bluuebunny/crossref_metadata_2025_split huggingface dataset:
Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule
Authors: Gómez Tatiana , Fuentealba Patricio , Robles‐Navarro Andrés , Cárdenas Carlos 
Published: June 2021

AbstractThis paper presents a brief summary of the difficulty that resides in the definition of the elusive concept of local chemical hardness. We argue that a definition of local hardness should be useful to a reactivity principle and not just as a mere definition. We then continue with a formal discussion about the benefits and difficulties of using the Fukui potential, which is interpreted as an alchemical derivative (alchemical hardness), as descriptor of local hardness of molecules. Computational evidence shows that the alchemical hardness is at least as good a descriptor as the combination of other two well‐stabilized descriptors of local hardness, such as the Fukui function and grand canonical local hardness. Although our results are auspicious for the alchemical hardness as descriptor of local hardness, we finish by calling the attention of the community on the importance of discussing the raison d'être of a local hardness function and its main characteristics. We suggest that an axiomatic construction of local hardness could be they way of constructing a local hardness which is both useful and free of arbitrariness.
The calculated versus the measured glycosylated haemoglobin (HbA1c) levels in patients with type 2 diabetes mellitus
Authors: Musa Imad R. , Omar Saeed M. , Sharif Manal E. , Ahmed Abdel B. A. , Adam Ishag 
Published: June 2021

AbstractBackgroundDiabetes mellitus (DM) is a chronic metabolic disorder that is increasing globally. It is associated with chronic complications that are more common among patients with poor glycaemic control. Glycosylated haemoglobin (HbA1c) is the gold standard for monitoring glycaemic control. Measurements of HbA1c are relatively expensive and not available in some remote areas of developing countries.MethodsWe conducted a cross‐sectional study to evaluate the agreement between the calculated and measured HbA1c levels. The equation to compute the calculated HbA1c also incorporated the fasting blood glucose (FBG) level and was as follows: HbA1c = 2.6 + 0.03 × FBG (mg/dl).ResultWe enrolled 290 patients with type 2 DM in this study. Of these, 204 (70.3%) were females and the mean (SD) age was 54.9 (12.8) years. The mean (SD) diabetes duration was 6.8 (5.5) years. There were 211 (72.8%) patients using oral hypoglycaemic agents, 62 (21.4%) were using insulin and 17 (5.9%) were using both insulin and oral hypoglycaemic agents. There was a borderline difference between the mean (SD) calculated and measured HbA1c levels (p = 0.054). There was a significant correlation between the calculated and measured HbA1c (r = 0.595, p < 0.001). However, there was no agreement between the calculated and measured HbA1c. The bias ±SD (limits of agreement) for calculated versus measured HbA1c was −1.008 ± 2.02% (−5.05, 2.032).ConclusionDespite the presence of a significant correlation between the calculated and measured HbA1c, the calculated level has shown an unacceptable agreement with the measured HbA1c.
LINC02535 promotes cell growth in poorly differentiated gastric cancer
Authors: Wu Jianzhong , Gao Ling , Chen Hong , Zhou Xiaojun , Lu Xialiang , Mao Zhongqi 
Published: June 2021

AbstractBackgroundAbnormal long non‐coding RNA (lncRNA) expression plays important roles in gastric cancer. However, the functions of many lncRNAs in poorly differentiated gastric cancer (PDGC) remain unknown.MethodsThree sets of paired tissues from patients with PDGC were used, and transcriptome sequencing was performed, followed by the construction and sequencing of a library and mapping of the reads. Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways and protein‐protein interaction (PPI) networks were analysed, and canonical pathway significance was calculated among the differentially expressed genes (DEGs; p < 0.05). Gene expression in 30 paired PDGC specimens and four cell lines was validated through quantitative PCR. Cell proliferation, migration, invasion, apoptosis, and wound healing were analysed.ResultsA total of 499 upregulated DEGs and 627 downregulated DEGs were identified between peritumoral and gastric cancer tissues. The proportions of positive and negative correlations between LINC02535 and the DEGs were 98.40% and 92.66%, respectively, while the Spearman's correlation coefficient was greater than 0.5. The PPI network showed that approximately 73.15% of the top five genes were directly correlated with LINC02535 according to the STRING database. Based on KEGG analysis, the functions of LINC02535 target genes were enriched in signalling pathways related to cancer cell growth. Furthermore, cell function studies showed that LINC02535 upregulation contributed to cell proliferation, migration, invasion, and wound healing and that its inhibition facilitated cell apoptosis.ConclusionLINC02535 expression was upregulated in PDGC and contributed to cell proliferation, migration, invasion and wound healing, whereas its inhibition in PDGC facilitated cell apoptosis.
Deep convolutional neural networks for COVID‐19 automatic diagnosis
Authors: Emara Heba M. , Shoaib Mohamed R. , Elwekeil Mohamed , El‐Shafai Walid , Taha Taha E. , El‐Fishawy Adel S. , El‐Rabaie El‐Sayed M. , Alshebeili Saleh A. , Dessouky Moawad I. , Abd El‐Samie Fathi E. 
Published: June 2021

AbstractThis article is mainly concerned with COVID‐19 diagnosis from X‐ray images. The number of cases infected with COVID‐19 is increasing daily, and there is a limitation in the number of test kits needed in hospitals. Therefore, there is an imperative need to implement an efficient automatic diagnosis system to alleviate COVID‐19 spreading among people. This article presents a discussion of the utilization of convolutional neural network (CNN) models with different learning strategies for automatic COVID‐19 diagnosis. First, we consider the CNN‐based transfer learning approach for automatic diagnosis of COVID‐19 from X‐ray images with different training and testing ratios. Different pre‐trained deep learning models in addition to a transfer learning model are considered and compared for the task of COVID‐19 detection from X‐ray images. Confusion matrices of these studied models are presented and analyzed. Considering the performance results obtained, ResNet models (ResNet18, ResNet50, and ResNet101) provide the highest classification accuracy on the two considered datasets with different training and testing ratios, namely 80/20, 70/30, 60/40, and 50/50. The accuracies obtained using the first dataset with 70/30 training and testing ratio are 97.67%, 98.81%, and 100% for ResNet18, ResNet50, and ResNet101, respectively. For the second dataset, the reported accuracies are 99%, 99.12%, and 99.29% for ResNet18, ResNet50, and ResNet101, respectively. The second approach is the training of a proposed CNN model from scratch. The results confirm that training of the CNN from scratch can lead to the identification of the signs of COVID‐19 disease.
Spatio‐temporal variability in the stratiform/convective rainfall contribution to the summer monsoon rainfall in India
Authors: Deshpande Nayana R. , Kulkarni Jivanprakash R. 
Published: June 2021

AbstractSpatio‐temporal variability of contributions of stratiform and convective rainfall to Indian monsoon (June–September) rainfall have been investigated using hourly rainfall data of well distributed 126 stations in India for the period 1969–2015. The criteria used for identifying stratiform rainfall are hourly rainfall ≤5 mm and spatial homogeneity. The study showed that Indian monsoon rainfall exhibits two distinctive features, viz. stratiform component dominating over peninsular (southern) India and convective component dominating over northern India. The diurnal variation shows domination of convective activity in the afternoon hours over the northern parts of India. Intra‐seasonal variability in the stratiform rainfall is the lowest over the West Coast stations through‐out the season. While it shows low values during the onset (June) and withdrawal (September) phases of monsoon and higher values during July–August in Peninsular India. Inter‐annual variations in the convective rainfall are larger than that of stratiform rainfall all over the country. Trend analysis indicates that both stratiform and convective rainfall are decreasing over the central parts of the country and increasing significantly along West Coast and western parts of the country. During excess monsoon year, convective rainfall activity is more than in deficit monsoon year, in Central India. The results brought out in the study will be useful as a proxy for understanding the spatial and temporal variability of the latent heating fields over India in the monsoon season and validation of model simulations of clouds and rainfall types.
Exploiting (Multicomponent) Semibatch and Jacket Temperature Procedures to Safely Tune Molecular Properties for Solution Free Radical Polymerization of n‐Butyl Acrylate
Authors: Edeleva Mariya , Marien Yoshi W. , D'hooge Dagmar R. , Van Steenberge Paul H. M. 
Published: June 2021

AbstractFree radical polymerization (FRP) of acrylates is under conventional lab‐scale batch conditions characterized by strong nonisothermicity. Hence, side reactions with a high activation energy such as β‐scission are highly relevant already at intermediate temperatures (313–333 K), broadening the log‐molar mass distribution and decreasing the average molar masses. To avoid thermal runaway, one can design jacket temperature profiles or exploit semibatch reactor operations. Model‐based design with stochastic solvers is a strong tool to support the identification of optimal reactor settings although rarely applied upon mutually addressing reactor temperature changes and concentration variations due to (multicomponent) feeding strategies. Here such coupled design is performed for lab‐scale solution FRP of n‐butyl acrylate, benefiting from i) many inputted kinetic parameters (e.g., Arrhenius parameters) that have been benchmarked based on individual experimental techniques, ii) previous kinetic Monte Carlo validation under batch nonisothermal conditions including a prediction of reactor temperature extrema; and iii) systematic screening of semibatch operations in combination with flat and stepwise (average) jacket temperature profiles. It is demonstrated that many molecular properties are safely within hand for different total batch times, taking 2,2′‐azobis(2‐methylpropionitrile) as initiator. The model for viscosity control is also employed, expanding the traditional output of FRP simulations.
What matters in treating non‐oncological rare diseases?—Eliciting experts' preferences in Poland with PAPRIKA
Authors: Jakubczyk Michał , Niewada Maciej , Plisko Robert , Władysiuk Magdalena , Jachimowicz Michał , Pruszko Cezary , Wepsięć Katarzyna , Lis Joanna 
Published: June 2021

AbstractValue in drugs do not always lies simply in them curing diseases: they may also be used to prolong life, improve its quality, and relieve patients' families. How much these elements matter should weigh on reimbursement decisions. Rare diseases often lack strong clinical evidence; hence, overlooking other elements that society values may lead to suboptimal decisions. We examine the preferences for treatments of non‐oncological rare diseases among 16 experts in Poland with PAPRIKA—a choice‐based elicitation method. Among seven attributes, clinical effect was found to be the most important, followed by returning the patient's family to normal functioning. Whether a treatment is used in children or any alternative treatment is available were the least important attributes. The respondents have a non‐linear, diminishing preference for clinical effects, and an almost linear (negative) preference for cost. We develop a new method of sensitivity analysis that accounts for the non‐uniqueness of part‐worth utilities and the possibility of respondents answering inattentively to some questions, and we find our results to be robust. When looking at heterogeneity, three types of respondents deviating from mean‐preferences emerge, in terms of what particular factors they place emphasis on: (a) cost and effectiveness, (b) to whom technology is offered (prognosis and availability of alternative), (c) the impact on family, safety, and caring for children. The part‐worth utilities identified can be used to support multiple criteria decision‐making in Poland.
Hyperpolarization of common antifungal agents with SABRE
Authors: MacCulloch Keilian , Tomhon Patrick , Browning Austin , Akeroyd Evan , Lehmkuhl Sören , Chekmenev Eduard Y. , Theis Thomas 
Published: June 2021

AbstractSignal amplification by reversible exchange (SABRE) is a robust and inexpensive hyperpolarization (HP) technique to enhance nuclear magnetic resonance (NMR) spectroscopy and magnetic resonance imaging (MRI) signals using parahydrogen (pH2). The substrate scope of SABRE is continually expanding. Here, we present the polarization of three antifungal drugs (voriconazole, clotrimazole, and fluconazole) and elicit the detailed HP mechanisms for 1H and 15N nuclei. In this exploratory work, 15N polarization values of ~1% were achieved using 50% pH2 in solution of 3‐mM catalyst and 60‐mM substrate in perdeuterated methanol. All hyperpolarized 15N sites exhibited long T1 in excess of 1 min at a clinically relevant field of 1 T. Hyperpolarizing common drugs is of interest due to their potential biomedical applications as MRI contrast agents or to enable studies on protein dynamics at physiological concentrations. We optimize the polarization with respect to temperature and the polarization transfer field (PTF) for 1H nuclei in the millitesla regime and for 15N nuclei in the microtesla regime, which provides detailed insights into exchange kinetics and spin evolution. This work broadens the SABRE substrate scope and provides mechanistic and kinetic insights into the HP process.
Pathways of emotional autonomy, problem‐solving ability, self‐efficacy, and self‐management on the glycemic control of adolescents with type 1 diabetes: A prospective study
Authors: Chen Chia‐Ying , Lo Fu‐Sung , Shu Shao‐Hui , Wang Ruey‐Hsia 
Published: June 2021

AbstractThis prospective study tested a model to depict associations between a number of individual characteristics and 6‐month glycated hemoglobin (HbA1c) levels in adolescents with type 1 diabetes (T1D). Adolescents (N = 232) aged 10–19 years with T1D were recruited from a medical center in Taiwan. Demographic characteristics, emotional autonomy, problem‐solving ability, self‐efficacy at baseline, and self‐management information three months after baseline were collected using a self‐reported questionnaire. HbA1c levels 6 months after study commencement were obtained from medical records. Structural equation modeling was used to test the model. Higher baseline self‐efficacy and self‐management at 3 months were directly associated with lower 6‐month HbA1c levels. Higher baseline problem‐solving ability and self‐efficacy were directly associated with higher 3‐month self‐management, and higher baseline problem‐solving ability was directly associated with higher baseline self‐efficacy. Higher baseline emotional autonomy was directly associated with lower 6‐month HbA1c levels but indirectly associated with higher 6‐month HbA1c levels through the mediation of lower problem‐solving ability, self‐efficacy, and 3‐month self‐management. Findings indicate that improving self‐management is essential to improving subsequent glycemic control, which might be achieved by enhancing problem‐solving ability and self‐efficacy. Strengthening problem‐solving ability could diminish the negative impact of emotional autonomy on subsequent glycemic control in adolescents with T1D.
Keyto app and device versus WW app on weight loss and metabolic risk in adults with overweight or obesity: A randomized trial
Authors: Falkenhain Kaja , Locke Sean R. , Lowe Dylan A. , Reitsma Nicholas J. , Lee Terry , Singer Joel , Weiss Ethan J. , Little Jonathan P. 
Published: June 2021

AbstractObjectiveThe aim of this study was to determine whether a Mediterranean‐style, ketogenic diet mobile health application (app) with breath acetone biofeedback is superior to a calorie‐restricted, low‐fat diet app in promoting weight loss.MethodsParticipants (n = 155) with overweight/obesity (mean [SD]: age 41 [11] years, BMI = 34 [5] kg/m2, 71% female) were randomized to one of the interventions delivered entirely via app. Participants received a wireless scale and were instructed to take daily weight measurements. A third‐party laboratory collected blood samples at baseline and 12 weeks.ResultsWeight loss at 12 weeks was greater in the ketogenic (−5.6 kg; 95% CI: −6.7 kg to −4.5 kg) compared with the low‐fat group (−2.5 kg; 95% CI: −3.6 kg to −1.4 kg) (between‐group difference: −3.1 kg; 95% CI: −4.6 kg to −1.5 kg; p < 0.001). Weight loss at 24 weeks indicated durability of the effect (between‐group difference: −5.5 kg; 95% CI: −8.3 kg to −2.8 kg; p < 0.001). Secondary/exploratory outcomes of hemoglobin A1c and liver enzymes were improved to a greater extent in the ketogenic diet group (p < 0.01).ConclusionsAmong adults with overweight/obesity, a ketogenic diet app with breath acetone biofeedback was superior to a calorie‐restricted diet app at promoting weight loss in a real‐world setting.
Reaction of Tertiary 2‐Chloroketones with Cyanide Ions: Application to 3‐Chloroquinolinediones
Authors: Klásek Antonín , Kafka Stanislav , Rudolf Ondřej , Lyčka Antonín , Rouchal Michal , Bednář Lukáš 
Published: June 2021

Abstract3‐Chloroquinoline‐2,4‐diones react with cyanide ions in dimethyl formamide to give 3‐cyanoquinoline‐2,4‐diones in small yields due to the strong hindrance of the substituent at the C‐3 atom. Good yields can be achieved if the substituent at this position is the methyl group. In the methanol solution, the reaction proceeds by an addition mechanism to form 2‐oxo‐1a,2,3,7b‐tetrahydrooxireno[2,3‐c]quinoline‐7b‐carbonitriles, from which 4‐hydroxy‐3‐methoxy‐2‐oxo‐1,2,3,4‐tetrahydroquinoline‐4‐carbonitriles are subsequently formed by opening of the epoxide ring with methanol. Some minor products of these reactions have also been isolated. The 1H, 13C and 15N NMR spectra of the prepared compounds were measured, and all resonances were assigned using appropriate two‐dimensional spectra.
Characterisation of an enhanced preclinical model of experimental MPO‐ANCA autoimmune vasculitis
Authors: Prendecki Maria , Gulati Kavita , Turner‐Stokes Tabitha , Bhangal Gurjeet , Chiappo Derick , Woollard Kevin , Cook H Terence , Tam Frederick WK , Roufosse Candice , Pusey Charles D , McAdoo Stephen P 
Published: June 2021

AbstractExperimental autoimmune vasculitis (EAV) is a model of antineutrophil cytoplasm antibody (ANCA)‐associated vasculitis (AAV) induced by immunisation of susceptible rat strains with myeloperoxidase (MPO). Animals develop circulating MPO‐ANCA, pulmonary haemorrhage, and glomerulonephritis, although renal injury is mild and recovers spontaneously without treatment. In this study we aimed to augment the severity of glomerulonephritis. Following induction of EAV on day 0, a sub‐nephritogenic dose of nephrotoxic serum (NTS) containing heterologous antibodies to glomerular basement membrane was administered on day 14. This resulted in a significant increase in disease severity at day 28 compared to MPO immunisation alone – with more urinary abnormalities, infiltrating glomerular leucocytes, and crescent formation that progressed to glomerular and tubulointerstitial scarring by day 56, recapitulating important features of human disease. Importantly, the glomerulonephritis remained pauci‐immune, and was strictly dependent on the presence of autoimmunity to MPO, as there was no evidence of renal disease following administration of sub‐nephritogenic NTS alone or after immunisation with a control protein in place of MPO. Detailed phenotyping of glomerular leucocytes identified an early infiltrate of non‐classical monocytes following NTS administration that, in the presence of autoimmunity to MPO, may initiate the subsequent influx of classical monocytes which augment glomerular injury. We also showed that this model can be used to test novel therapeutics by using a small molecule kinase inhibitor (fostamatinib) that rapidly attenuated both glomerular and pulmonary injury over a 4‐day treatment period. We believe that this enhanced model of MPO‐AAV will prove useful for the study of glomerular leucocyte behaviour and novel therapeutics in AAV in the future. © 2021 The Authors. The Journal of Pathology published by John Wiley & Sons, Ltd. on behalf of The Pathological Society of Great Britain and Ireland.
Pyruvate kinase deficiency in children
Authors: Chonat Satheesh , Eber Stefan W. , Holzhauer Susanne , Kollmar Nina , Morton D. Holmes , Glader Bertil , Neufeld Ellis J. , Yaish Hassan M. , Rothman Jennifer A. , Sharma Mukta , Ravindranath Yaddanapudi , Wang Heng , Breakey Vicky R. , Sheth Sujit , Bradeen Heather A. , Al‐Sayegh Hasan , London Wendy B. , Grace Rachael F. 
Published: June 2021

AbstractBackgroundPyruvate kinase deficiency (PKD) is a rare, autosomal recessive red blood cell enzyme disorder, which leads to lifelong hemolytic anemia and associated complications from the disease and its management.MethodsAn international, multicenter registry enrolled 124 individuals younger than 18 years old with molecularly confirmed PKD from 29 centers. Retrospective and prospective clinical data were collected.ResultsThere was a wide range in the age at diagnosis from 0 to 16 years. Presentation in the newborn period ranged from asymptomatic to neonatal jaundice to fulminant presentations of fetal distress, myocardial depression, and/or liver failure. Children <5 years old were significantly more likely to be transfused than children >12 to <18 years (53% vs. 14%, p = .0006), which correlated with the timing of splenectomy. Regular transfusions were most common in children with two severe PKLR variants. In regularly transfused children, the nadir hemoglobin goal varied considerably. Impact on quality of life was a common reason for treatment with regular blood transfusions and splenectomy. Splenectomy increased the hemoglobin and decreased transfusion burden in most children but was associated with infection or sepsis (12%) and thrombosis (1.3%) even during childhood. Complication rates were high, including iron overload (48%), perinatal complications (31%), and gallstones (20%).ConclusionsThere is a high burden of disease in children with PKD, with wide practice variation in monitoring and treatment. Clinicians must recognize the spectrum of the manifestations of PKD for early diagnostic testing, close monitoring, and management to avoid serious complications in childhood.