bluuebunny/crossref_metadata_2025_split huggingface dataset:
Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation
Authors: Briccolani‐Bandini Lorenzo , Brémond Eric , Pagliai Marco , Cardini Gianni , Ciofini Ilaria , Adamo Carlo 
Published: August 2023

AbstractThe double proton transfer (PT) reaction has been investigated in the [2,2′‐bipyridyl]‐3‐3′‐diol, a complex molecule where the proton movements is coupled to significant rearrangement of the electronic structure. Moreover, the reaction could be concerted, that is the two protons are exchanged simultaneously, or stepwise, where the two protons are transferred sequentially. To this end, a static exploration of the potential energy surface (PES) was carried together with the analysis of the free‐energy surface (FES), both surfaces being evaluated at density functional theory level and different exchange‐correlation functionals. While the concerted mechanism has been clearly discharged, the characteristics of the stepwise PT significantly depends on the chosen functionals, some suggesting a clear stepwise mechanism characterized by a stable reaction intermediates and two transitions states, whereas other approaches propend for a asynchronous PT, with a single TS. These features appear on both PES and FES, albeit some differences appears due to their different nature.
Optimization of extraction of bioactive compounds with antiproliferative activity from goji berry and assessment of kinetic models
Authors: Peixoto Fernanda Barroso , Raimundini Aranha Ana Caroline , Oliveira Defendi Rafael , Tonin Lilian Tatiani Dusman , Sipoli Caroline Casagrande , Fragoso Ágatha Giovanna , Düsman Elisângela , Suzuki Rúbia Michele 
Published: August 2023

AbstractBACKGROUNDThis work aims to optimize the extraction of bioactive compounds with antiproliferative activity from goji berry (Lycium barbarum) and assess the extraction kinetic models. The extraction was performed by varying the proportion of ethanol/water solvent.RESULTSThe antioxidant activity determination tests indicated a significant difference for the proportion of 60:40 ethanol/water. Conditions for the highest levels of antioxidant activity were 45 °C and 6.71 min for ultrasound and 45 °C and 23.30 h for shaker.CONCLUSIONThe quantification of phenolic compounds, flavonoids, carotenoids and anthocyanins showed that the ultrasound method led to the highest concentrations of these compounds. The extraction kinetics was evaluated, and the So and MacDonald's and second‐order models showed the best fit, with a global maximum deviation lower than 10.0%. High concentrations of extracts produced showed cytotoxic effects for human hepatoma cells by the MTT test. The extract produced by ultrasound reached a cell viability of 37.71%. © 2023 Society of Chemical Industry.
Folic acid supplementation improved cognitive deficits associated with lithium administration during pregnancy in rat offspring
Authors: Kakhki Samaneh , Goodarzi Mehrnoush , Abbaszade‐Cheragheali Ali , Rajabi Mojgan , Masoumipour Amir Hossein , Khatibi Seyed Reza , Beheshti Farimah 
Published: August 2023

AbstractIntroductionThe present study aimed to analyse both neurobehavioural and biochemical results of neonates born of mothers exposed to different doses of lithium along with the groups that received lithium at the highest dose with folic acid as a preventive treatment.Materials and methodsMale and female rats were mated in separate cages, and pregnant rats were divided into eight first group as (1) vehicle; (2) propylthiouracil (PTU)‐induced hypothyroidism; (3–4) received two different doses of lithium carbonate (15 and 30 mg/kg); (5–7) the highest doses of lithium (30 mg/kg) plus three different doses of folic acid (5, 10 and 15 mg/kg); and (8) received just folic acid (15 mg/kg). All treatments were dissolved in drinking water and continued until delivery, followed by returning to a regular diet without treatment.ResultsLithium (30 mg/kg) disrupts both behavioural and biochemical markers, including TSH, T3 and T4 as measuring indicators to assess thyroid function, IL‐10 and TNF‐α as anti‐inflammatory and inflammatory agents, respectively, malondialdehyde as an oxidative stress marker, alongside SOD, and catalase activity as antioxidant indicators. Besides, folic acid, almost at the highest dose (15 mg/kg), attenuated memory impairement and anxiety‐like behaviour caused by lithium. Moreover, the groups treated with folic acid alone in comparison with vehicles demonstrated higher levels of antioxidant and anti‐inflammatory indicators.ConclusionAccording to the results, prenatal exposure to a high dose of lithium (30 mg/kg) leads to foetal neurodevelopmental disorder and growth restriction through various mechanisms more likely attributed to hypothyroidism, which means it should be either prohibited or prescribed cautiously during pregnancy.
Children's engineering identities‐in‐practice: An exploration of child–adult interactions in an out‐of‐school context
Authors: Simpson Amber , Knox Peter N. , Yang Jing 
Published: August 2023

AbstractBackgroundResearch points to family talk and interactions involving STEM concepts as one of the most influential informal learning experiences that shape an individual's STEM identity development and encourage their pursuit of a STEM career. However, a recent literature review uncovers limited research regarding the development of engineering identity in young children.PurposeThe purpose of this study was to add to this scant literature by exploring how children position themselves as engineers and how children are positioned as engineers through interactions with parents and other adults within a program focused on family engagement within an engineering design process.MethodsThis study includes two parent–child dyads. We collected and analyzed approximately 19.5 h of video data of the two child–parent dyads interacting with one another throughout an engineering design process as part of an out‐of‐school program.ResultsResults highlight three ways in which the two children enacted various engineering identities through their positioning, negotiation, and acceptance and/or rejection of positionalities as they engaged in an engineering design process with a parent. These identity enactments included (a) possessing knowledge and authority to make decisions regarding the development of their self‐identified engineering problem and prototype; (b) questioning and challenging adult ideas, solutions, and construction of prototypes; and (c) documenting and communicating their thinking regarding the engineering design through sketches and notes.ConclusionsThe significance of this study lies in its potential to change the landscape of those who pursue an engineering career and to contribute to the limited research and ongoing conversations about how to foster environments that support families in creative and collaborative learning specific to the engineering discipline.
Are patients with eosinophilic esophagitis treated at an academic hospital comparable to a patient from a population‐based cohort? Not in Denmark
Authors: Melgaard Dorte , Andersen Inger B , Frandsen Line T , Mortensen Christian , Hansen Line E M , Krarup Anne L 
Published: August 2023

AbstractBackground and AimLittle are known about differences in eosinophilic esophagitis (EoE) patients in the general population compared with patients treated at academic hospitals. This might affect the generalizability of study results. The aims of the study were to compare clinical features, and complications of EoE between patients from a population‐based cohort (DanEoE) and patients from an academic hospital cohort in Copenhagen (EoE‐Cph).MethodsThe DanEoE cohort is a population‐ and register‐based cohort including all 236 adult EoE patients diagnosed in the North Denmark Region in 2007–2017 previously described in detail. The new EoE‐Cph cohort consists of 245 consecutively referred adult patients to a dedicated EoE center in an Academic Hospital in the Danish capital in 2013–2020. Data were collected from medical registries and medical files.ResultsPatients in the academic cohort were at symptom debut 12 (SD 16) years younger (P = 0.001). At the time of diagnosis they were 5.4 (SD 15) years younger (P < 0.001). Where Gastro‐esophageal reflux disease (GORD) was present in one‐third of the population‐based cohort, this was only observed in 14% of the EoE‐Cph group (P < 0.05). Food bolus obstruction before diagnosis was 24% less common in the EoE‐Cph patients (P < 0.001).ConclusionResults indicated that EoE patients referred to a Danish EoE center is a selected subgroup with disease debut at a younger age, less comorbid GORD, and rarely food bolus obstruction before diagnosis. This suggests that study results from academic hospitals might not have generalizability to the average EoE patient in a population.
An eco‐efficient new path of mortar pestle grinding approach for the construction of methanol and ethylthio substituted pyridines with in silico studies
Authors: Edapu Harish Kumar , Boodida Sathyanarayana , Pagadala Ramakanth , Damera Thirupathi 
Published: August 2023

AbstractA green and highly regioselective approach for the synthesis of poly‐substituted new pyridine derivatives via the Knoevenagel condensation followed by the Michael addition. The reaction involves intramolecular cyclization of easily obtainable reactants under environmentally and economically benign mortar pestle grinding technique. This method clearly proves that spatially hindered aldehydes also actively contribute to the construction of the desired pyridine derivatives with good yield (85%–96%) in about 30–40 min. This new avenue offers a number of benefits over earlier reaction approaches such as lengthy work‐up‐processes, operational difficulties and lower yields. This mortar pestle grinding technique is familiar for environmental and economical benign protocols. The druggability properties of synthesized compounds assessed using in silico studies.
Interstitial lung disease and pancreatic exocrine insufficiency in CADDS: Phenotypic expansion and literature review
Authors: Heath Oliver , Pandithan Dinusha , Pitt James , Savva Elena , Raiti Laura , Bracken Jenny , Vandeleur Moya , Delatycki Martin B. , Yaplito‐Lee Joy , Hardikar Winita , Halligan Rebecca 
Published: August 2023

AbstractContiguous ABCD1/ DXS1357E deletion syndrome (CADDS) is a rare deletion syndrome involving two contiguous genes on Xq28, ABCD1 and BCAP31 (formerly known as DXS1357E). Only nine individuals with this diagnosis have been reported in the medical literature to date. Intragenic loss‐of‐function variants in BCAP31 cause the deafness, dystonia, and cerebral hypomyelination syndrome (DDCH). Isolated pathogenic intragenic variants in ABCD1 are associated with the most common peroxisomal disorder, X‐linked adrenoleukodystrophy (X‐ALD), a single transporter deficiency, which in its more severe cerebral form is characterised by childhood‐onset neurodegeneration and high levels of very‐long‐chain fatty acids (VLCFA). While increased VLCFA levels also feature in CADDS, the few patients described to date all presented as neonates with a severe phenotype. Here we report a tenth individual with CADDS, a male infant with dysmorphic facial features who was diagnosed through ultra‐rapid whole genome sequencing (WGS) in the setting of persistent cholestatic liver disease, sensorineural hearing loss, hypotonia and growth failure and developmental delay. Biochemical studies showed elevated VLCFA and mildly reduced plasmalogens. He died at 7 months having developed pancreatic exocrine deficiency and interstitial lung disease, two features we propose to be possible extensions to the CADDS phenotype. We also review the genetic, phenotypic, and biochemical features in previously reported individuals with CADDS.
Ontogenetic changes in southern sea otter (Enhydra lutris nereis) fur morphology
Authors: Riordan Kate , Dean Annika E. , Adema Payton , Thometz Nicole M. , Batac Francesca I. , Liwanag Heather E. M. 
Published: August 2023

AbstractMany animals exhibit morphological changes across ontogeny associated with adaptations to their environment. Sea otters (Enhydra lutris) have the densest fur of any animal, which is composed of guard hairs, intermediate hairs, and underhairs. Sea otters live in cold water environments, and their fur traps a layer of air to remain properly insulated, due to morphological adaptations that allow the hairs to trap air when submerged. When a sea otter is born, it has a natal pelage which it will eventually molt and replace with a pelt resembling the adult pelage. Past studies have investigated the morphology and hair density of adult sea otter fur, but these characteristics have not been measured for other age classes, including for the natal pelage. This study quantified ontogenetic changes in hair morphology of southern sea otter (E. lutris nereis) pelts. We measured guard hair length and circularity, shape of cuticular scales on guard hairs and underhairs, and overall hair density for sea otter pelts across six age classes: neonate (<1 month), small pup (1–2 months), large pup (3–5 months), juvenile (6 months–1 year), subadult (1–3 years), and adult (4–9 years). Neonate and small pup pelts had significantly longer guard hairs than older age classes. Natal pelage guard hairs were similarly shaped but smaller in diameter than adult guard hairs. Hairs of the natal pelage had similar cuticular scale patterns as adult hairs, indicating the importance of this structure for the function of the fur. Natal pelage had a lower hair density than the pelage of older age classes, with the adult pelage exhibiting the highest hair density. Overall, the morphological differences between natal and adult pelage in sea otters suggest functional differences that may make sea otter pups more vulnerable to heat loss.
Asymmetry in previtellogenic and early vitellogenic oocytes, ultrastructure of follicular cells and egg envelope in the pigmented sterlet, Acipenser ruthenus L. 1758 (Chondrostei, Acipenseriformes)
Authors: Żelazowska Monika , Pšenička Martin 
Published: August 2023

AbstractOvarian follicles of sterlets (Acipenser ruthenus) are composed of a single oocyte surrounded by follicular cells (FCs), basal lamina, and thecal cells. Previtellogenic oocytes are polarized. Homogeneous ooplasm (contains ribosomes) and granular ooplasm (comprises nuage aggregations of nuclear origin, rough endoplasmic reticulum (RER), Golgi complexes, ribosomes, and mitochondria) are distinguished. Granular ooplasm is initially located near the nucleus, contacts the plasma membrane of the oocyte (oolemma) and forms a thin layer underneath its entire perimeter. Next, a ring that surrounds the nucleus is formed and sends strands directed toward the oolemma. The lipid body composed of lipid droplets forms adjacent to this ring. Later, the granular ooplasm and strands enlarge toward the oolemma, lipid body disperses, and homogeneous ooplasm is no longer present. A thin cortical ooplasm is formed underneath the oolemma and does not contain any organelles. The oocyte nucleus moves to the center. The nucleoplasm contains lampbrush chromosomes, nuclear bodies, and multiple nucleoli. Early vitellogenic oocytes are polarized, too. Three regions in the ooplasm are distinguished: the perinuclear (contains lipid droplets near the nuclear envelope), the endoplasm (contains yolk platelets and lipid droplets), and the periplasm (contains yolk spheres, pigment granules, and microtubules). In all these regions the RER, Golgi complexes, nuage, and mitochondria are present. Micropinocytotic vesicles, Golgi vesicles and precursors of the internal layer of the egg envelope are in the cortical ooplasm. Some FCs delaminate from the follicular epithelium, degenerate and vesicles are released into the perioocytic space. They may contain precursors of egg envelope and may be involved in “cell–cell” communication. The egg envelope (zona radiata, zona pellucida) is made up of three layers: the vitelline envelope (inner layer), the middle layer, and the outer layer. In its deposition, both the oocyte and FCs are engaged.
Reproducibility and Sensitivity of Resting‐State fMRI in Patients With Parkinson's Disease Using Cross Validation‐Based Data Censoring
Authors: Mekbib Destaw Bayabil , Cai Miao , Wu Dan , Dai Weiying , Liu Xiaoli , Zhao Li 
Published: August 2023

BackgroundUncontrollable body movements are typical symptoms of Parkinson's disease (PD), which results in inconsistent findings regarding resting‐state functional connectivity (rsFC) networks, especially for group difference clusters. Systematically identifying the motion‐associated data was highly demanded.PurposeTo determine data censoring criteria using a quantitative cross validation‐based data censoring (CVDC) method and to improve the detection of rsFC deficits in PD.Study TypeProspective.SubjectsForty‐one PD patients (68.63 ± 9.17 years, 44% female) and 20 healthy controls (66.83 ± 12.94 years, 55% female).Field Strength/Sequence3‐T, T1‐weighted gradient echo and EPI sequences.AssessmentClusters with significant differences between groups were found in three visual networks, default network, and right sensorimotor network. Five‐fold cross‐validation tests were performed using multiple motion exclusion criteria, and the selected criteria were determined based on cluster sizes, significance values, and Dice coefficients among the cross‐validation tests. As a reference method, whole brain rsFC comparisons between groups were analyzed using a FMRIB Software Library (FSL) pipeline with default settings.Statistical TestsGroup difference clusters were calculated using nonparametric permutation statistics of FSL‐randomize. The family‐wise error was corrected. Demographic information was evaluated using independent sample t‐tests and Pearson's Chi‐squared tests. The level of statistical significance was set at P < 0.05.ResultsWith the FSL processing pipeline, the mean Dice coefficient of the network clusters was 0.411, indicating a low reproducibility. With the proposed CVDC method, motion exclusion criteria were determined as frame‐wise displacement >0.55 mm. Group‐difference clusters showed a mean P‐value of 0.01 and a 72% higher mean Dice coefficient compared to the FSL pipeline. Furthermore, the CVDC method was capable of detecting subtle rsFC deficits in the medial sensorimotor network and auditory network that were unobservable using the conventional pipeline.Data ConclusionThe CVDC method may provide superior sensitivity and improved reproducibility for detecting rsFC deficits in PD.Level of Evidence1Technical EfficacyStage 2
Quadriceps and gluteus medius activity during stable and unstable loading exercises in athletes. A cross‐sectional study
Authors: López‐de‐Celis Carlos , Sánchez‐Alfonso Núria , Rodríguez‐Sanz Jacobo , Romaní‐Sánchez Sergi , Labata‐Lezaun Noé , Canet‐Vintró Max , Aiguadé Ramon , Pérez‐Bellmunt Albert 
Published: August 2023

AbstractThe aim of this study was to evaluate the muscle activation of the vastus medialis, vastus lateralis, and gluteus medius during different strength and stability exercises with a water tank compared with a sandbag. A cross‐sectional study was conducted in the Functional Anatomy Laboratory, and the sample consisted of 28 athletes. The main outcome measures were surface electromyography (dependent variable), water tank and sandbag, and exercise type (independent variables): Isometric Single Leg Stance (ISLS), One Leg Deadlift (OLDL), Front Rack Forward Lunge (FRFL), and Lateral Lunge (LL). Repeated measures analysis of variance (ANOVA) revealed a significant Group × Time interaction in gluteus medius root mean square (RMS) (F = 14.198, p < 0.001, ŋ2 = 0.35), vastus lateralis RMS (F = 24.374, p < 0.001, ŋ2 = 0.47), and vastus medialis RMS (F = 27.261, p < 0.001, ŋ2 = 0.50). In the between‐group analysis, statistically significant differences were observed in gluteus medius RMS in the ISLS: 28.5 ± 15.8 water tank and 20.8 ± 12.6 sandbag (p < 0.001, ŋ2 = 0.08) and OLDL: 29.7 ± 13.3 water tank and 26.5 ± 13.1 sandbag (p < 0.001, ŋ2 = 0.01). In vastus lateralis in ISLS: 30.4 ± 37.6 water tank and 19.0 ± 26.7 sandbag (p < 0.001, ŋ2 = 0.03). In vastus medialis in ISLS: 14.2 ± 13.0 water tank and 7.0 ± 5.6 sandbag (p < 0.001, ŋ2 = 0.12), OLDL: 21.5 ± 16.9 water tank and 15.5 ± 10.7 sandbag (p = 0.002, ŋ2 = 0.04), and LL: 51.8 ± 29.6 water tank and 54.3 ± 29.3 sandbag (p = 0.017, ŋ2 = 0.00). These results confirm significantly greater activation of the gluteus medius and vastus medialis in the ISLS and OLDL exercises, and of the vastus lateralis in the water tank ISLS exercise. However, the vastus medialis shows greater activation in the LL exercise.
The biointegration profile of fiber‐reinforced plates following tibial implantation in sheep
Authors: Jackson Nicolette D. , Nyska Abraham , Palmanovich Ezequiel , Nyska Meir 
Published: August 2023

AbstractBiointegrative, mineral fiber‐reinforced bone fixation implants recently introduced in orthopedic surgery have expanded available treatment options for fractures and bone deformities. This new technology aims to address the disadvantages of permanent metallic implants while overcoming inherent concerns of adverse inflammatory reactions when using polymer‐based orthopedic implants. The purpose of this double‐arm preclinical study was to evaluate the safety, biocompatibility, and biointegration of fiber‐reinforced plates, following implantation on the tibias of eight sheep. Left tibias underwent periosteal elevation, allowing for implant attachment directly onto the cortical surface; right tibia plates were implanted over intact periosteum. Microcomputed tomography and histopathology were performed at 13, 26, 52, 78, 104, and 134 weeks postimplantation. All animals were evaluated clinically at each time point, with no evidence of local adverse reactions. Histopathology demonstrated anti‐inflammatory M2‐like macrophages and multinucleated giant cells corresponding to implant bioabsorption, similar for both groups at each time point, and indicating expected implant biocompatibility. Inflammatory cells (i.e., eosinophils, lymphophyctes, plasma cells, and M1‐like macrophages) were absent throughout the study. The bioabsorption process had started at 13 W, with the highest rate at 52–78 W. At 104 W, only residual polymer material was left (∼5% of implant area). Low amounts of mineral fibers were evident at 78 W and were absent (fully remodeled) by 104 W. At 134 W, implants at both sites were fully bioabsorbed. In conclusion, these new fiber‐reinforced implants demonstrated bone remodeling and complete biointegration, with no adverse tissue response. Clinical significance: In this double‐arm, 2.5‐year study, a biointegrative, fiber‐reinforced plate implanted on the tibias of sheep was fully absorbed within 134 weeks, with no adverse tissue reaction. Bioabsorption was similar, with or without periosteal elevation, mimicking conditions like those observed in traumatic injuries disrupting the periosteum, open reduction and internal fixation, or minimally invasive surgeries. These results demonstrate the feasibility, versatility, and safety of this new class of biointegrative bone implants. This newly developed technology avoids the complications of the removal of metal implants.