bluuebunny/crossref_metadata_2025_split huggingface dataset:
Low‐entropy‐penalty synthesis of giant macrocycles for good self‐assembly and emission enhancement
Authors: Sun Xiao‐Na , Liu Ao , Xu Kaidi , Zheng Zhe , Xu Kai , Dong Ming , Ding Bo , Li Jian , Zhang Zhi‐Yuan , Li Chunju 
Published: August 2024

AbstractMacrocycles are key tools for molecular recognition and self‐assembly. However, traditionally prevalent macrocyclic compounds exhibit specific cavities with diameters usually less than 1 nm, limiting their range of applications in supramolecular chemistry. The efficient synthesis of giant macrocycles remains a significant challenge because an increase in the monomer number results in cyclization‐entropy loss. In this study, we developed a low‐entropy‐penalty synthesis strategy for producing giant macrocycles in high yields. In this process, long and rigid monomers possessing two reaction modules were condensed with paraformaldehyde via Friedel–Crafts reaction. A series of giant macrocycles with cavities of sizes ranging from 2.0 to 4.7 nm were successfully synthesized with cyclization yields of up to 72%. Experimental results and theoretical calculations revealed that extending the monomer length rather than increasing the monomer numbers could notably reduce the cyclization‐entropy penalty and avoid configuration twists, thereby favoring the formation of giant macrocycles with large cavities. Significantly, the excellent self‐assembly capacity of these giant macrocycles promoted their assembly into organogels. The xerogels exhibited enhanced photoluminescence quantum efficiencies of up to 83.1%. Mechanism investigation revealed the excellent assembly capacity originated from the abundant π–π interactions sites of the giant macrocycles. The outstanding emission enhancement resulted from the restricted nonradiative decay processes of rotation/vibration and improved radiative decay process of fluorescence. This study provides an effective and general method for achieving giant macrocycles, thereby expanding the supramolecular toolbox for host–guest chemistry and assembly applications. Moreover, the intriguing assembly and photophysical properties demonstrate the feasibility of developing novel and unique properties by expanding the macrocycle size.
Gender differences in the proportion of Japanese parents meeting 24‐h movement guidelines and associations with weight status
Authors: Tanaka Chiaki , Tremblay Mark S. , Tanaka Shigeho 
Published: August 2024

AbstractObjectivesParents' healthy behaviors are important for both their health and role models for their children. The purpose of this study was to evaluate adherence to the three recommendations associated with health in the Canadian 24‐h movement or Japanese physical activity (PA) guidelines and their relationship with weight status (underweight or obesity) in Japanese parents.MethodsThis cross‐sectional study included 425 mothers and 237 fathers. Meeting the 24‐h movement guidelines was defined as: ≥150 min/week of moderate‐to‐vigorous PA (MVPA) (Canada) or at least 60 min/day of MVPA (Japan), ≤8 h/day of sedentary time which includes ≤3 h of recreational screen time, and 7 to 9 h/night of sleep. MVPA and sedentary time were accelerometer‐determined while screen time and sleep duration were self‐reported.ResultsThe prevalence of mothers meeting all three recommendations was 30.6% using Canadian PA guidelines and 20.7% using Japanese PA guidelines, while that of fathers was 10.6% and 8.0%, respectively. Mothers not meeting the sedentary behavior recommendation had a lower odds ratio and those not meeting Japanese PA recommendations had a higher odds ratio for underweight compared to mothers meeting the recommendations, adjusted for age and area socioeconomic status.ConclusionsThe screen time recommendation and Japanese PA recommendation were associated with underweight in mothers. None of the recommendations was associated with weight status in fathers. Further research is needed to understand the relationships among movement behaviors and weight status, particularly among Japanese women, whose routine behaviors, such as household activities, may be misclassified by a questionnaire.
Heterozygous loss of function variants in IFT140 are associated with polycystic kidney disease
Authors: Clark Dinah , Burns Robert , Bloom Michelle S. , Lim Karen Phaik Har , Li Lili , Vincent Lisa M. , Xie Jing , Xue Yuan , Punj Sumit 
Published: August 2024

AbstractAutosomal dominant polycystic kidney disease (ADPKD) affects 1 in 1000 adults. Most cases result from causative PKD1 or PKD2 variants. HNF1B, GANAB and ALG9 variants are also associated with ADPKD. Recent evidence indicates that monoallelic loss‐of‐function (LoF) IFT140 variants are a cause for non‐syndromic ADPKD. We describe 368 patients with IFT140 LoF variants and a spectrum of phenotypic findings that support the association of IFT140 with PKD. We reviewed patients with an unknown cause for their cystic disease and those with heterozygous LoF IFT140 variants classified as pathogenic or likely pathogenic from a cohort that received genetic testing using a panel of 385 renal disease‐associated genes. IFT140 LoF variants were significantly enriched in patients with cystic disease when compared with those without cystic disease. A cystic phenotype was reported in 223 of the 368 (60.6%) individuals harboring an IFT140 LoF variant, 98% of which had no other identified cause for their cystic disease. Of 122 unique LoF IFT140 variants identified, 56 (46%) were frameshift, 38 (31%) nonsense, 22 (18%) splice site and 6 (5%) exon‐level deletions. Only six IFT140 individuals were reported with end‐stage kidney disease, consistent with observed milder clinical presentations in IFT140‐related PKD. This study offers further evidence for the involvement of LoF IFT140 variants in PKD, particularly when no additional molecular etiology has been identified.
Implementing the HEALing Matters program in residential out‐of‐home care: Evaluation of carers' commitment to promoting healthy lifestyle behaviours
Authors: Cox (nee Green) Rachael , Hatzikiriakidis Kostas , Tate Ruby , Bruce Lauren , Smales Madelaine , Crawford‐Tagliaferro Addison , Patitsas Luke , Galvin Emma , Skouteris Helen 
Published: August 2024

AbstractHEALing Matters is an online professional development training program being implemented across the Victorian out‐of‐home care sector. HEALing Matters uses a trauma‐informed philosophy to guide carers' understanding of the link between young people's healthy lifestyle behaviours and improved physical and psychosocial outcomes. This article reports the findings of a qualitative evaluation, which sought to understand whether participation in HEALing Matters fostered a sense of commitment, dedication and/or the introduction of new practices to create a healthy “home.” Semistructured interviews were conducted with 27 residential carers who completed the training and transcripts underwent thematic analysis. Four major themes evidencing healthy lifestyle behaviours were developed: (1) promotion of a healthy eating environment, (2) making physical activity a habit, (3) building connection through food and physical activity and (4) improved predictability and consistency. Implementation of HEALing Matters facilitated positive changes in health behaviours, supported carers to use food and activity to provide responsive caregiving and created a sense of safety and security through the introduction of household routines. The findings emphasise the importance of upskilling carers in preventative health practices and approaches to best support the health and well‐being of young people in care.
Omics‐derived biological modules reflect metabolic brain changes in Alzheimer's disease
Authors: Povala Guilherme , De Bastiani Marco Antônio , Bellaver Bruna , Ferreira Pamela C. L. , Ferrari‐Souza João Pedro , Lussier Firoza Z. , Souza Diogo O. , Rosa‐Neto Pedro , Pascoal Tharick A. , Zatt Bruno , Zimmer Eduardo R. ,   for the Alzheimer's Disease Neuroimaging Initiative
Published: August 2024

AbstractINTRODUCTIONBrain glucose hypometabolism, indexed by the fluorodeoxyglucose positron emission tomography ([18F]FDG‐PET) imaging, is a metabolic signature of Alzheimer's disease (AD). However, the underlying biological pathways involved in these metabolic changes remain elusive.METHODSHere, we integrated [18F]FDG‐PET images with blood and hippocampal transcriptomic data from cognitively unimpaired (CU, n = 445) and cognitively impaired (CI, n = 749) individuals using modular dimension reduction techniques and voxel‐wise linear regression analysis.RESULTSOur results showed that multiple transcriptomic modules are associated with brain [18F]FDG‐PET metabolism, with the top hits being a protein serine/threonine kinase activity gene cluster (peak‐t(223) = 4.86, P value < 0.001) and zinc‐finger–related regulatory units (peak‐t(223) = 3.90, P value < 0.001).DISCUSSIONBy integrating transcriptomics with PET imaging data, we identified that serine/threonine kinase activity–associated genes and zinc‐finger–related regulatory units are highly associated with brain metabolic changes in AD.Highlights
We conducted an integrated analysis of system‐based transcriptomics and fluorodeoxyglucose positron emission tomography ([18F]FDG‐PET) at the voxel level in Alzheimer's disease (AD).
The biological process of serine/threonine kinase activity was the most associated with [18F]FDG‐PET in the AD brain.
Serine/threonine kinase activity alterations are associated with brain vulnerable regions in AD [18F]FDG‐PET.
Zinc‐finger transcription factor targets were associated with AD brain [18F]FDG‐PET metabolism.
The informatics of ADNI
Authors: Toga Arthur W. , Neu Scott , Sheehan Sidney Taiko , Crawford Karen ,   for the Alzheimer's Disease Neuroimaging Initiative
Published: August 2024

AbstractThe Alzheimer's Disease Neuroimaging Initiative (ADNI) has revolutionized the landscape of Alzheimer's research through its Informatics Core, which has facilitated unprecedented data standardization and sharing. Over 20 years, ADNI established a robust informatics framework, enabling the validation of biomarkers and supporting global research efforts. The Informatics Core, centered at the Laboratory of Neuro Imaging (LONI), provides a comprehensive data hub that ensures data quality, accessibility, and security, fostering over 5600 publications and significant scientific advancements. By embracing open data sharing principles, ADNI set a gold standard in data transparency, allowing over 26,000 investigators from 169 countries to access and download a wealth of multimodal data. This collaborative approach not only accelerated biomarker discovery and drug development and advanced our understanding of Alzheimer's disease but also has served as a model for other research initiatives, demonstrating the transformative potential of carefully designed informatics models and shared data in driving global scientific progress.Highlights
Accelerating biomarker discovery and drug development for Alzheimer's disease.
Alzheimer's Disease Neuroimaging Initiative's (ADNI's) open data sharing drives scientific progress.
Data exploration and coupled analytics to data archives.
Standardized statistical framework for comparison of biomarkers: Techniques from ADNI
Authors: Harvey Danielle J. , Tosun Duygu , Jack Clifford R. , Weiner Michael , Beckett Laurel A. ,   for the Alzheimer's Disease Neuroimaging Initiative
Published: August 2024

AbstractINTRODUCTIONWell‐chosen biomarkers have the potential to increase the efficiency of clinical trials and drug discovery and should show good precision as well as clinical validity.METHODSWe suggest measures that operationalize these criteria and describe a general approach that can be used for inference‐based comparisons of biomarker performance. The methods are applied to measures obtained from structural magnetic resonance imaging (MRI) from individuals with mild dementia (n = 70) or mild cognitive impairment (MCI; n = 303) enrolled in the Alzheimer's Disease Neuroimaging Initiative.RESULTSVentricular volume and hippocampal volume showed the best precision in detecting change over time in both individuals with MCI and with dementia. Differences in clinical validity varied by group.DISCUSSIONThe methodology presented provides a standardized framework for comparison of biomarkers across modalities and across different methods used to generate similar measures and will help in the search for the most promising biomarkers.Highlights
A framework for comparison of biomarkers on pre‐defined criteria is presented.
Criteria for comparison include precision in capturing change and clinical validity.
Ventricular volume has high precision in change for both dementia and mild cognitive impairment (MCI) trials.
Imaging measures’ performance in clinical validity varies more for dementia than for MCI.
Gaze cueing improves pattern recognition of histology learners
Authors: Bellstedt Michelle , Holtrup Adrian , Otto Nils , Berndt Markus , Scherff Aline Doreen , Papan Cihan , Robitzsch Anita , Missler Markus , Darici Dogus 
Published: August 2024

AbstractExperts perceive and evaluate domain‐specific visual information with high accuracy. In doing so, they exhibit eye movements referred to as “expert gaze” to rapidly focus on task‐relevant areas. Using eye tracking, it is possible to record these implicit gaze patterns and present them to histology novice learners during training. This article presents a comprehensive evaluation of such expert gaze cueing on pattern recognition of medical students in histology. For this purpose, 53 students were randomized into two groups over eight histology sessions. The control group was presented with an instructional histology video featuring voice commentary. The gaze cueing group was presented the same video, but with an additional overlay of a live recording of the expert's eye movements. Afterward, students' pattern recognition was assessed through 20 image‐based tasks (5 retention, 15 transfer) and their cognitive load with the Paas scale. Results showed that gaze cueing significantly outperformed the control group (p = 0.007; d = 0.40). This effect was evident for both, retention (p = 0.003) and transfer tasks (p = 0.046), and generalized across different histological contexts. The cognitive load was similar in both groups. In conclusion, gaze cueing helps histology novice learners to develop their pattern recognition skills, offering a promising method for histology education. Histology educators could benefit from this instructional strategy to provide new forms of attentional guidance to learners in visually complex learning environments.
TICT, and Deep‐Blue Electroluminescence from Acceptor‐Donor‐Acceptor Molecules
Authors: Linet Amrutham , Nair Aparna G. , Achankunju Simi , Rajeev Kavya , Unni Narayanan , Neogi Ishita 
Published: August 2024

AbstractDonor‐acceptor (D‐A) materials based on butterfly‐shaped molecules could inhibit exciton‐migration‐induced quenching due to molecular twist. To explore this attribute towards beneficial photophysical properties, three novel bipolar acceptor‐donor‐acceptor (A‐D‐A) molecules with triphenyl triazine end capping along with substitution ortho to the Tröger's base (TB) scaffold varying from H, Me, and F were explored. The installation of H/Me/F imparted an electron push‐pull effect with concomitant maneuvering of photophysical properties. On increasing solvent polarity, a remarkable bathochromic shift with a significant decrease in emission efficiency was observed due to the twisted intramolecular charge transfer state (TICT). Emission enhancement in the ethylene glycol‐water mixture and diminution in the THF‐water mixture further confirmed the existence of TICT states in these TBs. The torsional dynamics in the excited state were also evidenced by the time‐dependent density‐functional theory (TD‐DFT) calculations. Owing to the butterfly architecture of the TB that suppressed TICT, TB‐Trzs exhibited a significant blue shift, accompanied by a favorable quantum yield in the solid state. Among the three compounds, Me‐TB‐Trz exhibited deep‐blue photoluminescence and was explored as a dopant in organic light‐emitting diodes (OLEDs) to obtain deep‐blue electroluminescence of brightness 4128 cdm−2 and CIE coordinates of (0.16, 0.09).
Enhanced Hydrogen Production via Photothermal‐Coupled Ultrasound Pyrolysis of Waste Bio‐Oil
Authors: Li Xiaoxiao , Wang Yuebing , Liu Chunxue , Wei Huimin , Xu Jinshan , Lu Chunhua , Kou Jiahui , Sun Lin‐Bing 
Published: August 2024

AbstractThe creation of hydrogen using the lower‐cost feedstock, waste organics (WOs), e. g. kitchen waste bio‐oil, is a win‐win solution, because it can both solve energy problems and reduce environmental pollution. Ultrasound has received considerable interest in organic decomposition; however, the application of ultrasound alone is not a good choice for the hydrogen production from WOs, because of the energy consumption and efficiency. To boost the hydrogen production based on ultrasonic cavitation cracking of bio‐oil, photothermal materials are introduced into the hydrogen production system to form localized hot spots. Materials carbon black (CB), carbon nanotubes (CNT), and silicon dioxide (SiO2) all exhibit significant enhancing effects on the hydrogen production from bio‐oil, and the CB exhibits the most significant strengthening effect among these materials. When the dosage of CB is 5 mg, hydrogen production rate is 180.1 μmol h−1, representing a notable 1.7‐fold increase compared to the production rate without CB. In the presence of light and ultrasound, the hydrogen production rate can be increased by 66.7‐fold compared to the situation where only light is present without ultrasound.
Stability analysis of polynomials with an approach of differential topology
Authors: López‐Flores Eleazar , Aguirre‐Hernández Baltazar , Frías‐Armenta Martín Eduardo 
Published: August 2024

SummaryIn this paper, we study the Hurwitz stability of polynomials. By considering that a
degree Hurwitz polynomial has its corresponding Markov parameters, we define the set
in Section 3, we also define
. Based on properties of the Hankel matrices and the stability test, as well as by using ideas of differential topology, we show that
is a fiber bundle with a
base. This result allows us to obtain an interesting application: Given a Hurwitz polynomial, we can generate two families of positive definite Hankel matrices.
Relationships between autistic traits, self‐efficacy, and internalizing symptoms in a nonclinical sample of Indian early adolescents
Authors: Cherewick Megan , Cruz Christina M. , Giri Priscilla , Matergia Michael , Rai Roshan P. 
Published: August 2024

AbstractIntroductionHaving more “autistic traits” is associated with an increased risk of mental health conditions. However, few studies have examined autistic traits in nonclinical samples. This study aims to analyze the relationship between autistic traits and internalizing symptoms among early adolescents and to examine the moderating effect of self‐efficacy.MethodsSurvey data were collected from early adolescents ages 10–14 living in Darjeeling, India (n = 274) to assess autistic traits, self‐efficacy, and internalizing symptoms.ResultsHigher internalizing symptoms were significantly associated with a higher report of autistic traits. Academic, social, and emotional dimensions of self‐efficacy moderated the relationship between autistic traits and internalizing symptoms.ConclusionThe moderation effects between social and emotional self‐efficacy among youth with high versus low autism trait scores suggest the need for social‐emotional learning interventions designed for and with neurodivergent youth. Such interventions aim to reduce internalizing symptoms during early adolescence and improve future mental health trajectories.
Computational Insights for Interactions between nsP2 and nsP3 of CHIKV and Hormones through DFT Computations and Molecular Dynamics Simulations
Authors: Pratap SinghRaman Anirudh , Kumar Durgesh , Kumari Kamlesh , Jain Pallavi , Bahadur Indra , Abedigamba Oyirwoth P. , Preetam Amreeta , Singh Prashant 
Published: August 2024

AbstractThe non‐structural protein (nsP2 & nsP3) of the Chikungunya virus (CHIKV) is responsible for the transmission of viral infection. The main role of non‐structural proteins are involved in the transcription process at an early stage of the infection. In this work, authors have studied the impact of nsP2 and nsP3 of CHIKV on hormones present in the human body using a computational approach. The ten hormones of chemical properties such as 4‐Androsterone‐2,17‐dione, aldosterone, androsterone, corticosterone, cortisol, cortisone, estradiol, estrone, progesterone and testosterone were taken as a potency. From the molecular docking, the binding energy of the complexes is estimated, and cortisone was found to be the highest negative binding energy (−6.57 kcal/mol) with the nsP2 and corticosterone with the nsP3 (−6.47 kcal/mol). This is based on the interactions between hormones and nsP2/nsP3, which are types of noncovalent intermolecular interactions categorized into three types: electrostatic interactions, van der Waals (vdW) interactions, and hydrogen‐bonding (H‐bonding) interactions. To validate the docking results, additional molecular dynamics simulations and MM‐GBSA methods were performed. The change in enthalpy, entropy, and free energy were calculated using MM‐GBSA methods. The nsP2 and nsP3 of CHIKV interact strongly with the cortisone and corticosterone with free energy changes of −20.55 & −36.08 kcal/mol, respectively. Methods: The crystal structures of 3TKR and 3GPO proteins of nsP2 and nsP3 were extracted from the RCSB Protein Data Bank. Initially, unnecessary atoms like extra cations or anions and missing explicit hydrogen atoms were removed and added from the native domain of nsP2 and nsP3. The alignment of coordinated in the native domain was performed using Chimera and Notepad++ tools. The molecular docking of protein and ligand was performed usingAutoDock tool; it is essential for the prediction of the orientation of the ligand into the cavity of the target protein based on binding affinity. Based on thermodynamic parameters, MD Simulations were employed to calculate the change in binding free energies of various complexes followed by a change in enthalpy and entropy with time. According to MD production, the CPPTAJ and PTRAJ programs were used to analyse the trajectories, such as dynamic stability (RMSD), residual fluctuation (RMSF), compatibility, and hydrogen bonds of the newly formed complexes. After that, the Density Functional Theory (DFT) were used to calculate the electronic properties of selected molecules by Gaussian 16 on applying the B3LYP method with the 6‐311G (d, p) basis set.
Beautoide A, an Anti‐Osteoclastogenic Sterol from Beauveria sp. NBUF147 Associated with an Irciniidae Sponge from the Marine Mesophotic Zone
Authors: Ran Guang‐Jun , Wang Ping , Wang Hong‐Kun , Wei Ting‐Ting , Liu Yu‐Ying , Jin Hai‐Xiao , Wang Ting‐Ting , He Shan 
Published: August 2024

AbstractMesophotic coral ecosystems (MCEs), located at depths ranging from 30–150 m, host some of the most diverse yet least explored marine bioresources, particularly significant for the discovery of new bioactive molecules. The fungus Beauveria sp. NBUF147, associated with an Irciniidae sponge from the mesophotic zone at a depth of 82 m, underwent chemical investigation that led to the identification of one new sterol, beautoide A (1), and one reported sterol, 3β,5α,9α‐trihydroxy‐(22E,24R)‐ergosta‐7,22‐dien‐6‐one (2). Their structures were determined from analysis of spectroscopic data and X‐ray crystallography. Evaluation of biological activity in prednisolone‐induced osteoporotic zebrafish showed that 1 was anti‐osteoclastogenic in vivo at 3.0 μM.