bluuebunny/crossref_metadata_2025_split huggingface dataset:
Rare and severe neural tube defect: Craniorachischisis totalis
Authors: Limaiem Faten , Dimassi Kaouther 
Published: March 2022

AbstractCraniorachischisis totalis is an uncommon and severe form of neural tube defect. It is characterized by anencephaly and spina bifida throughout the vertebral column accompanied by herniation of neural tissue and meninges. Hepatic calcification in the fetus is rare and its clinical significance is not fully established.
Hydroxy Groups Enhance [2]Rotaxane Anion Binding Selectivity
Authors: Goodwin Rosemary J. , Docker Andrew , MacDermott‐Opeskin Hugo I. , Aitken Heather M. , O'Mara Megan L. , Beer Paul D. , White Nicholas G. 
Published: March 2022

AbstractWe report the synthesis of two [2]rotaxanes containing an interlocked three dimensional binding cavity formed from a pyridinium bis(amide) axle component containing two phenol donors, and an isophthalamide based macrocycle. In the competitive solvent mixture 1 : 1 CDCl3 : CD3OD, one of the receptors exhibits a much higher selectivity preference for chloride than an analogous rotaxane without the hydroxy groups. X‐ray crystal structures reveal the chloride anion guest encapsulated within the interlocked binding cavity, though not all of the hydrogen bond donors are utilised. Computational semi‐empirical simulations indicate that secondary intermolecular interactions occur between the axle hydroxy hydrogen bond donors and the [2]rotaxane macrocycle components, contributing to a more preorganised binding pocket, which may be responsible for the observed enhanced selectivity.
Deep‐Red Emissive Squaraine‐AIEgen in Elastomer Enabling High Contrast and Fast Thermoresponse for Anti‐Counterfeiting and Temperature Sensing**
Authors: Yao Peigen , Qiao Weiguo , Wang Yixuan , Peng Haiyan , Xie Xiaolin , Li Zhong'an 
Published: March 2022

AbstractTwo challenges remain for organic thermoresponsive materials; one is to develop high‐performance red‐emissive thermoresponsive materials, while another is to simultaneously achieve high contrast ratio (CR), fast and reversible thermoresponse in a single element. Herein, we not only develop a new deep‐red emissive squaraine‐based AIEgen (TPE‐SQ12) based on a pyrylium end group, which is suitable for fabricating high‐performance thermoresponsive materials, but also show an effective approach to improve both CR (∼ten times increase) and response time (less than 3 seconds), that is, molecularly dispersing AIEgen into an elastomer, attributed to the significantly expanded free volume of elastomer upon increasing the temperature that can activate the AIEgen intramolecular movements more pronouncedly. Double encryption and temperature mapping systems have been separately established by using our designed elastomer/TPE‐SQ12 film, showing the great potential for anti‐counterfeiting and temperature sensing. Finally, white emission is further achieved by co‐doping TPE‐SQ12 with cyan dye into elastomer, which enables fluorescent thermochromism for improving the temperature mapping ability.
Evaluation of left atrial function and mechanical dispersion in breast cancer patients after chemotherapy
Authors: Chen Na , Liu Ansheng , Sun Siyao , Wei Hong , Sun Qiaobing , Shang Zhijuan , Sun Yinghui , Fu Tingting , Wang Hongjiang , Xia Yunlong , Hua Lanqi , Hsi David H. , Cong Tao 
Published: March 2022

AbstractBackgroundLeft atrial (LA) function and mechanical dispersion changes in breast cancer patients treated with chemotherapy remain unclear.HypothesisLA function and LA mechanical dispersion in breast cancer patients would be impaired after chemotherapy.MethodsThis single‐center retrospective study included 91 consecutive breast cancer patients treated with chemotherapy and 30 controls. Patients were examined by echocardiography three times at intervals. Conventional parameters, left ventricular strain, LA strain, and LA mechanical dispersion were evaluated and compared.ResultsLA strain during reservoir phase (LASr), conduit phase (LAScd), and contraction phase (LASct) all decreased markedly after chemotherapy and were lower than those of the controls (all p < .01). The standard deviation of time to peak positive strain during LA reservoir phase corrected by R‐R interval (LA SD‐TPSr) was significantly increased after chemotherapy and was higher than that of the controls (p < .001). The change of LA function was expressed as Δ. Multivariate linear regression analyses showed that LAVIp (0.399, 95% confidence interval [CI]: 0.610, 1.756, p = .000) was independently associated with ΔLASr, LAPEF (−0.325, 95% CI: −45.123, −10.676, p = .002) and age (0.227, 95% CI: 0.021, 0.350, p = .027) were independently associated with ΔLAScd, and LAVImax (0.341, 95% CI: 0.192, 0.723, p = .001) was independently associated with ΔLASct. LAVImax (0.505, 95% CI: 0.000, 0.001, p = .039) and mitral E (−0.256, 95% CI: 0.000, 0.000, p = .024）were independently associated with ΔLA SD‐TPSr.ConclusionsMechanical function of LA declined after chemotherapy in breast cancer patients. With the decrease of LA mechanical function, LA mechanical dispersion assessed by two‐dimensional speckle‐tracking echocardiography increased significantly, and its clinical value needs to be further studied.
Identification of Ziyuglycoside II from a Natural Products Library as a STING Agonist
Authors: Cui Xiangling , Xie Yongli , Zhang Min , Gao Jieke , Zhou Xujun , Ding Jiwei , Cen Shan , Zhou Jinming 
Published: March 2022

AbstractGiven the emerging pivotal roles of stimulator of interferon genes (STING) in host pathogen defense and immune‐oncology, STING is regarded as a promising target for drug development. Cyclic dinucleotides (CDNs) are the first‐generation STING agonists. However, their poor metabolic stability and membrane permeability limits their therapeutic application. In contrast, small‐molecule STING agonists show superior properties such as molecular weight, polar character, and delivery diversity. The quest for a potent small‐molecular agonist of human STING remains ongoing. In our study, through an IRF/IFN pathway‐targeted cell‐based screen of a natural products library, we identified a small‐molecular STING agonist, Ziyuglycoside II, termed ST12, with potent stimulation of the IRF/IFN and NF‐κB pathways. Furthermore, its binding to the C‐terminal domain of human STING, detected by bio‐layer interferometry, indicates that ST12 is a human STING agonist. Further Tanimoto similarity analysis with existing small‐molecule STING agonists indicates that ST12 is a lead compound with a novel core structure for the further optimization.
Jumping from Fragment to Drug via Smart Scaffolds
Authors: Farahani Majid D. , França Tanos C. C. , Alapour Saba , Shahout Fatma , Boulon Richard , Iddir Mustapha , Maddalena Michael , Ayotte Yann , LaPlante Steven R. 
Published: March 2022

AbstractA focused drug repurposing approach is described where an FDA‐approved drug is rationally selected for biological testing based on structural similarities to a fragment compound found to bind a target protein by an NMR screen. The approach is demonstrated by first screening a curated fragment library using 19F NMR to discover a quality binder to ACE2, the human receptor required for entry and infection by the SARS‐CoV‐2 virus. Based on this binder, a highly related scaffold was derived and used as a “smart scaffold” or template in a computer‐aided finger‐print search of a library of FDA‐approved or marketed drugs. The most interesting structural match involved the drug vortioxetine which was then experimentally shown by NMR spectroscopy to bind directly to human ACE2. Also, an ELISA assay showed that the drug inhibits the interaction of human ACE2 to the SARS‐CoV‐2 receptor‐binding‐domain (RBD). Moreover, our cell‐culture infectivity assay confirmed that vortioxetine is active against SARS‐CoV‐2 and inhibits viral replication. Thus, the use of “smart scaffolds” based on binders from fragment screens may have general utility for identifying candidates of FDA‐approved or marketed drugs as a rapid repurposing strategy. Similar approaches can be envisioned for other fields involving small‐molecule chemical applications.
A novel method for EEG based automated eyes state classification using recurrence plots and machine learning approach
Authors: Khosla Ashima , Khandnor Padmavati , Chand Trilok 
Published: March 2022

SummaryAutomated eyes‐state classification from the EEG signals using nonlinear analysis tools is a new area of research. Based upon the theory of nonlinear analysis, recurrence plots (RPs) and recurrence quantification analysis (RQA) are of greater significance that help in understanding the chaotic and recurrence behavior of the dynamically occurring complex physiological signals. In our study, a novel method is proposed combining the RPs with the machine learning based algorithms for automated classification of EEG signals into eyes‐open and eyes‐close states. A huge dataset of 109 subjects has been acquired from the PhysioNet database. Each of the six RQA‐based measures (recurrence rate, determinism, entropy, laminarity, trapping time, and longest vertical line) has been extracted from 64 EEG channels. Feature selection has been performed using genetic algorithm. The selected features have been averaged and combined to form a six‐dimensional input vector which shows statistically significant differences between the two states. It is fed to different machine learning based algorithms such as logistic‐regression, support vector machine, random forest, k‐nearest neighbor, Gaussian naïve Bayes, and adaptive boosting. Logistic regression achieves the highest performance results in terms of accuracy, F1 score, precision, recall, and specificity of 97.27%, 97.17%, 98.26%, 96.36%, and 98.18%, respectively, with the least testing time of the model as 2.52 ms. Therefore, our method might be of greater significance in the development of the practical applications.
Stabilizing the Li1.3Al0.3Ti1.7(PO4)3|Li Interface for High Efficiency and Long Lifespan Quasi‐Solid‐State Lithium Metal Batteries
Authors: Chen Zhen , Stepien Dominik , Wu Fanglin , Zarrabeitia Maider , Liang Hai‐Peng , Kim Jae‐Kwang , Kim Guk‐Tae , Passerini Stefano 
Published: March 2022

AbstractTo tackle the poor chemical/electrochemical stability of Li1+xAlxTi2‐x(PO4)3 (LATP) against Li and poor electrode|electrolyte interfacial contact, a thin poly[2,3‐bis(2,2,6,6‐tetramethylpiperidine‐N‐oxycarbonyl)norbornene] (PTNB) protection layer is applied with a small amount of ionic liquid electrolyte (ILE). This enables study of the impact of ILEs with modulated composition, such as 0.3 lithium bis(fluoromethanesulfonyl)imide (LiFSI)‐0.7 N‐butyl‐N‐methylpyrrolidinium bis(fluoromethanesulfonyl)imide (Pyr14FSI) and 0.3 LiFSI‐0.35 Pyr14FSI‐0.35 N‐butyl‐N‐methylpyrrolidinium bis(trifluoromethanesulfonyl)imide (Pyr14TFSI), on the interfacial stability of PTNB@Li||PTNB@Li and PTNB@Li||LiNi0.8Co0.1Mn0.1O2 cells. The addition of Pyr14TFSI leads to better thermal and electrochemical stability. Furthermore, Pyr14TFSI facilitates the formation of a more stable Li|hybrid electrolyte interface, as verified by the absence of lithium “pitting corrosion islands” and fibrous dendrites, leading to a substantially extended lithium stripping‐plating cycling lifetime (>900 h). Even after 500 cycles (0.5C), PTNB@Li||LiNi0.8Co0.1Mn0.1O2 cells achieve an impressive capacity retention of 89.1 % and an average Coulombic efficiency of 98.6 %. These findings reveal a feasible strategy to enhance the interfacial stability between Li and LATP by selectively mixing different ionic liquids.
Efficient Production of Adipic Acid by a Two‐Step Catalytic Reaction of Biomass‐Derived 2,5‐Furandicarboxylic Acid
Authors: Vy Tran Anh , Park Seok‐Kyu , Jin Lee Hye , Yong Kim Tae , Kim Younhwa , Suh Young‐Woong , Lee Kwan‐Young , Jin Kim Yong , Baek Jayeon 
Published: March 2022

AbstractEfficient catalytic ring‐opening coupled with hydrogenation is a promising but challenging reaction for producing adipic acid (AA) from 2,5‐furan dicarboxylic acid (FDCA). In this study, AA synthesis is carried out in two steps from FDCA via tetrahydrofuran‐2,5‐dicarboxylic acid (THFDCA) over a recyclable Ru/Al2O3 and an ionic liquid, [MIM(CH2)4SO3H]I (MIM=methylimidazolium) to deliver 99 % overall yield of AA. Ru/Al2O3 is found to be an efficient catalyst for hydrogenation and hydrogenolysis of FDCA to deliver THFDCA and 2‐hydroxyadipic acid (HAA), respectively, where ruthenium is more economically viable than well‐known palladium or rhodium hydrogenation catalysts. H2 chemisorption shows that the alumina phase strongly affects the interaction between Ru nanoparticles (NPs) and supports, resulting in materials with high dispersion and small size of Ru NPs, which in turn are responsible for the high conversion of FDCA. An ionic liquid system, [MIM(CH2)4SO3H]I is applied to the hydrogenolysis of THFDCA for AA production. The [MIM(CH2)4SO3H]I exhibits superior activity, enables simple product isolation with high purity, and reduces the severe corrosion problems caused by the conventional hydroiodic acid catalytic system.
Using Biomass Gasification Mineral Residue as Catalyst to Produce Light Olefins from CO, CO2, and H2 Mixtures
Authors: ten Have Iris C. , van den Brink Robin Y. , Marie‐Rose Stéphane C. , Meirer Florian , Weckhuysen Bert M. 
Published: March 2022

AbstractGasification is a process to transform solids, such as agricultural and municipal waste, into gaseous feedstock for making transportation fuels. The so‐called coarse solid residue (CSR) that remains after this conversion process is currently discarded as a process solid residue. In the context of transitioning from a linear to a circular society, the feasibility of using the solid process residue from waste gasification as a solid catalyst for light olefin production from CO, CO2, and H2 mixtures was investigated. This CSR‐derived catalyst converted biomass‐derived syngas, a H2‐poor mixture of CO, CO2, H2, and N2, into methane (57 %) and C2–C4 olefins (43 %) at 450 °C and 20 bar. The main active ingredient of CSR was Fe, and it was discovered with operando X‐ray diffraction that metallic Fe, present after pre‐reduction in H2, transformed into an Fe carbide phase under reaction conditions. The increased formation of Fe carbides correlated with an increase in CO conversion and olefin selectivity. The presence of alkali elements, such as Na and K, in CSR‐derived catalyst increased olefin production as well.
Search for Structurally Resembled Mn/Ca Cubane Core of the Oxygen Evolving Complex of Photosystem II Yielded MnIV, MnIII3MnII and MnIII2CaII2Entities: Structure and Magnetism
Authors: Modak Ritwik , Sikdar Yeasin , Bhattacharya Priyabrata , Kinyon Jared S. , Dalal Naresh , Bindra Jasleen K. , Goswami Sanchita 
Published: March 2022

AbstractThe aim of the paper was to synthesize Mn/Ca entities that are structurally similar to the reported oxygen‐evolving complex (OEC) of photosystem II (PSII). Here we have ventured Schiff base combinations of racemic (±)‐3‐Aminopropane‐1,2‐diol and Salicyladehyde (H3L1)/o‐Vanillin (H3L2) with varied ratios of ligand : CaIIsalt : MnIIIsalt. Interestingly, H3L2 : CaCl2 : MnCl2 (2 : 1 : 1) afforded [{MnIII2CaII2(HL2)2Cl2(μ3‐OH)2(H2O)6}Cl2 ⋅ 2H2O] (3) whereas H3L1 : CaCl2 : Mn(acetate)2 (2 : 1 : 1) and H3L1 : CaCl2 : MnCl2 (2 : 1 : 2), generated [{MnIV(HL1)2}2 ⋅ 6H2O](1) and [{MnIII3MnII(HL1)3(μ2‐Cl)3(μ3‐O)} ⋅ 2CH3OH ⋅ 2H2O] (2) respectively. More importantly, we have been able to get a structure which offers partial similarity to reported structure of the OEC. Variable temperature magnetic susceptibility measurements have been performed in the 1.8–30 K region for all the compounds. Overall, these studies provide a critical understanding for the rational design and construction of synthetic OEC.
Diphenyl‐ and Dimesityl‐Phosphanyl‐Substituted 3,3,4,4,5,5‐Hexafluorocyclopentenyl‐Gold(I) Dimers – Syntheses and Solid‐State Structures
Authors: Müller Felix , Neumann Beate , Stammler Hans‐Georg , Mitzel Norbert W. 
Published: March 2022

Abstract1,2‐Dichloro‐3,3,4,4,5,5‐hexafluorocyclopentene (F6cypCl2) was functionalized with diphenyl‐ and dimesitylphosphanyl groups by a salt‐elimination reaction of the respective chlorophosphane (PPh2Cl, PMes2Cl) with in situ generated lithiated F6cyp(Li)Cl. F6cyp(PR2)Cl (R=Ph, Mes) was functionalised again to obtain the corresponding trimethylstannyl substituted compounds F6cyp(PR2)(SnMe3) (R=Ph, Mes). These tin‐precursors were used in tin‐gold exchange reactions to synthesize the dinuclear gold(I) dimers [F6cyp(PR2)Au]2 (R=Ph, Mes). For the mesityl substituted compound, the phosphanegold chloride adduct F6cyp(PMes2AuCl)(SnMe3), the intermediate of the tin‐gold exchange reaction, could also be isolated. All compounds were characterized by multinuclear NMR spectroscopy and X‐ray diffraction experiments.
An analysis of organism lifelines in an industrial bioreactor using Lattice‐Boltzmann CFD
Authors: Haringa Cees 
Published: March 2022

AbstractEuler‐Lagrange CFD simulations, where the biotic phase is represented by computational particles (parcels), provide information on environmental gradients inside bioreactors from the microbial perspective. Such information is highly relevant for reactor scale‐down and process optimization. One of the major challenges is the computational intensity of CFD simulations, especially when resolution of dynamics in the flowfield is required. Lattice‐Boltzmann large‐eddy simulations (LB‐LES) form a very promising approach for simulating accurate, dynamic flowfields in stirred reactors, at strongly reduced computation times compared to finite volume approaches. In this work, the performance of LB‐LES in resolving substrate gradients in large‐scale bioreactors is explored, combined with the inclusion of a Lagrangian biotic phase to provide the microbial perspective. In addition, the hydrodynamic performance of the simulations is confirmed by verification of hydrodynamic characteristics (radial velocity, turbulent kinetic energy, energy dissipation) in the impeller discharge stream of a 29 cm diameter stirred tank. The results are compared with prior finite volume simulation results, both in terms of hydrodynamic and biokinetic observations, and time requirements.
Resting‐state functional magnetic resonance imaging signal variations in aging: The role of neural activity
Authors: Zhong Xiaole Z. , Chen J. Jean 
Published: March 2022

AbstractResting‐state functional magnetic resonance imaging (rs‐fMRI) has been extensively used to study brain aging, but the age effect on the frequency content of the rs‐fMRI signal has scarcely been examined. Moreover, the neuronal implications of such age effects and age–sex interaction remain unclear. In this study, we examined the effects of age and sex on the rs‐fMRI signal frequency using the Leipzig mind–brain–body data set. Over a frequency band of up to 0.3 Hz, we found that the rs‐fMRI fluctuation frequency is higher in the older adults, although the fluctuation amplitude is lower. The rs‐fMRI signal frequency is also higher in men than in women. Both age and sex effects on fMRI frequency vary with the frequency band examined but are not found in the frequency of physiological‐noise components. This higher rs‐fMRI frequency in older adults is not mediated by the electroencephalograph (EEG)‐frequency increase but a likely link between fMRI signal frequency and EEG entropy, which vary with age and sex. Additionally, in different rs‐fMRI frequency bands, the fMRI‐EEG amplitude ratio is higher in young adults. This is the first study to investigate the neuronal contribution to age and sex effects in the frequency dimension of the rs‐fMRI signal and may lead to the development of new, frequency‐based rs‐fMRI metrics. Our study demonstrates that Fourier analysis of the fMRI signal can reveal novel information about aging. Furthermore, fMRI and EEG signals reflect different aspects of age‐ and sex‐related brain differences, but the signal frequency and complexity, instead of amplitude, may hold their link.
The effect of involuntary retirement on healthcare use
Authors: Bíró Anikó , Branyiczki Réka , Elek Péter 
Published: March 2022

AbstractWe analyze the causal effect of involuntary retirement on detailed indicators of healthcare use and mortality. We leverage a pension reform in Hungary which forced public sector workers above the statutory retirement age to full time retirement. Using rich administrative data, we find that on the 3‐year horizon, involuntary retirement decreases the number of primary care doctor visits, the use of systemic antiinfectives and respiratory drugs, and the non‐zero spending on antiinfectives, the drugs of the alimentary tract and metabolism and of the cardiovascular system. The impact on the latter two drug categories is driven by the drop in income due to involuntary retirement. We conclude that there is little evidence for health deteriorating effects of involuntary retirement and discuss the possible mechanisms behind our results.
Finding a consensus on time‐to‐event endpoints definitions in marginal zone lymphoma: A Delphi method
Authors: Bommier Côme , Lambert Jérôme , Nowakowski Grzegorz , Zucca Emanuele , Thieblemont Catherine 
Published: March 2022

AbstractA recent systematic review reported that trials involving patients with marginal zone lymphoma (MZL) show marked heterogeneity both in the choice and definitions of primary and secondary endpoints, thus hampering comparability between trials. The main objective of this study was to reach consensus, through a Delphi process, on the definitions of four time‐to‐event endpoints in MZL trials, by surveying clinicians and methodologists involved in the conduct of clinical trials including patients with MZL. We polled a panel of leading international experts involved in MZL trials by means of self‐administered sequential questionnaires in 2021. Of these 105 experts, 62 responded to the Round 1 questionnaire regarding the definitions of progression‐free survival (PFS), event‐free survival (EFS), time‐to‐failure (TTF), and time‐to‐next‐treatment (TTNT). Afterward, we therefore focused the Round 2 and 3 questionnaires among principal investigators, coinvestigators, and trial methodologists. Consensus was reached when there was a >80% agreement on all potential events (11 choices) of each endpoint. Participants in our survey reached consensus on three of the four time‐to‐event endpoints definitions. Consensus was reached on the definitions of PFS and TTNT after Round 1, of TTF after Round 2, and was not reached for EFS after Round 3. The disagreement concerned the event “treatment discontinuation” in EFS definition. The main interest of our study was to elicit investigator's interest in the importance of consistently defining endpoints in MZL trials and to highlight that composite endpoints should not be encouraged. Fifteen years after the last consensus statement on time‐to‐event endpoints definitions issued in Lugano (2007), both the review of literature and survey of international investigators agree on the inconsistency of endpoints definitions used within the MZL community. Hopefully, revised standardized definitions of endpoints shall be provided at the upcoming International Conference on Malignant Lymphoma in 2023.