Metal-ring interactions in group 2 ansa-metallocenes: assessed with the local vibrational mode theory.

Ansa-metallocenes, a vital class of organometallic compounds, have attracted significant attention due to their diverse structural motifs and their pivotal roles in catalysis and materials science. We investigated 37 distinct group 2 ansa-metallocenes at the B3LYP-D3/def2-TZVP level of theory. Utilizing local mode force constants derived from our local vibrational mode theory, including a special force constant directly targeting the metal-ring interaction, we could unveil latent structural differences between solvated and non-solvated metallocenophanes and the influence of the solvent on complex stability and structure. We could quantify the intrinsic strength of the metal-cyclopentadienyl (M-Cp) bonds and the influence of the bridging motifs on the stiffness of the Cp-M-Cp angles, another determinant of complex stability. LMA was complemented by the analysis of electronic density, utilizing the quantum theory of atoms in molecules (QTAIM), which confirmed both the impact of solvent coordination on the strength of the M-Cp bond(s) and the influence of the bridging motif on the Cp-M-Cp angles. The specific effect of the ansa-motif on the M-Cp interaction was further elucidated by a comparison with linear/bent metallocene structures. In summary, our results identify the local mode analysis as an efficient tool for unraveling the intricate molecular properties of ansa-metallocenes and their unique structural features.

Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study.

We investigated the intrinsic strength of distal and proximal FeN bonds for both ferric and ferrous oxidation states of bishistidyl hemoproteins from bacteria, animals, human, and plants, including two cytoglobins, ten hemoglobins, two myoglobins, six neuroglobins, and six phytoglobins. As a qualified measure of bond strength, we used local vibrational force constants k a (FeN) based on local mode theory developed in our group. All calculations were performed with a hybrid QM/MM ansatz. Starting geometries were taken from available x-ray structures. k a (FeN) values were correlated with FeN bond lengths and covalent bond character. We also investigated the stiffness of the axial NFeN bond angle. Our results highlight that protein effects are sensitively reflected in k a (FeN), allowing one to compare trends in diverse protein groups. Moreover, k a (NFeN) is a perfect tool to monitor changes in the axial heme framework caused by different protein environments as well as different Fe oxidation states.

Hydrogen Sulfide Ligation in Hemoglobin I of Lucina pectinata─A QM/MM and Local Mode Study.

In this study, we investigated the interaction between the H2S ligand and the heme pocket of hemoglobin I (HbI) of Lucina pectinata for the wild-type protein; three known mutations where distal glutamine is replaced by hydrophobic valine (Gln64Val) and hydrophilic histidine in both protonation forms (Gln64Hisϵ and Gln64Hisδ); five known mutations of the so-called phenyl cage, replacing the hydrophobic phenylalanines Phe29 and Phe43 with tyrosine (Tyr), valine (Val), or leucine (Leu); and two additional mutations, Phe68Tyr and Phe68Val, in order to complement previous studies with new insights about the binding mechanism at the molecular level. A particular focus was on the intrinsic strengths of the chemical bonds involved, utilizing local vibrational force constants based on combined quantum mechanical-molecular mechanical calculations. Wild-type protein and mutations clustered into two distinct groups: Group 1 protein systems with a proton acceptor in the distal protein pocket, close to one of the H2S bonds, and Group 2 protein systems without a hydrogen acceptor close by in the active site of the protein. According to our results, the interactions between H2S and HbI of Lucina pectinata involve two important elements, namely, binding of H2S to Fe of the heme group, followed by the proton transfer from the HS bond to the distal residue. The distal residue is additionally stabilized by a second proton transfer from the distal residue to COO- of the propionate group in heme. We could identify the FeS bond as a key player and discovered that the strength of this bond depends on two mutual factors, namely, the strength of the HS bond involved in the proton transfer and the electrostatic field of the protein pocket qualifying the FeS bond as a sensitive probe for monitoring changes in H2S ligation upon protein mutations. We hope our study will inspire and guide future experimental studies, targeting new promising mutations such as Phe68Tyr, Phe68Val, or Phe43Tyr/Phe68Val.

Noncovalent π Interactions in Mutated Aquomet-Myoglobin Proteins: A QM/MM and Local Vibrational Mode Study.

Protein dynamics and function is strongly connected to the energy flow taking place. Myoglobin (Mb) and its mutations are ideal systems to study the process of vibrational energy transfer (VET) at the molecular level. Anti-Stokes ultraviolet resonance Raman studies using a tryptophan (Trp) probe, introduced at different Mb positions by amino acid replacement, have suggested that the amount of VET depends on the position of the Trp probe relative to the heme group. Inspired by this experimental work, we explored the strength of noncovalent π interactions, as well as covalent interactions for both the axial and distal ligands bound to iron in aquomet-Mb with the local vibrational mode analysis (LMA), originally developed by Konkoli and Cremer. Two sets of noncovalent interactions were investigated: (1) the interaction between the water ligand and Trp rings and (2) the interaction between the Trp and the porphyrin rings of the heme group. We assessed the strength of these noncovalent interactions via a special local mode force constant. Various Trp-modified water-bound ferric Mb proteins in the ground state were studied (6 in total) using gas-phase and QM/MM calculations followed by LMA. Our results disclose that VET is indeed dependent on the position of the Trp probe relative to the heme group but also on the tautomeric nature of distal histidine. They provide new guidelines on how to assess noncovalent π interactions in proteins utilizing LMA and how to use these data to explore VET, and more generally protein dynamics and function.

Reaction mechanism - explored with the unified reaction valley approach.

One of the ultimate goals of chemistry is to understand and manipulate chemical reactions, which implies the ability to monitor the reaction and its underlying mechanism at an atomic scale. In this article, we introduce the Unified Reaction Valley Approach (URVA) as a tool for elucidating reaction mechanisms, complementing existing computational procedures. URVA combines the concept of the potential energy surface with vibrational spectroscopy and describes a chemical reaction via the reaction path and the surrounding reaction valley traced out by the reacting species on the potential energy surface on their way from the entrance to the exit channel, where the products are located. The key feature of URVA is the focus on the curving of the reaction path. Moving along the reaction path, any electronic structure change of the reacting species is registered by a change in the normal vibrational modes spanning the reaction valley and their coupling with the path, which recovers the curvature of the reaction path. This leads to a unique curvature profile for each chemical reaction, with curvature minima reflecting minimal change and curvature maxima indicating the location of important chemical events such as bond breaking/formation, charge polarization and transfer, rehybridization, etc. A decomposition of the path curvature into internal coordinate components or other coordinates of relevance for the reaction under consideration, provides comprehensive insight into the origin of the chemical changes taking place. After giving an overview of current experimental and computational efforts to gain insight into the mechanism of a chemical reaction and presenting the theoretical background of URVA, we illustrate how URVA works for three diverse processes, (i) [1,3] hydrogen transfer reactions; (ii) α-keto-amino inhibitor for SARS-CoV-2 Mpro; (iii) Rh-catalyzed cyanation. We hope that this article will inspire our computational colleagues to add URVA to their repertoire and will serve as an incubator for new reaction mechanisms to be studied in collaboration with our experimental experts in the field.

Association of Eating Patterns and Diabetic Kidney Disease in Type 2 Diabetes: A Cross-Sectional Study.

OBJECTIVE: The aim of this cross-sectional study was to evaluate the relationship between eating patterns and diabetic kidney disease in patients with type 2 diabetes. METHODS: Outpatients underwent clinical and nutritional evaluation. Dietary information was obtained through a validated quantitative food frequency questionnaire, and eating patterns were identified by cluster analysis. Diabetic kidney disease was defined as an estimated glomerular filtration rate <60 mL/min/1.73 m2 and/or persistently elevated urinary albumin concentration (albuminuria ≥ 14 mg/L). Procedures involving patients were approved by the Hospital's Ethics Committee. Patients with type 2 diabetes treated at university hospital and tertiary referral center, southern Brazil. RESULTS: A total of 329 patients were evaluated: mean age 62 ± 10 years, body mass index 30.9 ± 4.2 kg/m2, glycated hemoglobin 8.7% ± 2.0, and 10 (5 to 19) years of diabetes duration. Four eating patterns were identified based on cluster analysis: healthy= dairy products, fruits, and vegetables; snacks= dairy products, whole breads, vegetables, and low-calorie products; processed foods= refined carbohydrates and processed meat, and red meat= red meat. Poisson regression models confirmed that snack eaters (PR = 1.48, 95% CI 1.10, 1.99; P = .010) and red meat eaters (PR = 1.93, 95% CI 1.29, 2.89; P = .001) were associated with diabetic kidney disease. CONCLUSION: In this sample of outpatients with type 2 diabetes, the patterns of snacks and red meat were associated with diabetic kidney disease as compared to a healthy pattern.

Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems.

LModeAGen, a new protocol for the automatic determination of a nonredundant, complete set of local vibrational modes is reported, which is based on chemical graph concepts. Whereas local mode properties can be calculated for a selection of parameters targeting specific local modes of interest, a complete set of nonredundant local mode parameters is requested for the adiabatic connection scheme (ACS), relating each local vibrational mode with a normal mode counterpart, and for the decomposition of normal modes (CNM) in terms of local mode contributions, a unique way to analyze vibrational spectra. So far, nonredundant parameter sets have been generated manually following chemical intuition or from a set of redundant parameters in a trial-and-error fashion, which has hampered the study of larger systems with hundreds of parameters. LModeAGen was successfully applied for a test set of 11 systems, ranging from small molecules to the large QM (>100 atoms) subsystem of carbomonoxy-neuroglobin protein, described with a hybrid QM/MM method. The ωB97X-D/aug-cc-pVDZ, M06L/def2-TZVP, and QM/MM ωB97X-D/6-31G(d,p)/AMBER model chemistries were adopted for the description of the molecules in the test set. Our new protocol is an important step forward for a routine ACS and CNM analysis of the vibrational spectra of complex and large systems with hundreds of atoms, providing new access to important encoded electronic structure information.

The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena.

This Feature Article starts highlighting some recent experimental and theoretical advances in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this striving field. The local mode theory is then reviewed, showing how local vibrational modes are derived from fundamental normal modes. New features are introduced that add to current theoretical efforts: (i) a unique measure of bond strength based on local mode force constants ranging from bonding in single molecules in different environments to bonding in periodic systems and crystals and (ii) a new way to interpret vibrational spectra by pinpointing and probing interactions between particular bond stretching contributions to the normal modes. All of this represents a means to work around the very nature of normal modes, namely that the vibrational motions in polyatomic molecules are delocalized. Three current focus points of the local mode analysis are reported, demonstrating how the local mode analysis extracts important information hidden in vibrational spectroscopy data supporting current experiments: (i) metal-ligand bonding in heme proteins, such as myoglobin and neuroglobin; (ii) disentanglement of DNA normal modes; and (iii) hydrogen bonding in water clusters and ice. Finally, the use of the local mode analysis by other research groups is summarized. Our vision is that in the future local mode analysis will be routinely applied by the community and that this Feature Article serves as an incubator for future collaborations between experiment and theory.

The copy number variation of GSTM1 as a promising prognostic factor of oral squamous cell carcinoma.

OBJECTIVE: The aim of this study was to investigate whether the copy number variation (CNV) of GSTM1 and GSTT1 is related to the occurrence of oral squamous cell carcinoma (OSCC) relapses, along the overall and progression-free survival of patients. STUDY DESIGN: A total of 234 OSCC patients were recruited from the Heliópolis hospital and they were distributed among 4 groups according to the occurrence of OSCC relapses. Fisher exact test, odds ratio (OR), and 95% CI were determined to investigate the chances of OSCC progression. The overall and progression-free survival were analyzed by the Kaplan-Meier and Cox regression methods. RESULTS: The CNV of GSTM1 analysis showed that one copy of the gene was associated with reduced chances of OSCC recurrences (OR 0.45; 95% CI 0.25-0.81) and decreased the risk of tumor progression (HR 0.50; 95% CI 0.33-0.75). Furthermore, one copy of GSTM1 was related to a better overall survival rate (HR 0.63; 95% CI 0.0.44-0.91). Regarding the CNV of GSTT1, no copies were associated with the chances of OSCC relapses, the overall survival, or the progression-free survival. CONCLUSIONS: The CNV of GSTM1 may be applied to predict OSCC relapses and aid the treatment management, which might improve the survival rates of patients.

Many hands make light work: CNV of GSTM1 effect on the oral carcinoma risk.

BACKGROUND: Genetic alterations of oral squamous cell carcinoma (OSCC) allow the understanding of the oral carcinogenesis and the identification of molecular biomarkers that aid the early diagnosis of the disease. The copy number variation (CNV) of GSTM1 and GSTT1 are promising targets because these two genes codify enzymes that perform the inactivation of tobacco carcinogens, which are the main risk factor of OSCC. However, the different levels of - detoxification mechanism in relation to each copy of the genes are unknown. Therefore, this study aimed to investigate the possible association of the CNV of GSTM1 and GSTT1 with the risk of development of OSCC. METHODS: A total of 234 OSCC patients and 422 patients without any cancer diagnoses were recruited from Heliópolis Hospital from 2000 to 2011. The CNV was determined by TaqMan real-time PCR and the CopyCaller software. Odds ratio (OR) and 95% confidence interval (95% CI) values were calculated by Multiple Logistic Regression. RESULTS: Most OSCC patients reported they continued smoking high amounts of cigarettes despite the tumor diagnosis. The CNV of GSTM1 varied from zero to two copies and the analysis revealed that two copies of GSTM1 decreased by 53% the OSCC risk (OR 0.47; 95% CI 0.24-0.92) and the risk of the tumor was modified according to the interaction of the CNV of GSTM1 and the cigarette smoking consumption, which for the amount of 40 packs-year of cigarettes the OSCC risk diminished progressively according to the increase of copies of GSTM1. Although the GSTT1 gene varied from zero to three copies, none of them were associated with the tumor risk. CONCLUSION: The findings suggest that the CNV of GSTM1 might be applied as a tool for the surveillance of patients and the early detection of OSCC.

Avaliação do consumo de frutas em pacientes com diabetes mellitus tipo 2 / Fruit consumption in patients with type 2 diabetes mellitus

Introdução: O impacto do consumo de frutas sobre a saúde de pacientes com diabetes mellitus tipo 2 (DM2) requer investigações. O objetivo deste estudo foi avaliar o consumo de frutas em pacientes com DM2 e identificar a sua associação com parâmetros de controle glicêmico.Métodos: Foram incluídos 197 pacientes ambulatoriais com DM2, submetidos à avaliação clínica, sociodemográfica, antropométrica, laboratorial e de consumo alimentar. A ingestão alimentar total e o consumo de frutas foram avaliados por questionário quantitativo de frequência alimentar. Os pacientes com menor e maior consumo de frutas (de acordo com a mediana) foram comparados.Resultados: A média do consumo de frutas foi de 593,66 ± 330,74 g/dia. Entre os menores e maiores consumidores de frutas, os valores de glicemia (169,42 ± 70,83 vs. 158,62 ± 64,56 mg/dL; p = 0,273) e hemoglobina glicada (8,39 ± 1,68 vs. 8,68 ± 2,38%; p = 0,319) não foram diferentes, assim como as demais variáveis. Os pacientes com maior consumo de frutas apresentaram maior ingestão de energia (p < 0,001), carboidratos (p < 0,001) e fibras (p = 0,006) e uma menor ingestão de proteínas (p = 0,015), lipídeos totais (p = 0,040) e seus tipos. O grupo que mais consumiu frutas apresentou uma maior ingestão de vitamina C (p < 0,001) e potássio (p < 0,001) e um menor consumo de sódio (p = 0,001). Foi observado ainda uma correlação negativa entre o consumo de frutas e o índice glicêmico da dieta (p = 0,05).Conclusão: Não houve diferença na glicemia em jejum e no valor de hemoglobina glicada entre os pacientes com DM2 com maior e menor consumo de frutas.

Introduction: The impact of fruit consumption on the health of patients with type 2 diabetes mellitus (T2DM) warrants investigation. The aim of this study was to evaluate fruit consumption in patients with T2DM and to identify its association with glycemic control parameters.Methods: We included 197 outpatients with T2DM who underwent clinical, sociodemographic, anthropometric, laboratory, and food consumption assessments. A food frequency questionnaire was used to assess total food intake and fruit consumption. Patients with lower and higher fruit consumption (according to the median) were compared.Results: Average fruit consumption was 593.66 ± 330.74 g/day. Blood glucose (169.42 ± 70.83 vs. 158.62 ± 64.56 mg/dL; p = 0.273) and glycated hemoglobin (8.39 ± 1.68% vs. 8.68 ± 2.38%; p = 0.319) levels did not differ between the lower and higher fruit consumption groups, nor did the other variables. Patients with higher fruit consumption had a higher intake of energy (p < 0.001), carbohydrates (p < 0.001), and fibers (p = 0.006) but a lower intake of proteins (p = 0.015) and total and different types of lipids (p = 0.040). The higher consumption group had higher vitamin C (p < 0.001) and potassium (p < 0.001) intake and lower sodium intake (p = 0.001). We identified a negative correlation between fruit consumption and the diet's glycemic index (p = 0.05).Conclusion: Fasting blood glucose and glycated hemoglobin levels did not differ between the higher and lower fruit consumption groups.

Exploring the Role of Alcohol Metabolizing Genotypes in a 12-Week Clinical Trial of Naltrexone for Alcohol Use Disorder.

Background: The efficacy of naltrexone in the treatment of alcohol use disorder (AUD) has been associated with a set of variables not directly related with the expression of opioid receptors. All the variables have been found to be highly associated with AUD itself or more severe clinical levels of AUD. Objectives: Given the high association between alcohol metabolizing enzymes (AME) and the outcome of AUD, the present study aims to investigate the role of AME genotype variants in the treatment of AUD with naltrexone. Methods: We carried out a 12-week longitudinal clinical trial based on the treatment of AUD patients with naltrexone (N = 101), stratified by different alcohol metabolization genotypes. Genotyping was performed after the inclusion of the patients in the study, based on the individual presence of single nucleotide polymorphisms (SNPs) in the ADH (alcohol dehydrogenase)1B (ADH1B*2 and ADH1B*3), ADH1C (ADHC*1) and ALDH (aldehyde dehydrogenase) 2 (ALDH2*2) genes. The outcome of alcohol use has been monitored employing the timeline follow-back during the treatment. Results: The ADH1C*1 (Ile350Val, rs698) and ALDH2*2 (Glu504Lys, rs671) polymorphisms were associated with a better response to naltrexone treatment, whereas the ADH1B*3 (Arg370Cys, rs2066702) allelic variant showed a negative outcome. Conclusions: The present study explores a genomic setting for the treatment of AUD with naltrexone. According to our findings, the association between ADH1C*1 and ALDH2*2 variants and better outcomes suggests a successful treatment, whereas the ADH1B*3 mutated allele might lead to an unsuccessful treatment. Further studies should be performed to investigate the relationship between alcohol metabolizing genotypes, the family history of alcohol use disorders and the effect of naltrexone on the outcomes. Genotyping may be a valuable tool for precision-medicine and individualized approach, especially in the context of alcohol use disorders. The small number of subjects was the main limitation of the present study.

Morse Fall Scale: grau de risco de queda em idosos hospitalizados / Morse Fall Scale: fall risk degree in hospitalized elderly / Escala de caídas de Morse: grado de riesgo de caída en ancianos hospitalizados

Introdução: O envelhecimento é um processo natural e inevitável, que provoca alterações fisiológicas em diversos sistemas do organismo humano, inclusive no sistema musculoesquelético. A prevenção de quedas deve ser fundamentada na adoção de práticas baseadas em evidências, portanto está recomendado o uso de escalas que identifiquem condições de riscos. Objetivos: Aplicar a Morse Fall Scale a idosos hospitalizados, identificar e classificar o grau de risco para queda e caracterizar os sujeitos do estudo. Método: Trata-se de um estudo descritivo, quantitativo, envolvendo idosos hospitalizados no Hospital-Escola Emílio Carlos, de Catanduva-SP, realizado através de questionário estruturado. Resultados: Foram entrevistados 63 idosos; as idades mínima e máxima foram, respectivamente, 60 e 92 anos, com média de 73,8 anos, mediana de 75 anos e moda de 73 anos; 22,2% dos idosos usavam algum dispositivo de apoio à marcha, como muletas, bengala ou andador. As quedas foram mais comuns nos homens. Quanto ao risco para queda foram encontrados: 4,8% dos idosos sem risco; 33,3% com baixo risco; 61,9% com alto risco. Conclusão: Os dados obtidos corroboram a idade avançada como importante fator de risco para quedas, além do sexo masculino, fator que apareceu associado à maior porcentagem de superestimação da capacidade de deambulação entre os homens. Apesar de a hospitalização favorecer a ocorrência de quedas entre os idosos, a prevenção destas deve alcançar também o ambiente extra-hospitalar. (AU)

Introduction: Aging is a natural and inevitable process that causes physiological changes in various systems of the human organism, including the musculoskeletal system. Fall prevention should be based on the adoption of evidence-based practices, so it is recommended to use scales that identify risk conditions. Objectives: To apply Morse Fall Scale to hospitalized elderly, to identify and classify the degree of risk of falling and to characterize the study subjects. Methods: This is a descriptive and quantitative study involving hospitalized elderly at Hospital-Escola Emilio Carlos, Catanduva-SP, conducted through a structured questionnaire. Results: 63 elderly were interviewed; the minimum and maximum ages were, respectively, 60 and 92 years old, with an average of 73.8 years, median of 75 and modal of 73 years old; 22.2% of the elderly used some gait support device such as crutches, cane or walker. Falls were more common in men. Regarding the risk of falling were found: 4.8% of the elderly without risk; 33.3% with low risk; 61.9% at high risk. Conclusion: The data obtained corroborate advanced age as an important risk factor for falls, in addition to males, a factor that appeared associated with a higher percentage of overestimation of walking ability among men. Although hospitalization favors the occurrence of falls among the elderly, their prevention should also reach the out-of-hospital environment.(AU)

Introducción: El envejecimiento es un proceso natural e inevitable que causa cambios fisiológicos en varios sistemas del organismo humano, incluido el sistema musculoesquelético. La prevención de caídas debe basarse en prácticas basadas en evidencia, por lo que se recomienda usar escalas que identifiquen las condiciones de riesgo. Objetivos: Aplicar la Escala de Caída de Morse a ancianos hospitalizados, identificar y clasificar el grado de riesgo de caída y caracterizar a los sujetos del estudio. Método: Este es un estudio descriptivo y cuantitativo en el que participaron ancianos hospitalizados en el Hospital-Escola Emilio Carlos, Catanduva-SP, realizado a través de un cuestionario estructurado. Resultados: Fueron entrevistados 63 ancianos; las edades mínimas y máximas fueron, respectivamente, de 60 y 92 años, con un promedio de 73.8 años, mediana de 75 años y moda de 73 años; el 22.2% de los ancianos usaba algún dispositivo de soporte de la marcha, como muletas, bastón o andador. Las caídas fueron más comunes en los hombres. En cuanto al riesgo de caída se encontraron: 4,8% de los ancianos sin riesgo; 33.3% con bajo riesgo; 61.9% en alto riesgo. Conclusión: Los datos obtenidos corroboran la edad avanzada como un factor de riesgo importante para caídas, además de los hombres, un factor que apareció asociado con un mayor porcentaje de sobreestimación de la capacidad de caminar entre los hombres. Aunque la hospitalización favorece la aparición de caídas entre los ancianos, su prevención también debe llegar al entorno fuera del hospital.(AU)

Polymorphisms of CHRNA3 and CHRNA5: Head and neck cancer and cigarette consumption intensity in a Brazilian population.

BACKGROUND: Cigarette consumption has been identified as the main non-etiological factor in head and neck cancer (HNC) development. One of the main compounds in cigarettes is nicotine, which binds directly to nicotine acetylcholine receptors (nAchRs) in the body, which are encoded by different genes of the CHRNA family. Polymorphisms in some of these genes have been studied in relation to the risk of HNC and cigarette consumption intensity. The aim of this study was to evaluate whether there were associations between the CHRNA3 (rs578776) and CHRNA5 (rs16969968) polymorphisms and HNC risk and between the polymorphisms and the intensity of cigarette consumption. METHODS: A total of 1,067 individuals from Heliopolis Hospital in São Paulo were investigated, including 619 patients with HNC and 448 patients without diagnosed tumors. All participants answered a questionnaire about sociodemographic information and cigarette consumption data. The polymorphisms were determined by TaqMan genotyping by real-time PCR. RESULTS: The polymorphisms studied, rs578776 (CHRNA3) and rs16969968 (CHRNA5), did not have an association with HNC risk, but the rs16969968 homozygous genotype was associated with increased cigarette consumption intensity (OR 1.93, 95% CI 1.05-3.58). CONCLUSION: The polymorphism CHRNA5 can be considered an indirect risk factor for neoplasms in these Brazilian samples when cigarette consumption increased.

Diet Quality and Glycemic Control in Patients with Type 2 Diabetes.

BACKGROUND: The overall diet quality of individuals and populations can be assessed by dietary indexes based on information from food surveys. Few studies have evaluated the diet quality of individuals with type 2 diabetes or its potential associations with glycemic control. OBJECTIVE: To evaluate the relationship between diet quality and glycemic control. DESIGN: Cross-sectional study with consecutive enrollment from 2013 to 2016. PARTICIPANTS: Outpatients with type 2 diabetes treated at a university hospital in southern Brazil. MAIN OUTCOME MEASURES: Dietary information was obtained by a quantitative food frequency questionnaire validated for patients with diabetes. Overall diet quality was evaluated by the Healthy Eating Index 2010. Glycemic control was assessed by fasting plasma glucose and glycated hemoglobin. STATISTICAL ANALYSES: A receiver operating characteristic curve was constructed to find the optimal Healthy Eating Index cutoff point to discriminate diet quality, considering good glycemic control as glycated hemoglobin level <7%. Patients were then classified as having lower vs higher diet quality, and the two groups were compared statistically. Logistic regression models were constructed with glycated hemoglobin level ≥7% as the dependent variable, adjusted for age, current smoking, diabetes duration and treatment, physical activity, body mass index, high-density lipoprotein cholesterol level, and energy intake. RESULTS: A total of 229 patients with type 2 diabetes (median age=63.0 years [interquartile range=58.0 to 68.5 years]; diabetes duration=10.0 years [interquartile range=5 to 19 years]; body mass index 30.8±4.3; and glycated hemoglobin=8.1% [interquartile range=6.9% to 9.7%]) were evaluated. A Healthy Eating Index score >65% yielded the best properties (area under the receiver operator characteristic curve=0.60; sensitivity=71.2%; specificity=52.1%; P=0.018). Patients with lower-quality diets were younger and more likely to be current smokers than patients with higher-quality diets. After adjusting for confounders, patients with lower-quality diets had nearly threefold odds of poorer glycemic control (2.92; 95% CI 1.27 to 6.71; P=0.012) than those in the higher-quality diet group. CONCLUSIONS: Lower diet quality, defined as an Healthy Eating Index 2010 score <65%, was associated with poor glycemic control in this sample of outpatients with type 2 diabetes.

Influência de uma dieta hipoglucídica e hiperproteica de longa duração no ganho ponderal, consumo alimentar e perfil bioquímico de ratos wistar machos / Influence of a long-lasting hypoglycemic and hyperprotein diet on weight gain, food intake and biochemical profile of male wistar rats / Influencia de una dieta hipoglucídica y hiperproteica de larga duración en el ganado ponderal, consumo alimentar y perfil bioquímico de ratos wistar machos

Introdução: A obesidade é uma doença caracterizada por ganho de peso devido ao aumento do tecido adiposo ou massa gorda no organismo. Atualmente, esta condição é considerada um problema de saúde pública, pois representa importante fator de risco para outras doenças crônicas degenerativas. Objetivo: verificar os efeitos de uma dieta hipoglucídica e hiperproteica no ganho ponderal e perfil bioquímico de ratos wistar machos...(AU)

Introduction: Obesity is a disease characterized by weight gain due to increased fat or fat mass in the body. Currently, this condition is considered a public health problem, as it represents an important risk factor for other chronic degenerative diseases. Objective: to verify the effects of a high protein and hypoglycemic diet on weight gain and biochemical profile of male wistar rats ... (AU)

Introducción: la obesidad es una enfermedad caracterizada por el aumento de peso debido al aumento de grasa o masa grasa en el cuerpo. Actualmente, esta condición se considera un problema de salud pública, ya que representa un factor de riesgo importante para otras enfermedades degenerativas crónicas. Objetivo: verificar los efectos de una dieta alta en proteínas e hipoglucemiante en el aumento de peso y el perfil bioquímico de ratas wistar machos ... (AU)

How many copies of GSTM1 and GSTT1 are associated with head and neck cancer risk?

Purpose: GSTM1 and GSTT1 present a polymorphism that can drive complete gene deletions. The current methodology can powerfully determine GSTM1 and GSTT1 copy number variations (CNVs), which may clarify the real contribution of each gene copies to the cellular detoxification process and tumour risk. However, only analysing the presence/absence of these genes yielded controversial results for several disorders, including cancer. Because head and neck cancer (HNC) is becoming a serious global health problem, this study determined the CNVs of GSTM1 and GSTT1 in an HNC case-control population and investigated the possible association between gene copy numbers and tumour risk. Methods: CNV was evaluated by (Ct) 2-ΔΔCt qPCR methodology in 619 HNC patients and 448 patients with no tumour diagnosis. Results: The genes copy number range was 0-3. The CNV of GSTM1 and GSTT1 frequencies were similar between the cases and control. Thus, none copy of GSTM1 and GSTT1 were associated with HNC risk. Notwithstanding, one copy of both genes had higher frequencies among individuals who carried GSTM1 and GSTT1. Conclusions: One copy number of GSTM1 and GSTT1 presented a higher frequency among carrier genes, but the CNV of GSTM1 and GSTT1 was not associated with HNC risk.

Eating Patterns and Health Outcomes in Patients With Type 2 Diabetes.

Purpose: To evaluate the relationship between eating patterns and therapeutic target's achieving in patients with type 2 diabetes. Methods: In this cross-sectional study, patients underwent clinical, laboratory, and nutritional evaluations. Dietary intake was assessed by a quantitative food frequency questionnaire and eating patterns identified by cluster analysis. The therapeutic targets were as follows: blood pressure, <140/90 mm Hg; BMI, <25 kg/m2 (<27 kg/m2 for elderly); waist circumference, <94 cm for men and <80 cm for women; fasting plasma glucose, <130 mg/dL; HbA1c, <7%; triglycerides, <150 mg/dL; HDL-cholesterol, >40 mg/dL for men and >50 mg/dL for women; LDL-cholesterol, <100 mg/dL. Results: One hundred ninety seven patients were studied. We identified two eating patterns: "unhealthy" (n = 100)-high consumption of refined carbohydrates, ultra-processed foods, sweets and desserts (P < 0.05); and "healthy" (n = 97)-high intake of whole carbohydrates, dairy, white meat, fish, fruits and vegetables (P < 0.05). The healthy group more frequently achieved therapeutic targets for fasting plasma glucose, HbA1c, and LDL-cholesterol than the unhealthy group. Poisson regression confirmed the association of healthy eating pattern with attaining the therapeutic target for fasting plasma glucose [PR, 1.59 (95% CI, 1.01 to 2.34); P = 0.018], HbA1c [PR, 2.09 (95% CI, 1.17 to 3.74); P = 0.013], and LDL-cholesterol [PR, 1.37 (95% CI, 1.01 to 1.86); P = 0.042]. Conclusions: A healthy eating pattern, including the frequent intake of whole carbohydrates, dairy, white meat, fish, fruits, and vegetables, is associated with reduced fasting plasma glucose, HbA1c, and LDL cholesterol levels in patients with type 2 diabetes.