paid to abnormalities in bones, ligaments, and tendons. Level of Evidence IV; Case series.

RESUMO Objetivo Avaliar os fatores epidemiológicos e funcionais pós operatórios dos pacientes operados por duplicação de polegar. Métodos Essa é uma série retrospectiva de casos em que foram avaliados 20 pacientes (23 polegares), operados entre janeiro de 2012 e dezembro de 2016, no Hospital Menino Jesus/ SP. Foram estudados fatores epidemiológicos e clínicos, dentre os quais o score funcional de Tada. Resultados Das 34 crianças operadas, apenas 20 compareceram para avaliação funcional. Dos casos operados, 60% eram Wassel tipo 4. Todos os casos avaliados obtiveram resultado funcional bom (Tada maior ou igual a 5), com score médio de 6,65. A técnica cirúrgica mais utilizada foi a ressecção do polegar radial com reconstrução do ligamento colateral radial, presente em 47,8% das vezes. Conclusão A correção cirúrgica da duplicação de polegar cursa com bons resultados, desde que se atente para as anormalidades osteoligamentares e tendíneas. Nível de Evidência IV; Série de casos.

Novo desenvolvimentismo e liberalismo enraizado / New developmentalism and embedded liberalism

O objetivo geral deste artigo é discutir a evolução da formulação político‑ideológica de desenvolvimento econômico conhecida como novo desenvolvimentismo. O objetivo específico é demonstrar a hipótese de que o novo desenvolvimentismo é mais uma versão do liberalismo enraizado, que exprime o compromisso entre as diretrizes estratégicas do liberalismo e a intervenção estatal orientada para a estabilização macroeconômica.

The general objective of this article is to discuss the evolution of the political and ideological formulation of the economic development known as new developmentalism. The specific objective is to demonstrate the hypothesis that the new developmentalism is a version of the embedded liberalism, that expresses the compromise between the strategic guidelines of the liberalism and the state interventionism focused on macroeconomic stabilization.

Anilinepropylsilica xerogel used as a selective Cu (II) adsorbent in aqueous solution.

The metal ion adsorption properties of the microporous hybrid anilinepropylsilica xerogel were studied using divalent copper, zinc, and cadmium ions in aqueous solutions in concentrations ranging from 10(-4) up to 5x10(-3) moll(-1). At low concentrations the surface of the solid phase presents selectivity for Cu (II), even in competitive conditions. This preferential sorption ability for copper in relation to zinc and cadmium ions was interpreted by considering the xerogel morphology.

Electrochemical oxidation of N-p-toluenesulfinamides.

[reaction: see text] Contrasting and interesting electrochemical behavior is observed in anodic oxidation of N-substituted p-toluenesulfinamides under controlled current conditions. For sulfinamides derived from secondary alkylamines and primary arylamines, the N-sulfinyl group is removed and the corresponding amines are formed; for sulfinamides derived from primary alkylamines, sulfur oxidation yields the corresponding sulfonamides in good yields.