bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Compound I Mimic Reveals the Transient Active Species of a Cytochrome P450 Enzyme: Insight into the Stereoselectivity of P450‐Catalysed Oxidations
Authors: Suzuki Kazuto , Stanfield Joshua Kyle , Omura Keita , Shisaka Yuma , Ariyasu Shinya , Kasai Chie , Aiba Yuichiro , Sugimoto Hiroshi , Shoji Osami 
Published: December 2022

AbstractCatching the structure of cytochrome P450 enzymesin flagranteis crucial for the development of P450 biocatalysts, as most structures collected are found trapped in a precatalytic conformation. At the heart of P450 catalysis lies Cpd I, a short‐lived, highly reactive intermediate, whose recalcitrant nature has thwarted most attempts at capturing catalytically relevant poses of P450s. We report the crystal structure of P450BM3 mimicking the state in the precise moment preceding epoxidation, which is in perfect agreement with the experimentally observed stereoselectivity. This structure was attained by incorporation of the stable Cpd I mimic oxomolybdenum mesoporphyrin IX into P450BM3 in the presence of styrene. The orientation of styrene to the Mo‐oxo species in the crystal structures sheds light onto the dynamics involved in the rotation of styrene to present its vinyl group to Cpd I. This method serves as a powerful tool for predicting and modelling the stereoselectivity of P450 reactions.
Perovskite catalysts for oxidative coupling of methane improved by Y‐doping
Authors: Wang Jingyi , Cai Lili , Cao Zhongwei , Zhu Xuefeng , Yang Weishen 
Published: December 2022

AbstractOxidative coupling of methane (OCM) is an effective route for methane direct conversion to ethylene. Perovskite oxides (ABO3) with variable properties are potential catalysts for OCM by adjusting the compositions. In this study, four perovskite catalysts, BaMO3‐δ and BaM1‐xYxO3‐δ (M = Zr, Ce; x = 0.2), were prepared by the sol–gel method to explore their catalytic performance of OCM. All catalysts are active toward OCM and reach the highest catalytic performance at 800°C. The OCM performance of Ce‐based catalysts is higher than that of Zr‐based catalysts. The selectivity of C2 compounds is significantly improved by Y‐doping. At CH4/O2 mol ratio of 8, a C2 selectivity of 67% was achieved on BaCe0.8Y0.2O3‐δ. Compared with Zr‐based catalysts, more amounts of active oxygen species, which are beneficial to OCM, were observed on BaCeO3‐δ and BaCe0.8Y0.2O3‐δ. Meanwhile, higher contents of moderate and strong basic sites, which are beneficial to OCM, were found on the Y‐doped catalysts. This is attributed to the generation of oxygen vacancies caused by Y‐doping in the B‐site. Therefore, BaCe0.8Y0.2O3‐δ with more active oxygen species and stronger basicity exhibits the highest performance among the four catalysts.
Dual‐target affinity analysis and separation of α‐amylase and α‐glucosidase inhibitors from Morus alba leaves using a magnetic bifunctional immobilized enzyme system
Authors: Guo Shuang , Liu Shuo , Meng Jing , Gu Dongyu , Wang Yi , He Dajun , Yang Yi 
Published: December 2022

AbstractMorus alba leaves are a natural product with great antidiabetic potential. However, the therapeutic efficacy of natural products is usually achieved through the interaction of active compounds with specific targets. Among them, active compounds with multi‐target therapeutic functions are more effective than single‐target enzymes. In this study, a bienzyme system was constructed by co‐immobilizing α‐amylase and α‐glucosidase onto Fe3O4 for affinity screening of dual‐target active components in the complex extract from M. alba leaves. As a result, a potential active compound was selectively screened by ligand fishing, separated by high‐speed countercurrent chromatography using a solvent system of ethyl acetate–n‐butanol–water (3:2:5, v/v), and identified as rutin. In addition, the result of molecular docking showed that rutin could interact with the active center of α‐amylase and α‐glucosidase through multiple hydrogen bonds, van der Waals forces, etc. to play an inhibitory role. These results demonstrate the effectiveness of the polydopamine magnetically immobilized bienzyme system for dual‐target affinity screening of active substances. This study not only reveals the chemical basis of the antidiabetic activity of M. alba leaves from a dual‐target perspective, but also promotes the progress of multitarget affinity screening.
Enhancing the student experience in pre‐ and mid‐COVID‐19 pandemic period by upgrading the power electronics laboratory practice curriculum
Authors: Rihar Andraž , Vončina Danjel , Zajec Peter 
Published: December 2022

AbstractLaboratory practices, which represent a vital part of electrical engineering education, have especially in the last few years been subjected to numerous challenges. The paper presents a concept of upgrading the laboratory practice curriculum in power electronics by introducing computer simulations. Due to the recognized shortcomings of the previous approach, the curriculum was closely reviewed, compared to the concepts from existing literature, and intensively upgraded by the introduction of the Ansys Simplorer computer program. The intensity of the process upgrade was enhanced by the COVID‐19 pandemic and related lockdowns. The introduced curriculum changes enabled the students to approach individual topics more gradually, reducing the gaps between the behavior of ideal and real power electronics circuits. The results of student feedback, obtained by a web‐based survey and a pre‐exam quiz, demonstrate that students recognize the new approach as being more gradual and beneficial, enabling them to improve their understanding of specific phenomena and to master the topics of power electronics with ease and satisfaction.
Ability of 68Ga‐PSMA PET/CT SUVmax to differentiate ISUP GG2 from GG3 in intermediate‐risk prostate cancer: A single‐center retrospective study of 147 patients
Authors: Yi Nuo , Wang Yajing , Zang Shiming , Yang Lulu , Liu Hao , Sun Hongbin , Wang Liwei , Wang Feng 
Published: December 2022

AbstractObjectiveTo evaluate the ability of 68Ga‐PSMA PET/CT maximum standard uptake value (SUVmax) to distinguish prostate cancer (PCa) International Society of Urological Pathology ISUP grade group (GG) 2 and GG3.MethodsThe PET/CT images and data of 147 patients were analyzed retrospectively, and the SUVmax of the index lesions were measured. The receiver operating characteristic curve was used to analyze the diagnostic value of PET/CT for PCa. The correlation between SUVmax and ISUP GG was analyzed. A logistic regression model was established with SUVmax and was validated to predict its value of diagnosing intermediate‐ and high‐risk PCa (ihPCa).ResultsOf the 147 patients, 112 cases were PCa (76.2%), and 35 cases were benign lesions (23.8%). There was a significant difference between the benign and the malignant groups (p < 0.05). The median SUVmax of ihPCa was significantly higher than that of the benign and low‐risk groups (p < 0.05). The median SUVmax of GG3 was significantly higher than that of the GG2 group (p < 0.05). There were no statistically significant SUVmax differences among GG3, GG4, and GG5 groups (p > 0.05). The specificity and the positive predictive value of 68Ga‐PSMA PET/CT in the diagnosis of PCa were 97% and 99% with cut‐off SUVmax of 6.94, while the specificity and the positive predictive value of ihPCa were 95% and 96% with cut‐off SUVmax of 10.12.Conclusion68Ga‐PSMA PET/CT can reliably distinguish GG2 from GG3 PCa.
Questionnaire‐ and linkage‐based outcomes in Dutch childhood cancer survivors: Methodology of the DCCSS LATER study part 1
Authors: Teepen Jop C. , Kok Judith L. , Feijen Elizabeth A. M. , Loonen Jacqueline J. , van den Heuvel‐Eibrink Marry M. , van der Pal Helena J. , Tissing Wim J. E. , Bresters Dorine , Versluys Birgitta , Grootenhuis Martha A. , Louwerens Marloes , Neggers Sebastian J. C. M. M. , van Santen Hanneke M. , de Vries Andrica , Janssens Geert O. , den Hartogh Jaap G. , van Leeuwen Flora E. , Hollema Nynke , Streefkerk Nina , Kilsdonk Ellen , van der Heiden‐van der Loo Margriet , van Dulmen‐den Broeder Eline , Ronckers Cécile M. , Kremer Leontien C. M. ,   for the DCCSS LATER Study Group
Published: December 2022

AbstractBackgroundChildhood cancer survivors are at risk for developing long‐term adverse health outcomes. To identify the risk of and risk factors for specific health outcomes, well‐established cohorts are needed with detailed information on childhood cancer diagnosis, treatment, and health outcomes. We describe the design, methodology, characteristics, and data availability of the Dutch Childhood Cancer Survivor Study LATER cohort (1963–2001) part 1; questionnaire and linkage studies.MethodsThe LATER cohort includes 5‐year childhood cancer survivors, diagnosed in the period 1963–2001, and before the age of 18 in any of the seven former pediatric oncology centers in the Netherlands. Information on health outcomes from survivors and invited siblings of survivors was collected by questionnaires and linkages to medical registries.ResultsIn total, 6165 survivors were included in the LATER cohort. Extensive data on diagnosis and treatment have been collected. Information on a variety of health outcomes has been ascertained by the LATER questionnaire study and linkages with several registries for subsequent tumors, health care use, and hospitalizations.ConclusionResearch with data of the LATER cohort will provide new insights into risks of and risk factors for long‐term health outcomes. This can enhance risk stratification for childhood cancer survivors and inform surveillance guidelines and development of interventions to prevent (the impact of) long‐term adverse health outcomes. The data collected will be a solid baseline foundation for future follow‐up studies.
Risk factors for and prognostic values of postoperative acute kidney injury after pancreaticoduodenectomy for pancreatic ductal adenocarcinoma: A retrospective, propensity score‐matched cohort study of 1312 patients
Authors: Ji Yuchen , Zhou Yiran , Shen Ziyun , Chen Haoda , Zhao Shulin , Deng Xiaxing , Shen Baiyong 
Published: December 2022

AbstractBackgroundWhile an association between postoperative acute kidney injury (AKI) and adverse events exists, the incidence and impact of postoperative AKI after pancreaticoduodenectomy for pancreatic ductal adenocarcinoma remain unclear. This study aimed to diagnose AKI and investigate the risk factors for and prognostic value of postoperative AKI.MethodsClinical characteristics of patients who underwent pancreaticoduodenectomy between 2013 and 2020 at a high‐volume centre were collected retrospectively. The Kidney Disease Improving Global Outcomes criteria were used to diagnose AKI. A 1:2 propensity score matching (PSM) was used to minimise bias between the AKI and non‐AKI groups. Short‐term surgical and long‐term survival outcomes were compared between groups. Multivariate logistic regression analysis assessed the independent risk factors for AKI development, major complications, and 30‐day mortality.ResultsPostoperative AKI occurred in 10.7% of 1312 patients. Total bilirubin level > 250 μmol/L (odds ratio [OR]: 3.24; p < 0.001), estimated glomerular filtration rate < 60 ml/min/1.73 m2 (OR: 2.30; p = 0.048), and intraoperative estimated blood loss >1000 ml (OR: 2.96; p = 0.001) were independent risk factors for postoperative AKI. After PSM, higher incidences of major complications (p < 0.001) and 30‐day mortality (p < 0.001) were observed in the AKI group than in the non‐AKI group. There was no difference in long‐term overall survival outcomes between both groups (p = 0.535). AKI was an independent predictor of major complications (OR: 3.06; p < 0.001) and 30‐day mortality (OR: 2.87; p = 0.034).ConclusionsPostoperative AKI is common after pancreaticoduodenectomy for pancreatic ductal adenocarcinoma and has a predictive effect on major complications and 30‐day mortality. Therefore, prevention and proper management of postoperative AKI are required in clinical practice.
When to intervene and take a stand: Evaluating bystander roles in intergroup name‐calling contexts
Authors: Palmer Sally B. , Hitti Aline , Abrams Dominic , Cameron Lindsey , Sims Riley N. , Woodward Bonnie , Killen Melanie 
Published: December 2022

AbstractChildren (n = 121, M = 9.86 years, SD = 0.64) and adolescents (n = 101, M = 12.84 years, SD = 0.69) evaluated proactive and passive bystander behaviour to intergroup name‐calling (N = 222, 54% female). Scenarios depicted ingroup perpetrators and outgroup victims who were from a stigmatized group (ethnicity) or a non‐stigmatized group (school affiliation), with bystanders depicted as being proactive (intervening to help) or passive (failing to challenge the aggression), counter to their own group's norm. Children and adolescents personally evaluated proactive bystanders more favourably than passive bystanders. However, adolescents, more than children, expected their peers to be more positive about proactive bystanders than passive bystanders in the stigmatized context. Results are discussed in terms of the complexities of bystander decisions and implications for anti‐bullying interventions.
The future of angiography: Estimates of FFR pre‐ and post‐PCI
Authors: Tehrani David M. , Seto Arnold H. 
Published: December 2022

Key Points
Quantitative flow reserve (QFR) allows for functional assessment of stenosis in a vessel using angiography, allowing estimation of the residual QFR (rQFR) after simulated stenting.
Use of rQFR was able to predict post‐PCI FFR ≤ 0.80 and using a rQFR≤0.89 cut‐off was correlated with an increased need for repeat target vessel revascularization.
Angiographic FFR tools provide rapid, safe, and complete coronary hemodynamics and will likely supplant wire‐based measurements once fully validated and properly marketed.
Percutaneous tricuspid valve repair: A safer alternative to traditional approaches?
Authors: El Hajj Milad , Krajcer Zvonimir 
Published: December 2022

Key Points
The use of the PASCAL transcatheter valve repair system is a safe and feasible approach for treating patients with severe, symptomatic tricuspid regurgitation and is associated with improved quality‐of‐life outcomes at 30 days.
The TriCLASP study adds to the growing body of evidence supporting the use of transcatheter tricuspid valve interventions for treating severe tricuspid regurgitation in high‐risk surgical patients.
In the highly anticipated CLASP II TR pivotal trial (NCT04097145), patients will be randomized to receive treatment with the PASCAL system and optimal medical therapy or optimal medical therapy alone.
Magneto‐Structural Correlations in a Mixed Porphyrin(Cu2+)/Trityl Spin System: Magnitude, Sign, and Distribution of the Exchange Coupling Constant
Authors: Abdullin Dinar , Hett Tobias , Fleck Nico , Kopp Kevin , Cassidy Simon , Richert Sabine , Schiemann Olav 
Published: December 2022

AbstractTetrathiatriarylmethyl radicals (TAM or trityl) are receiving increasing attention in various fields of magnetic resonance such as imaging, dynamic nuclear polarization, spin labeling, and, more recently, molecular magnetism and quantum information technology. Here, a trityl radical attached via a phenyl bridge to a copper(II)tetraphenylporphyrin was synthesized, and its magnetic properties studied by multi‐frequency continuous‐wave electron paramagnetic resonance (EPR) spectroscopy and magnetic measurements. EPR revealed that the electron spin‐spin coupling constant J between the trityl and Cu2+ spin centers is ferromagnetic with a magnitude of −2.3 GHz (−0.077 cm−1,
convention) and a distribution width of 1.2 GHz (0.040 cm−1). With the help of density functional theory (DFT) calculations, the obtained ferromagnetic exchange coupling, which is unusual for para‐substituted phenyl‐bridged biradicals, could be related to the almost perpendicular orientation of the phenyl linker with respect to the porphyrin and trityl ring planes in the energy minimum, while the J distribution was rationalized by the temperature weighted rotation of the phenyl bridge about the molecular axis connecting both spin centers. This study exemplifies the importance of molecular dynamics for the homogeneity (or heterogeneity) of the magnetic properties of trityl‐based systems.
De Novo Synthesis of α‐Oligo(arylfuran)s and Its Application in OLED as Hole‐Transporting Material
Authors: Wei Zhuwen , Chen Yang , Wang Jianghui , Yang Tao , Zhao Zujin , Zhu Shifa 
Published: December 2022

AbstractTuning the photophysical properties of π‐conjugated oligomers by functionalization of skeleton, to achieve an optically and electronically advantageous building block for organic semiconductor materials is a vital yet challenging task. In this work, a series of structurally well‐defined polyaryl‐functionalized α‐oligofurans, in which aryl groups are introduced precisely into each of the furan units, are rapidly and efficiently synthesized by de novo metal‐free synthesis of α‐bi(arylfuran) monomers for the first time. This new synthetic strategy nicely circumvents the cumbersome substituent introduction process in the later stage by the preinstallation of the desired aryl groups in the starting material. The characterization of α‐oligo(arylfuran)s demonstrates that photoelectric properties of coplanar α‐oligo(arylfuran)s can be tuned through varying aryl groups with different electrical properties. These novel α‐oligo(arylfuran)s have good hole transport capacity and can function as hole‐transporting layers in organic light‐emitting diodes, which is indicative of significant breakthrough in the application of α‐oligofurans materials in OLEDs. And our findings offer an avenue for the ingenious use of α‐oligo(arylfuran)s as p‐type organic semiconductors for OLEDs.
An automation query expansion strategy for information retrieval by using fuzzy based grasshopper optimization algorithm on medical datasets
Authors: Srivel R. , Kalaiselvi K. , Shanthi S. , Perumal Uma 
Published: December 2022

SummaryDue to the technical words employed, which are primarily recognized by medical specialists, information retrieval in the medical area is sometimes described as sophisticated. Because of this, users frequently have trouble coming up with queries utilizing these medical phrases. However, this problem may be readily fixed by an information retrieval system that finds the pertinent terms that fit the user's query and automatically creates a ranking document using these keywords. To enhance the IR performance, the Automatic Query expansion method is applied by appending additional query terms for the medical domain. We propose a novel fuzzy‐based Grasshopper Optimization Algorithm (GOA) based on automatic query expansion. This work is mainly focused on filtering the most relevant augmented query by utilizing the synchronization score of IR evidence like normalized term frequency, inverse document frequency, and normalization of document length. The main aim of this work is to identify the medical terms that appropriately match the user's queries. The GOA algorithm ranks the terms based on relevance and then identifies the terms with the maximum synchronization value. The documents formed using the optimal expanded query are classified into three types, namely totally relevant, moderately relevant, and marginally relevant. Besides, the comparison of the proposed work is carried out for different performance metrics like Mean‐Average Precision,F‐measure, Precision‐recall, and Precision rank are evaluated and analyzed by using TREC‐COVID, TREC Genomics 2007, and MEDLARs medical datasets for the proposed and some of the state‐of‐art works. For a total of 60 queries, the proposed model offers anF1‐Score of 0.964, 0.959, and 0.968 for the MEDLARS, TREC Genomics, and TREC COVID19 datasets, respectively. TheE1‐score and Mean Reciprocal Rate (MRR) of the proposed model is 0.8 and 0.9 when evaluated using the TREC COVID19 dataset. Performance analyses show that the proposed approach outperforms the other automatic keyword expansion approaches in the medical domain.
A win‐win way for corporate and stakeholders to achieve sustainable development: Corporate social responsibility value co‐creation scale development and validation
Authors: Sang Ye , Han Eunkyoung 
Published: December 2022

AbstractThe present study intends to develop and validate a multidimensional evaluation standard for customers' participation in corporate social responsibility (CSR) value co‐creation (VCC), which has grown exponentially since the start of the Internet commonweal platform era. A Delphi study was conducted with a group of 30 professionals and local community members. Initial items for measuring CSR VCC were derived from the Delphi study. These items were then used to devise a questionnaire that was ultimately administered to 844 customers. Exploratory and confirmatory factor analysis resulted in 28 items based on five factors: customer participation, customer response, corporate response, interaction, and sustainability. Both convergent validity and discriminant validity were verified between factors. Finally, structural equation modeling was used to verify the nomological validity of the scale. This evaluation scale is expected to provide a criterion that can help companies effectively manage CSR aspects of corporate‐customer VCC and help customers choose CSR campaigns they can trust.
Spatial models can improve the experimental design of field‐based transplant gardens by preventing bias due to neighborhood crowding
Authors: Zaiats Andrii , Requena‐Mullor Juan M. , Germino Matthew J. , Forbey Jennifer S. , Richardson Bryce A. , Caughlin T. Trevor 
Published: December 2022

AbstractField‐based transplant gardens, including common and reciprocal garden experiments, are a powerful tool for studying genetic variation and gene‐by‐environment interactions. These experiments assume that individuals within the garden represent independent replicates growing in a homogenous environment. Plant neighborhood interactions are pervasive across plant populations and could violate assumptions of transplant garden experiments. We demonstrate how spatially explicit models for plant–plant interactions can provide novel insights on genotypes' performance in field‐transplant garden designs. We used individual‐based models, based on data from a sagebrush (Artemisia spp.) common garden, to simulate the impact of spatial plant–plant interactions on between‐group differences in plant growth. We found that planting densities within the range of those used in many common gardens can bias experimental outcomes. Our results demonstrate that higher planting densities can lead to inflated group differences and may confound genotypes' competitive ability and genetically underpinned variation. Synthesis. We propose that spatially explicit models can help avoid biased results by informing the design and analysis of field‐based transplant garden experiments. Alternately, including neighborhood effects in post hoc analyses of transplant garden experiments is likely to provide novel insights into the roles of biotic factors and density dependence in genetic differentiation.