bluuebunny/crossref_metadata_2025 huggingface dataset:
Sistematização da Assistência de Enfermagem e a Segurança do Paciente no Ambiente Domiciliar
Authors: Dos Santos Fernanda Bernardo , Cavalcanti Valente Geilsa Soraia
Published: January 2021

Objetivos: Identificar os tipos de riscos relacionados à segurança que os pacientes acamados estão mais expostos em seu domicílio e descrever as dificuldades que a equipe multidisciplinar de Atenção Básica encontra para proporcionar a segurança do paciente acamado de forma efetiva em seu domicílio. Metodologia: Trata-se de um estudo qualitativo, descritivo, exploratório, do tipo pesquisa-convergente-assistencial. Foram considerados como critérios de inclusão os profissionais que aceitaram participar da pesquisa e que exercem cuidados direcionados ao paciente. Os critérios de exclusão adotados foram: profissionais que estiveram afastados por qualquer motivo durante a coleta de dados. Na coleta de dados foi utilizada uma oficina de Educação Permanente. Resultados: Confecção do instrumento de registro, com base na Classificação Internacional Para a Prática de Enfermagem (CIPE) e nas recomendações para anotações de enfermagem do Conselho Federal de Enfermagem (COFEN). Conclusão: Foram identificados como principais riscos à segurança do paciente acamado no ambiente domiciliar: Falta de apoio familiar; Adesão ao regime medicamentoso; Reação medicamentosa; Risco de infecção; Capacidade de executar a higiene prejudicada; Risco de queda. Os profissionais de saúde devem estar capacitados para desenvolver ações de promoção, prevenção, proteção e reabilitação da saúde, no âmbito individual e coletivo.
“Aquele adeus, não pude dar”: luto e sofrimento em tempos de COVID-19
Authors: Oliveira Eliany Nazaré , Ximenes Neto Francisco Rosemiro Guimarães , Moreira Roberta Magda Martins , Lima Gleisson Ferreira , Dos Santos Francisco Diogenes , Freire Magda Almeida , Viana Lorenna Saraiva , Campos Marcos Pires
Published: January 2021

Objetivo: Refletir sobre o ritual do luto e o culto ao morto durante o funeral no contexto da pandemia da COVID-19. Método: Trata-se de estudo de reflexão sobre o processo de luto no contexto da pandemia de COVID-19. Resultados: A pandemia da COVID-19 afetou diretamente o processo de luto, a cultura e os rituais envolvidos nos funerais, limitando ou impedindo a despedida e os rituais comumente adotados, os quais podem ocasionar sentimentos negativos e potencializar a dor e o sofrimento durante a pandemia, interferindo na saúde mental dos sujeitos enlutados. Conclusão: Destaca-se a importância de estratégias de cuidado com as famílias enlutadas, conforme a necessidade singular de cada um, sobretudo, quanto às demandas psicológicas.Descritores: Luto; Saúde Mental; Pandemia; Infecções por Coronavírus; COVID-19. “That goodbye, can't give”: murder and suffering in COVID-19 timesObjective: Reflect on the ritual of mourning and cult of dead during funeral in the context of COVID-19 pandemic. Method: This is a study of reflection on the grieving process in the context of COVID-19 pandemic. Results: The COVID-19 pandemic directly affected the grieving process, culture and rituals involved in funerals, limiting or preventing farewell and commonly adopted rituals, which can cause negative feelings and potentiate pain and suffering during pandemic, interfering in mental health of the bereaved subjects. Conclusion: The importance of care strategies with bereaved families is highlighted, according to unique need of each one, especially regarding psychological demands.Descriptors: Mourning; Mental health; Pandemic; Coronavirus infections; COVID-19. "Ese adiós, no da": lucha y sufrimiento en los veces de COVID-19Objetivo: Reflexionar sobre el ritual del duelo y culto a los muertos durante el funeral en contexto de la pandemia de COVID-19. Método: Estudio de reflexión sobre el proceso de duelo en contexto de la pandemia de COVID-19. Resultados: La pandemia de COVID-19 afectó directamente el proceso de duelo, la cultura y los rituales involucrados en los funerales, limitando o previniendo los rituales de despedida y adoptados comúnmente, que pueden causar sentimientos negativos y potenciar el dolor y el sufrimiento durante pandemia, que interfiere en la salud mental de los sujetos desconsolados. Conclusión: Se destaca la importancia de estrategias de atención con las familias desconsoladas, de acuerdo con la necesidad singular de cada uno, especialmente en lo que respecta a las demandas psicológicas.Descriptores: Duelo; Salud mental; Pandemia; Infecciones por coronavirus; COVID-19.
Posicionamento do recém-nascido prematuro em unidade de terapia intensiva neonatal
Authors: Soares Yndiara Kássia Da Cunha , Santos Paula Oliveira
Published: January 2021

Objetivo: analisar na literatura as evidências científicas disponíveis sobre o posicionamento do recém-nascido prematuro (RNPT) em unidade de terapia intensiva neonatal. Método: revisão integrativa da literatura realizada nas bases de dados MEDLINE/PubMed, CINAHL, LILACS E BDENF no mês de fevereiro de 2020 sem delimitação temporal. Resultados: foram incluídos 27 artigos, com predomínio de estudos experimentais. Constatou-se que o posicionamento pode melhorar os parâmetros fisiológicos do RNPT como respiração, frequência cardíaca, fluxo cerebral, nutrição. Além de benefícios nas respostas comportamentais com destaque para diminuição da dor, conforto, postura e sono. Conclusão: o posicionamento adequado pode contribuir para a melhora das respostas fisiológicos e comportamentais de RNPT e deve ser uma prática incorporada pela equipe de saúde.Descritores: Recém-Nascido Prematuro; Posicionamento do paciente; Unidades de Terapia Intensiva Neonatal.POSITIONING OF PREMATURE NEWBORN IN NEONATAL INTENSIVE CARE UNITObjective: to analyze in the literature the scientific evidence available on the position of the premature newborn (PTNB) in a neonatal intensive care unit. Method: integrative literature review carried out in the MEDLINE / PubMed, CINAHL, LILACS AND BDENF databases in February 2020 without time delimitation. Results: 27 articles were included, with a predominance of experimental studies. It was found that positioning can improve the physiological parameters of PTNB such as breathing, heart rate, brain flow, nutrition. In addition to benefits in behavioral responses with emphasis on decreasing pain, comfort, posture and sleep. Conclusion: proper positioning can contribute to improving the physiological and behavioral responses of PTNB and should be a practice incorporated by the health team.Descriptors: Infant, Premature; Patient Positioning; Intensive Care Units, Neonatal. POSICIONAMIENTO DEL RECIÉN NACIDO PREMATURO EN UNIDAD DE CUIDADO INTENSIVO NEONATALObjetivo: analizar en la literatura la evidencia científica disponible sobre la posición del recién nacido prematuro (PTNB) en una unidad de cuidados intensivos neonatales. Método: revisión integral de la literatura realizada en las bases de datos MEDLINE / PubMed, CINAHL, LILACS Y BDENF en febrero de 2020 sin delimitación del tiempo. Resultados: se incluyeron 27 artículos, con predominio de estudios experimentales. Se descubrió que el posicionamiento puede mejorar los parámetros fisiológicos de PTNB, como la respiración, la frecuencia cardíaca, el flujo cerebral y la nutrición. Además de los beneficios en las respuestas conductuales con énfasis en la disminución del dolor, la comodidad, la postura y el sueño. Conclusión: el posicionamiento adecuado puede contribuir a la mejora de las respuestas fisiológicas y conductuales de PTNB y debe ser una práctica incorporada por el equipo de salud.Descriptores: Recien Nacido Prematuro; Posicionamiento del Paciente; Unidades de Cuidado Intensivo Neonatal.
Специфика формирования сенсорно-перцептивных процессов у старших школьников с интеллектуальной недостаточностью
Authors: Вихарева Мария Б.
Published: January 2021

В данной статье подробно раскрывается формирование сенсорно-перцептивных процессов у детей старшего школьного возраста, имеющих интеллектуальную недостаточность. После введения, в котором раскрывается актуальность, в статье отображено, что включает в себя понятие «сенсорно-перцептивные процессы», какую характеристику этим процессам дают в психологии. В следующем подразделе автором был проведен анализ теоретических материалов, позволивший определить ряд особенностей, которыми можно охарактеризовать специфику формирования сенсорно-перцептивной стороны познавательной сферы обучающихся старшей школы, которые имеют интеллектуальные нарушения. Для осуществления теоретического анализа были использованы данные исследований таких ученых, как С. Я. Рубинштейн, А. Д. Виноградова, Д. М. Маллаев, О. А. Бажукова, П. О. Омарова и др.

Далее в статье автором были объединены полученные в ходе проведения эксперимента результаты наблюдения за учениками специальной школы в процессе коррекционно-развивающей работы. Ввиду того, что методика по теме исследования предполагала использование мнемотехник, в частности «Mind maps», созданной американским ученым Т. Бьюзеном, нам удалось выявить значимые для нас особенности восприятия схематических изображений, создаваемых самостоятельно учащимися с ментальной недостаточностью.

В работе нашла отражение и проблема дистанционного обучения. Автором рассматривается изменение эффективности коррекционных и развивающих занятий при переходе в онлайн-формат. Констатируется корреляция между ощущениями разных модальностей и способностями к восприятию. В заключении подчеркивается, что дети старшего школьного возраста с интеллектуальной недостаточностью имеют потенциальные возможности сенсорно-перцептивного развития.
Проживание кризиса середины жизни и стратегии совладания с ним у мужчин и женщин
Authors: Бабиянц Каринэ А. , Позднякова Екатерина А.
Published: January 2021

В статье рассматриваются представления о протекании кризиса середины жизни у мужчин и женщин в отечественной и зарубежной психологической и медицинской науках. Приводится содержательный анализ данного периода жизни у взрослых людей, акцентируются отличительные особенности выраженности стратегий совладания с кризисом у мужчин и женщин. Эмпирическим объектом исследования являлись 61 женщина и 45 мужчин в возрасте от 35 до 50 лет, разного социального статуса, различной профессиональной принадлежности и уровня образования, никак не связанные между собой.

Описывается анализ авторской анкеты о содержании кризиса середины жизни, а также анализ проживания кризиса середины жизни по методике Л. Г. Петрявской «Кризисы развития». Новизна исследования заключается, во-первых, в существенном дополнении представлений о проживании кризиса середины жизни мужской выборкой, поскольку чаще всего в эмпирических исследованиях приводятся исследования респондентов-женщин определенной профессиональной принадлежности (педагоги, психологи). По авторскому замыслу мужская выборка формировалась случайно и не была связана с профессиональной принадлежностью. Во-вторых, новизна исследования заключается в дифференцированном анализе проживания кризиса середины жизни в разнополых группах.

Представлены результаты дифференциального исследования, доказывающие наличие сходных и отличительных особенностей проживания кризиса середины жизни у мужчин и женщин. Высказывается мысль о необходимости эффективного выхода из периода кризиса середины жизни, где основным направлением является сбалансированность стратегий совладания в разных сферах жизни у мужчин и женщин, при наличии различного содержания этих сфер.
The Impact of Asthma Education Programs on Children's Life Aspects: A Systematic Review
Authors: Alreshidi Nashi , Al-Kalaldeh Mahmoud
Published: January 2021

Objective:

This Scoping review was conducted to explore the impact of education programs
on asthmatic children's knowledge of asthma, quality of life, school absenteeism, and selfmanagement.

Data sources:

The Scoping review was restricted to randomized controlled trials and quasi-experimental
designs. Studies published in the English language between 2000 and 2017 were retrieved
from CINAHL, MEDLINE, OvidSP, Cochrane Library, ProQuest, and Google Scholar databases.

Studies Selection:

Along with specific inclusion and exclusion criteria for selecting studies, an
evaluation for the quality of the experimental research based on the level of evidence was applied
to categorize studies into poor to good quality.

Results:

Of the 1256 items initially identified references, 18 studies were included in the review to
cover the impact of asthma education on four major areas: children's knowledge of asthma, quality
of life, school absenteeism, and self-management.

Conclusion:

Despite some inconsistencies between the reviewed studies, asthma education programs
demonstrated a positive effect on children's knowledge of asthma, quality of life, school absenteeism,
and self-management. Further research on the effect of asthma education on children's
activity level, symptoms, and emotional domains is warranted.
Non-glycemic Adverse Effects of Insulin
Authors: Hoffman Robert P. , Guarneri Alissa M.
Published: January 2021

Insulin is primarily considered for its glycemic effects in patients with diabetes. There
are, however, non-glycemic adverse effects of insulin that may significantly impact patient health
and interfere with glycemic control. Insulinogenic edema primarily occurs with rapid improvement
in glycemic control either in patients with newly discovered diabetes or in patients with poorly-controlled
diabetes. Insulin-induced sympathetic activation, vasodilation, changes in vascular permeability,
and most importantly, sodium retention play significant etiologic roles in the development of
edema. Clinically, it is usually self-limited, but significant complications can develop. Allergic reactions
to all insulin preparations and various compounds used in insulin formulations with a wide
range of severity have been reported. Frequently, changing the type of insulin or delivery method
is sufficient, but more advanced treatments such as insulin desensitization and anti-IgE antibody
treatment may be needed. Lipohypertrophy and lipoatrophy frequently develop with the overuse of
injection sites. Lipohypertrophy can affect tissue insulin absorption and glycemic control.
Recent Advances in Colon Drug Delivery Technology
Authors: Pahwa Rakesh , Bajaj Ridhi , Bhateja Pankaj , Piplani Mona
Published: January 2021

Colon-targeted drug delivery technology; an approach of immense potential, has acquired
tremendous significance for managing a number of ailments, particularly of the colon and
for delivering therapeutic proteins and peptides systemically. The major hurdles for delivering
drugs in the colonic region include absorption and degradation pathways in the upper gastrointestinal
tract (GIT). To achieve a triumphant colonic delivery, the therapeutic agent must be protected
from getting absorbed in the preliminary region of GIT to ensure its release in the proximal colon
in a controlled way. The principle approaches, for instance, prodrug approach, pH sensitivity, timedependency
(lag time), degradation by microbes, etc. have been effectively applied for obtaining
colon targeted drug delivery. These approaches have accomplished immense relevance. Therefore,
incessant attempts have been mainly focused on the design of colon targeted drug delivery systems
having enhanced site-specificity along with the study of its versatile drug release kinetics to
achieve diverse therapeutic requirements. The current manuscript illustrates the significance of different
colon drug delivery systems and general considerations for designing colon targeting systems,
including primary as well as novel approaches. Recent investigational studies carried out by
scientific communities worldwide for the designing and preparation of various colon-targeted formulations
along with their significant insights have been described. Recent patents, structure-property
relationship and dissolution aspects pertaining to the colon-specific drug delivery have also
been depicted.
Apoptosis Inducing Effects of Thymus Linearis Methanolic Extract in HCT-116 Cells and LC-MS Chemical Profiling of Its Active Constituents
Authors: Bashir Rohina , Zargar Ovais , Parvaiz Qazi , Hamid Rabia
Published: January 2021

Background::

Cancer is one of the major problems at present, to which vast research is
being dedicated to find an effective remedy. Medicinal plants are endowed with numerous
molecules that could be effective in multiple diseases including cancer. Thymus linearis, being rich
in phenols, terpenoid, and flavonoids have the potential to provide anti-cancer entities.

Methods::

The extracts of Thymus linearis were investigated for in vitro anticancer activity using
MTT (3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide) assay on a panel of cancer
cell lines. The cellular and nuclear morphology was studied using microscopic techniques. Agarose
gel electrophoresis was used for DNA fragmentation analysis. Protein expression was determined
by western blotting. LC-MS was used for phytochemical identification.

Results::

Among all the extracts, Thymus linearis methanolic (TLM) extract was found to exhibit
antiproliferative activity on cell lines to varying degrees. TLM was found to be most potent against
HCT-116 with an IC50 of 158μg/ml after 48hrs treatment while being nontoxic to HEK-293 and
FR-2 cells under similar concentrations. TLM decreased clonogenic potential of HCT-116 cells. It
induced cell shrinkage, membrane blebbing and nuclear fragmentation characteristic of apoptotic
in a dose dependent manner in HCT-116 cells. Prominent internucleosomal DNA cleavage was observed
in HCT-116 cells after 48hrs TLM treatment. Western blot analysis revealed the up regulation
of expression of Bax, caspases 9 and caspases 3 and downregulation of Bcl-2 proteins. The
LC-MS data revealed the presence of Salvianolic acid H, Synparvolide C, Thymuside A and Jasmonic
acid; 12-Hydroxy, O-β-D-glucopyranoside and polyphenolic flavonoids to which antiproliferative
activity can be attributed.

Conclusion::

The results suggest that Thymus linearis methanolic extract could be valuable source
of anti-cancer agents.
The Impact of Subchronic Soybean Milk and Genistein Supplementation on Pancreatic Fatty Infiltrations of Sprague Dawley Male Mice
Authors: Sasiarini Laksmi , Soeatmadji Djoko Wahono , Santoso Aktaruddin Arief
Published: January 2021

Isoflavones (genistein, daidzein) on soybean milk have phytoestrogenic properties. In Asia, the blood phytoestrogen levels can reach 160 ng/ml (80 times higher than Western). This may potentially disrupt endocrine functions regarding its binding with estrogen receptors.. Since the function and distribution of adipose tissues are regulated by estrogen receptors, the reduction of estrogen receptor-Î±(ERÎ±) results in ectopic fats distribution around visceral tissues, such as the pancreas. Aim: To investigate the impact of subchronic soybean milk and genistein supplementation on pancreatic fatty infiltrations in mice. Methods: The experiment used 35 Sprague dawley male mice under 7 treatment groups within 60 days: negative control with standard rationed food, 3 groups with a variable dose of soybean milk: 100 mg, 200 mg, and 400 mg, and 3 groups with a variable dose of genistein: 0.4 mg, 0.8 mg, and 1.6 mg. Histological measurements on the level of pancreatic fatty infiltrations were conducted after. Analyses used Kruskal-Wallis and post-hoc Mann-Whitney. Results: Medium to a high level of pancreatic fatty infiltrations were found at the control group while there is a decreasing trend on the level of pancreatic fatty infiltrations on groups with soybean milk and subchronic genistein compared with the control group, proportional to higher dosage supplementation. The reduction of pancreatic fatty infiltration levels on groups with soybean milk and subchronic genistein supplementation is not statistically significant compared to control. Conclusion: Â Supplementation of soybean milk and subchronic genistein do not significantly reduce the levels of pancreatic fatty infiltrations in Sprague dawley male mice.
Renal Artery Stenosis: Diagnostic and Management Problems
Authors: Samsu Nur , Waafi Affa Kiysa
Published: January 2021

Renal artery stenosis is one common clinical problem. It has wide spectrum of pathophysiology with 3 most common clinical syndromes, ischemic nephropathy, hypertension, and cardiac destabilization syndrome. Aim: To date there was not any specific diagnostic criteria for renal artery stenosis. Method: Clinicians only used some clinical syndromes to guide the diagnostic possibility of renal artery stenosis. RADUS as one sensitive and specific diagnostic method, still had some disadvantages. Results: it gives false negative results in 10-20% of patients due to confounding factors such as operator capability, obesity, or abdominal gas distribution. CTA and MRA was excellent, but possessed some risks for the patient. Therefore, CTA was mostly recommended in patient with the planning of revascularization. Management of renal artery stenosis was still debated between optimal medical management and revascularization because the complexities of mechanisms underlying the renal artery stenosis. Because of the complicated pathophysiology of renal artery stenosis, revascularization could not entirely improve renovascular hypertension and nephropathy. Revascularization offered best results in fibromuscular dysplasia, although procedure related complication was still high. Revascularization, even though it might have high success rate in atherosclerotic renal artery stenosis, but the incidence of re-stenosis was also fairly high. Conclusion: Overall, revascularization was recommended in FMD, but should only be preserved for atherosclerotic renal artery stenosis after the failure of optimal medical management.
Jogos de espelhos: o duplo na fotografia recreativa do início do século XX
Authors: Correia Maria da Luz
Published: January 2021

O presente artigo, dedicado à produção retratística fotográfica lúdica do início do século XX, e à relação histórica e ontológica entre a fotografia e o espelho, parte do pressuposto segundo o qual seria necessário pensar a história da fotografia de modo integrado, enquadrando-a no contexto mais alargado da história dos média e de questões teóricas mais vastas como a relação entre a tecnologia e o humano, a mediação entre o real e o imaginário, e as interações entre os ditos novos e velhos média. O espelho e a fotografia são dois objetos, aparentados, por um lado, aos espetáculos pré-cinematográficos e ao próprio cinema, e por outro, aos aparelhos científicos, como o telescópio e o microscópio, que merecem ser repensados no que diz respeito à ambivalência que os aproxima. Configurando um espaço “absolutamente irreal” e “absolutamente real”, conforme sugeriu o filósofo Michel Foucault (1984/2005, p. 246) a propósito do espelho, o espelho, como a fotografia, seria exemplar de um espaço heterotópico. Na história da fotografia e, particularmente do retrato fotográfico lúdico das primeiras décadas do século XX, é assinalável o recurso ao espelho e ao duplo, enquanto dispositivo capaz de potenciar a destabilização da figura humana: referimo-nos ao retrato duplo, à multifotografia e à fotografia com recurso a espelhos deformantes (Bergeret & Drouin, 1893; Chaplot, 1904; Hopkins, 1897; Schnauss, 1890/1891; Woodbury, 1896/1905). Partindo de uma predisposição para repensar a tradição lúdica e fantasista no âmbito geral da história dos média, propomo-nos retraçar afinidades entre dois espaços “heterotópicos”, que são a fotografia e o espelho.
IN SILICO STUDY OF ACETYLCHOLINESTERASE INHIBITION IN ALZHEIMER'S DISEASE USING CHEMICAL CONSTITUENTS OF CANNABIS
Authors: Vasquez Roxanne , Cuya Teobaldo
Published: January 2021

In recent years, studies have shown that some chemical derivatives of the cannabis plant help in the prevention and treatment of neurological diseases. Alzheimer's disease (AD) is a progressive form of dementia, which there is no cure. Therefore, its pharmacological treatment is crucial as it can help reduce the symptoms such as memory loss. Due to the limited choices of drug treatments for AD, this research will be using 9 chemical derivatives of the Cannabis plant as potential drug alternative. There is reduced levels of acetylcholine (ACh) neurotransmitter with AD patients, due to its hydrolysis carried out by the enzyme acetylcholinesterase (AChE). Thus, the focus of this in silico study will be if these 9 substances have the capacity to act as a human enzyme acetylcholinesterase inhibitor (HssAChE). Results shows that at least one Cannabis compound “Cannabicyclol” have a comparable binding energy to the commercial drug Donepezil. Moreover, the results gives insights about the what are the relevant residues in the binding process and the potential therapeutic properties of the cannabis compounds relating to the AD treatment.
Estudo teórico da formação da isatina e de seus derivados dimetoxilados pelo método Sandmeyer
Authors: Quattrociocchi Daniel Garcez Santos , Oliveira Antonio Rafael de , Pio Douglas da Motta , Campos Vinicius Rangel
Published: January 2021

Isatin has been attracted the researchers attention due the structural versatility and can be used to synthesized other molecules with pharmacological activities. The Sandmeyer method is one of the most common methods for the synthesis of this molecule. Where the reaction with from aniline with chloral hydrate and hydroxyl amine occurs with good yield. When the same reaction is performed with dimethoxylated aniline show low yield or is not observed experimentally. These observations motivate this work and the justification for these facts are given in terms of thermodynamic parameters and by the intermediaries formed during the reactions. In this study, two steps with great relevance in the synthetic route were analyzed: the nucleophilic attack and the cyclization. For this, electronic structure calculations were carried out using the functional B3LYP and the base set 6-311+G(d). In all the three cases investigated were idenfied a transition state in nucleophilic attack. This result is not reported in the literature. The energy barriers found show that this step is determinant to kinetic reaction because can be considered the slow step (barrier energy around 38 kcal mol-1). Ciclization step was highly spontaneous in all the cases studied.
Enantioselective lipase-catalyzed O-acylation of (RS)-propranolol: analysis of the hydrogen bonds essential for catalysis
Authors: Zapata-Romero Gilberto A. , Doerr Markus , Daza Martha C.
Published: January 2021

We investigated the effect of the acyl group size in the enantioselectivity of the acylation of propranolol, an amino alcohol used as β-adrenergic blocking agent. We applied a methodology frequently used to model enantioselectivity that is based on the hydrogen bonds present in the tetrahedral intermediate, which occurs in lipase-catalyzed reactions. We sampled the conformations of the tetrahedral intermediate corresponding to the esterification of both enantiomers of propranolol with ethanoyl and butanoyl, employing molecular dynamics simulation together with a quantum mechanics/molecular mechanics approach. We found that the population of these hydrogen bonds provides insight into the mechanism of the reaction. However, they are not conclusive about the role of the acyl group in the enantioselectivity. For both acyl groups, we found that the reaction from the Michaelis complex to the tetrahedral intermediate is more favorable for (R)-propranolol and the reaction from the tetrahedral intermediate to the enzyme/product complex is more favorable for (S)-propranolol.
Application of the quantum theory of atoms in molecules (QTAIM) to the study of the enzymatic kinetic resolution of propranolol, an amino alcohol with pharmaceutical applications
Authors: Rincón D.A. , Daza M.C. , Doerr M.
Published: January 2021

Propranolol, ((R,S)-1-iso-propylamino-3-(1-naphthoxy)-2-propanol), is a β-adrenergic antagonist and is commercially available as a racemic mixture. Only the S-enantiomer has the desired therapeutic effect. Therefore, many researchers have been working on strategies to obtain S-propranolol with high enantiomeric purity. One approach to carry out the acetylation of (R,S)-Propranolol using Candida antarctica lipase B, CalB. This reaction leads to an enantiomeric purity of 96% at a relatively low conversion rate of 30 %. In our research group, we have been studying this reaction. The CalB active site is composed by the triad catalytic (ASP 187, HIS 224 and SER 105) and oxyanion hole (GLN 106 and THR 40). In a previous work, a QM/MM (Quantum Mechanics / Molecular Mechanics) study was carried out, using a QM region consisting only of the catalytic triad of CalB and (R,S)-propranolol [1]. In the present study, we investigate the effect of expanding the quantum region to include the oxyanion hole and to comprehend the effect of intermolecular hydrogen bonds present between the (R,S)-propranolol and the CalB active site. The electronic structure was analyzed using the Quantum Theory of Atoms In Molecules, QTAIM. Our results show that: 1. the studied reactions are more exothermic with the inclusion of the oxyanion hole than with only the catalytic triad. 2. the intermolecular interactions between (R,S)-propranolol and the CalB active site are dominated by hydrogen bonds (HB). Among those HBs, only one between propranolol and HIS 224, and another one between THR 40 and the carbonyl oxygen of acetylated SER 105 play an important role.
MODELAGEM DA EMISSÃO DE LUZ BRANCA CONTÍNUA POR CONVERSÃO ASCENDENTE DE ENERGIA EM NANOMATERIAIS
Authors: Carvalho Lucelma Pereira de , Silva Juliana Angeiras Batista da , Longo Ricardo L.
Published: January 2021

In the last decade, the emission of continuous bright white light by nanomaterials of metal oxides has been observed when excited with lasers in the near infrared region. However, the origin of this phenomenon of emission of continuous white light by upconversion of energy is not yet established. Therefore, in this work, we aimed at developing a quantitative model based on the power balance equation to describe this process considering thermal emission as the main mechanism for white light generation. The model was implemented in the Rates program, in Fortran language, to solve differential equations using the 4th order Runge-Kutta method with an adaptive time step. The results show that the proposed model is adequate for the description of the most relevant features of this phenomenon, which allows its use in the design of new materials and to improve experimental conditions.
MODELAGEM COMPUTACIONAL DE PROPRIEDADES LUMINESCENTES DEPENDENTES DA TEMPERATURA DE COMPLEXOS CONTENDO ÍONS TRIVALENTES DE LANTANÍDEOS
Authors: Lima Ana Gabrielly Almeida de , Souza Keyla Mirelly Nunes de , Silva Juliana Angeiras Batista da , Longo Ricardo L.
Published: January 2021

Lanthanide-containing complexes have been extensively studied because of their structural diversity and wide applications as in luminescent, catalytic, and magnetic materials. Considering the emission intensities of Eu3+ ion and its spectral features, we propose to investigate the photophysical properties associated with luminescence thermometry of the [Eu(hfa)3(bpyO2)] and [Eu(bpyO2)4]3+ complexes, where hfa = hexafluoroacetilacetonate and bpyO2 = 2,2'-Bipyridine-N,N'-dioxide, to obtain the relation between the Judd-Ofelt parameters ΩJ (J = 2 and 4) and the temperature from structural changes along several low frequency vibrational modes, associated with the variation of the coordination polyhedron, according to the available thermal energy. The results suggest the intensity parameters dependence on the evaluated structural changes, which is higher for the parameter Ω4, leading to temperature dependence of the Ω2 and Ω4 parameters. These results are corroborated by experimental data and could contribute to quantitative methodology for modeling the luminescence of these structures and their role in proposing new thermometric parameters.
Dinâmica Molecular Ab Initio da Complexarão de Íons zinco com a vitamina C em Fase Gasosa
Authors: Lopes Filho Wilson Roberto , Lopes Yago F. , Camargo Lilian T. F. de M. , Camargo Ademir J.
Published: January 2021

Zinc and vitamin C are essential micronutrients for the conservation of the human body, being essential for the maintenance of the immune system, reducing the risk, severity and duration of infectious diseases. They are taken together as a food supplement, resulting in the improvement of pneumonia and malaria infections. Vitamin C and zinc are also associated with measures of obesity and adiposity. Studies report that vitamin C complexed in zinc promotes adipogenesis and stimulates the generation of insulin-responsive adipocytes. Therefore, since vitamin C together with zinc are fundamental for the body, and that vitamin C complexed with zinc can promote adipogenesis and stimulate the generation of adipocytes responsive to insulin, the study of the interaction between these micronutrients will broaden the understanding of its bioactivity, which may be important in the study of a new use of vitamin C and zinc combined. Thus, it is intended to study the complexation of Vitamin C with the zinc ion using simulations of Molecular Dynamics ab initio. Through the results of the dynamics, it is found that zinc interacted significantly with 3 atoms of vitamin C, thus identifying the formation of a tridentate complex, since the average distances between the metal and these atoms were between 2.176 and 2.261 Å. A decrease in the free Helmholtz energy is perceived as the zinc approaches these atoms, up to a distance of high stability, which corresponds to the average distance of these interactions. It is also evident that the complexation energy is -220,64 Kcal/mol indicating that the complexation is energetically favorable and that the complex formed is stable. Therefore, the results obtained broadened the knowledge about the complexation of zinc ions with vitamin C, which will be of great importance for the understanding of its bioactivity and in the planning of new drugs.
COMPORTAMENTO DE FTALOCIANINA LIPOSSOMAL NO CONTEXTO DA DINÂMICA MOLECULAR
Authors: França Erick Guimarães , Costa Waleska Renata Pereira , Franca Eduardo de Faria , Oliveira Carlos Alberto de
Published: January 2021

Since the early 1990s, hydrated phospholipid bilayers have been studied using computational modeling methods. In this context, the simulation of the behavior of lipid biomembranes is a promising area, not only for its applications in the understanding of cell membranes, but also for its application to several drug delivery systems widely used and studied during the last decades. Is this worj performed computational simulations of lipid membranes added or not with cholesterol and zinc phthalocyanine, to obtain membrane density values, zinc phthalocyanine side diffusion, system and drug atomic mobility and density maps of the system using GROMACS. Liposomes with suitable ratio between free cholesterol and esterified cholesterol and phospholipids showed encapsulation rates of approximately 80%. In conclusion, The interaction of photosensitizers with free cholesterol influences their spatial disposition in the bi-layers and is directly related to the cell mortality rate.
Predicting Co-59 NMR Chemical Shit using the NMR-DKH Basis Sets
Authors: Gomes Matheus G. R. , Santos Hélio F. dos , Paschoal Diego F. S.
Published: January 2021

The cobalt-59 nucleus is an NMR active nucleus with the nuclear spin I = 7/2 and has a natural abundance of 100 %. It is an important nucleus because it has ease of detectable NMR signals both liquid and solid-state. The Co-59 NMR chemical shift range is one of the largest known in NMR spectroscopy, spanning some 18,000 ppm or more. However, Co-59 NMR is an extremely sensitive technique to external factors such as pressure, temperature, and others. Therefore, predicting Co-59 NMR chemical shift might be useful to assist experimentalists in the structural characterization. In the present study, we propose a new NMR-DKH basis set for Co atom to predict NMR chemical shift in Co complexes. Besides, we proposed a computational protocol (Functional DFT/Co basis set/Ligands basis set) for the prediction of the structure and, later, for the prediction of the Co-59 NMR chemical shift using 6 Co complexes as model systems. The results show that the computational protocol (NMR/structure) GIAO-B3LYP/NMR-DKH/IEF-PCM(UFF)//CAM-B3LYP/LANL2DZ/jorge-DZP/IEF-PCM(UFF) presents a mean relative deviation (DRM) of 1.48% for the structure, a mean absolute deviation (MAD) of 101 ppm and a DRM of 1.2% for the Co-59 chemical shift. Finally, the protocol was corrected by a linear regression model giving a MAD and MRD of 57 ppm and 0.7%, respectively.
DFT study of Anti Sars-Cov-2 EIDD-1931 and EIDD-2801 molecular structures
Authors: Almeida Antonio L. de , Martins João B. L.
Published: January 2021

Scientists around the world are joining efforts in the study of the current SARS-CoV-2 virus and the Covid-19 disease. As a result, several compounds have been studied for the treatment of SARS-CoV-2, among them there are N4-hydroxycytidine prodrug (NHC; EIDD-1931), and EIDD-2801, that have shown antiviral activity against SARS-CoV-2. We have studied the structural and electronic properties of these molecules using B3LYP functional and aug-cc-pVDZ basis set.
Theoretical simulation for the [6-p-cymene)RuCl2(meapy)] complex
Authors: Santos José V. Dos , Lazaro Sergio R. de , Lacerda Luis H. S. , Ribeiro Renan A. P. , Marszaukowski Flavia , Guimarães Ivelise D. L. , Wohnrath Karen , Boere Rene
Published: January 2021

Anticarcinogen compounds are extensively investigated in current days. Among the potential alternatives to develop effective drugs for this purpose, stands out the ruthenium (II) complex presents satisfactory anti-tumor activity. In particular, this kind of compounds has been investigated as a possible substitute for Platinum-based drugs. However, Ru (II) complexes need more investigation to understand the ligands' effect on biological environments, such as cytotoxicity, metabolism, accumulation on tumor issues, and others. Therefore, in this work, a robust DFT/B3LYP theoretical investigation was performed using GAUSSIAN09 in order to investigate the effects of the water solvent on structural and electronic properties of the (6-p-cymene)Ru(II)Cl2(meapy) complex. The results indicate meaningful structural changes regarding gas phase due to water solvation. Likewise, the electronic results suggest the minimization of the frontier orbitals energy by water solvent while the molecular orbital composition is not affected.
Estudo cinético da abstração do hidrogênio do acetato de metila
Authors: Pereira Leandro da Silva , Baptista Leonardo
Published: January 2021

Biodiesel is a fuel formed by methyl esters with large carbon chains. The investigation of the hydrogen abstraction reactions of small methyl esters can be helpful to the improvement and development of kinetics models of biodiesel combustion. For this reason, the present study aims to study the thermochemistry and kinetics of hydrogen abstraction of methyl ethanoate using DFT methods and transition state theory. The abstraction reactions by O2, O, HO2, and H were studied with the B3LYP-D3 and M06-2X functionals with cc-pVDZ, ccpVTZ, aug-cc-pVDZ, and aug-cc-pVTZ basis set. At 298 K, the rate coefficients evaluated are in good agreement with the literature’s coefficients and the faster reaction occurs in the presence of O atoms. The hydrogen abstraction by O2 molecule it is not important at 298 K, but should be included in the present study since it should be important at higher temperatures.
Quantum Tunneling and Reaction Rates in Selenoxides and Sulfoxides Elimination
Authors: Porto Caio M. , Morgon Nelson H.
Published: January 2021

Selenoxides and sulfoxides elimination reactions are important, not only to Organic Chemistry synthesis, but also to other areas, as Biochemistry. These reactions were studied, using direct dynamics calculations, at the canonical variational theory (CVT) and small curvature tunneling (SCT) level. The calculated rate constants for the selenoxide reaction were in good agreement with experimental data, 8.83 × 10-5 s -1 and 3.20 × 10-5 s -1 , respectively. The rate constants for the sulfoxide reaction are very small at 37°C, namely 2.43 × 10-9 , and there is also a significant tunneling correction, which shows quantum tunneling effects occur in both reactions, although with very different magnitudes. One of the most striking difference comes from the barrier height, which is almost 2000 cm-1 bigger for the sulfoxide elimination, and helps to explain the difference in reaction rates.
Generalized Edge effects on Graphene Nanoribbons Heterojunctions
Authors: Cassiano Tiago de Sousa Araújo , Oliveira Neto Pedro Henrique de
Published: January 2021

Graphene nanoribbons (GNRs) [1-3] are carbon-based quasi-one-dimensional strips that have provoked great interest nowadays due to some intriguing properties. Simple geometry changes can mainly control their electronic properties. This feature, allied with synthesis advances on tailoring precision, has presented the GNRs as a solid candidate to become a fundamental material in semiconductors applications in the future. Recently, a new edge design approach has gained impulse: heterojunctions. The possibility of mixing completely distinctive edge shapes opened an entirely new fashion in tailoring GNRs. Till now, just a fraction of these materials have their properties fully understood besides the encouraging prospect [2,3]. In this work, we investigated the influence of edge functionalization on arbitrary GNR heterojunctions. The model selected consists of the 2D extended SSH model with electron-phonon coupling [1]. The stationary states rise from the implementation of a self-consistent algorithm, which combines the hamiltonian diagonalization process with the consecutive solving of Euler-Lagrange equations of the expected Lagrangian value. Each heterojunction geometry was subjected to an extensive edge modification. Results unveil a relationship between the stability, electronic properties, and statistical measures of the site's spatial displacement. The energy bandgap tends to be higher when the sites have more energy. Additionally, the more disperse the bond length distribution is, the higher will be the bandgap. Therefore, the connection among these properties has critical importance for future design heterojunctions GNR.
A Mobile App and Dashboard for Early Detection of Infectious Disease Outbreaks: Development Study
Authors: Ahn Euijoon , Liu Na , Parekh Tej , Patel Ronak , Baldacchino Tanya , Mullavey Tracy , Robinson Amanda , Kim Jinman
Published: January 2021

Background

Outbreaks of infectious diseases pose great risks, including hospitalization and death, to public health. Therefore, improving the management of outbreaks is important for preventing widespread infection and mitigating associated risks. Mobile health technology provides new capabilities that can help better capture, monitor, and manage infectious diseases, including the ability to quickly identify potential outbreaks.

Objective

This study aims to develop a new infectious disease surveillance (IDS) system comprising a mobile app for accurate data capturing and dashboard for better health care planning and decision making.

Methods

We developed the IDS system using a 2-pronged approach: a literature review on available and similar disease surveillance systems to understand the fundamental requirements and face-to-face interviews to collect specific user requirements from the local public health unit team at the Nepean Hospital, Nepean Blue Mountains Local Health District, New South Wales, Australia.

Results

We identified 3 fundamental requirements when designing an electronic IDS system, which are the ability to capture and report outbreak data accurately, completely, and in a timely fashion. We then developed our IDS system based on the workflow, scope, and specific requirements of the public health unit team. We also produced detailed design and requirement guidelines. In our system, the outbreak data are captured and sent from anywhere using a mobile device or a desktop PC (web interface). The data are processed using a client-server architecture and, therefore, can be analyzed in real time. Our dashboard is designed to provide a daily, weekly, monthly, and historical summary of outbreak information, which can be potentially used to develop a future intervention plan. Specific information about certain outbreaks can also be visualized interactively to understand the unique characteristics of emerging infectious diseases.

Conclusions

We demonstrated the design and development of our IDS system. We suggest that the use of a mobile app and dashboard will simplify the overall data collection, reporting, and analysis processes, thereby improving the public health responses and providing accurate registration of outbreak information. Accurate data reporting and collection are a major step forward in creating a better intervention plan for future outbreaks of infectious diseases.
Evolution of Online Health-Related Information Seeking in France From 2010 to 2017: Results From Nationally Representative Surveys
Authors: Ducrot Pauline , Montagni Ilaria , Nguyen Thanh Viet , Serry Anne-Juliette , Richard Jean-Baptiste
Published: January 2021

Background

Given the rapid ongoing progression of the internet and increase in health information available from disparate online sources, it is important to understand how these changes impact online health information-seeking behavior of the population and the way of managing one’s health.

Objective

This paper aims at describing the evolution of internet use as a source of health information between 2010 and 2017, as well as the characteristics of online health information seekers, topics of interest, sources of information, and trust in retrieved information and potential impact on behavior.

Methods

Data from the French nationally representative surveys Health Barometers were used (N=4141 in 2010, 4811 in 2014, and 6255 in 2017). Evolutions over time were assessed using chi-square tests. Associations with sociodemographic characteristics and health status were evaluated using logistic regression models.

Results

The use of the internet as a source of health information rose between 2010 and 2014 (from 37.3% to 67.9%, P<.001) but decreased significantly in 2017 (60.3%, P<.001). Overall, the profile of health information seekers compared with nonseekers did not change over time. They were more likely to be women, to be younger, to have a higher educational level, to have a higher household income, and to be executives. Between 2014 and 2017, the proportion of those who did not pay attention to the source of information significantly increased to reach 39.7% (P<.001). In 2017 as in 2014, general health-related websites remained the first source of information (38.6%) while institutional websites were the third source (8.1%). Most information seekers trusted the information found online in 2010 (more than 80%), with a slight decrease between 2014 and 2017 (P=.048). Among individual characteristics, trust in the information was the main determinant of the way of managing one’s health (odds ratio 4.06, 95% CI 3.26-5.06).

Conclusions

After a rapid growth in the internet use for seeking health information in the 2010 to 2014 period, a decrease was recorded in 2017, in parallel with a decrease in trust in the quality and reliability of information found online. These findings underline the need for public health authorities to increase citizens’ eHealth literacy and to provide alternative trustworthy sources combining the popularity and accessibility of general health information websites.