bluuebunny/crossref_metadata_2025_split huggingface dataset:
Transition Metal Based Spin‐Tuned Charge Transfer in Single‐Molecule Junctions
Authors: Cui Xingyuan , Shang Yiting , Li Jingtai , Xing Yalin , Fang Jiuhong , Qu Fayu , Liu Xunshan , Liu Wei , Wang Lin 
Published: December 2024

AbstractInvestigating the correlation between metal coordination and molecular conductivity in single‐molecule systems is essential for advancing our knowledge of molecular electronics, particularly in the realm of spintronics. In the present study, we developed two complex wires utilizing the bipyridine ligand and two transition metal ions, Co2+ and Zn2+, aiming to study the impact of different spin characters on single‐molecule charge transport properties. Single‐molecule conductance was investigated using scanning tunnelling microscope breaking junctions (STM‐BJ) technique and the underlying mechanism was analysed by density functional theory (DFT) calculations. We demonstrated that the conductance predominantly increases after inserting Zn2+, indicating a conducting channel has been constructed. In contrast, the conductance of the analogue coordinated with Co2+ does not change significantly, this can be explained by distinct disparities between spin‐up and spin‐down channels, in which destructive quantum interference in spin‐down state counteracts the enhancement of molecular conductance. Our study establishes the groundwork for a systematic approach to the design, fabrication, and implementation of single‐complex conductance explorations.
Design, Synthesis and Biological Evaluation of Ethyl 5‐(1‐benzyl‐1H‐indol‐5‐yl) Isoxazole‐3‐Carboxylates as Antimycobacterial Agents
Authors: Bandela Rani , Sahoo Santosh Kumar , Mukhopadhyay Atri , Imran Mohmmad , Singampalli Anuradha , Maddipatla Sarvan , Bellapukonda Sri Mounika , Panchal Devdhar , Nanduri Srinivas , Dasgupta Arunava , Chopra Sidharth , Yaddanapudi Venkata Madhavi 
Published: December 2024

AbstractThe continued prevalence of drug‐resistant Mycobacterium tuberculosis (Mtb) strains, particularly against first‐line antitubercular (anti‐TB) drugs, presents an impending public health threat that necessitates the exploration and development of New Chemical Entities (NCEs). In search of new anti‐TB leads, a library of ethyl 5‐(1‐benzyl‐1H‐indol‐5‐yl) isoxazole‐3‐carboxylates were generated through a strategy of scaffold hopping from the proven isoxazole‐3‐carboxylate‐based anti‐TB pharmacophore. We evaluated their antibacterial potential against a panel of pathogenic bacteria and Mtb H37Rv strains. The majority of the compounds exhibited notable in vitro efficacy against the H37Rv strains (MIC 0.25 to 16 μg/mL) and were not cytotoxic with a Selectivity Index (SI) >10. Compound 5e (3,4‐dichlorobenzyl substituent) was found to be optimally active in the lot (MIC 0.25 μg/mL) and SI >200. It also displayed equipotent activity against drug‐resistant Mtb (DR‐Mtb) strains. In addition, it demonstrated concentration‐dependent bactericidal activity in a time‐kill kinetic assay similar to first‐line anti‐TB drugs besides exhibiting synergistic activity with Streptomycin. Moreover, it complies with the drug‐likeness characteristic, making it a promising candidate for further exploration as a probable anti‐TB lead.
An Echo Pressure Model Based on Mutil‐Gaussian Beam Theory for Measuring the Liquid Level in Special Field
Authors: Zhang Bin , Wei Yuejuan , Zang Shuqui , Li Qing , Qiang Yan 
Published: December 2024

ABSTRACTIn aviation, petroleum and chemical industries and other special areas of production, since the liquid in containers mostly are flammable, explosive, volatile, and corrosive mixtures, the accurate measurement of the liquid level is essential to the real‐time control and production process. In this study, an approximation algorithm based on echo pressure model for measuring the liquid level in special field is proposed in this paper. According to the model, a complete lateral incident ultrasonic measurement system is constructed for the inductive liquid level detection technology in special applications, an algorithm model of the echo pressure is established, which provides the determination of the liquid level relying on the characteristic curve of the echo pressure. The model in this study converts complex interaction problems of sound fields into the echo pressure calculation, which quickly determines performance parameters of sound fields, and a virtual reflection method is used to calculate the sound pressure of the receiving transducer in different states, which reduces computational complexity, finally, through the simulation and experiment, the algorithm is validated. The results are consistent with expectations, and the algorithm can be further applied in practice.
Design of Neko—A Scalable High‐Fidelity Simulation Framework With Extensive Accelerator Support
Authors: Jansson Niclas , Karp Martin , Wahlgren Jacob , Markidis Stefano , Schlatter Philipp 
Published: December 2024

ABSTRACTRecent trends and advancements in including more diverse and heterogeneous hardware in High‐Performance Computing (HPC) are challenging scientific software developers in their pursuit of efficient numerical methods with sustained performance across a diverse set of platforms. As a result, researchers are today forced to re‐factor their codes to leverage these powerful new heterogeneous systems. We present our design considerations of Neko—a portable framework for high‐fidelity spectral element flow simulations. Unlike prior works, Neko adopts a modern object‐oriented Fortran 2008 approach, allowing multi‐tier abstractions of the solver stack and facilitating various hardware backends ranging from general‐purpose processors, accelerators down to exotic vector processors and Field‐Programmable Gate Arrays (FPGAs). Focusing on the performance and portability of Neko, we describe the framework's device abstraction layer managing device memory, data transfer and kernel launches from Fortran, allowing for a solver written in a hardware‐neutral yet performant way. Accelerator‐specific optimizations are also discussed, with auto‐tuning of key kernels and various communication strategies using device‐aware MPI. Finally, we present performance measurements on a wide range of computing platforms, including the EuroHPC pre‐exascale system LUMI, where Neko achieves excellent parallel efficiency for a large direct numerical simulation (DNS) of turbulent fluid flow using up to 80% of the entire LUMI supercomputer.
Applications of Single‐Cell Sequencing in Airway Inflammatory Diseases: Progress and Perspectives
Authors: Liu Huifang , Yin Jiali , Yang Yujuan , Xu Xinjun , Yu Jingyi , Luo Xianghuang , Zhang Yu , Song Xicheng 
Published: December 2024

ABSTRACTAirway inflammatory diseases include allergic rhinitis (AR), chronic rhinosinusitis (CRS), bronchial asthma (BA), chronic obstructive pulmonary disease (COPD) and idiopathic pulmonary fibrosis (IPF). Single‐cell sequencing (SCS), as a powerful tool for revealing cellular and molecular landscapes at single‐cell resolution, which has revealed many of the intrinsic biological features and dynamics of airway inflammation, viral infections and other pathologies, as well as constructing immune landscapes of health and disease states. We reviewed the literature focusing on the past several years have focused on using SCS technology increased our understanding of the airway immune cell landscape of airway diseases, including CRS, AR, BA, COPD, IPF, as well as the landscape of airway immune cells in healthy and pathological conditions. We also have elucidated the role of a subset of T cells, myeloid cell, basophils and mast cells in airway diseases revealed by SCS. Meanwhile we also highlighted the use of SCS to explore the potential mechanisms of immune cell interactions.
Nutritional Advantages of Walnut (Juglans regia L.) for Cardiovascular Diseases: A Comprehensive Review
Authors: Rashki Mostafa , Ghasemzadeh Rahbardar Mahboobeh , Boskabady Mohammad Hossein 
Published: December 2024

ABSTRACTCardiovascular diseases (CVDs) remain one of the leading causes of morbidity and mortality worldwide. In recent years, the potential role of dietary interventions in preventing and managing CVDs has gained significant attention. Among these dietary components, walnuts (Juglans regia L.) have emerged as a promising candidate due to their unique nutrient profile and potential cardiovascular benefits. This review aims to provide a comprehensive analysis of the existing literature on the role of walnuts in cardiovascular health. Using databases from Scopus, Google Scholar, and PubMed, the most relevant in vitro, in vivo, and clinical trial research has been collected from the time of inception until 2024. Several studies have shown that walnut consumption has a positive effect on a variety of cardiovascular risk factors. Walnut bioactive ingredients, including omega‐3 fatty acids, antioxidants, fiber, and polyphenols, have been demonstrated to improve lipid profiles, blood pressure, endothelial function, inflammation, oxidative stress, and thrombosis. These processes all contribute to the possible cardioprotective properties of walnuts. Epidemiological and clinical research indicates that daily walnut consumption can reduce the risk of CVDs like coronary heart disease and stroke. Walnuts may aid in managing CVDs through mechanisms such as enhancing lipid profiles, reducing inflammation, and improving overall cardiovascular function. This review highlights the potential role of walnuts as a dietary strategy for the prevention and management of CVDs. Further understanding of the mechanisms and long‐term effects of walnut consumption is crucial for optimizing their therapeutic potential and integrating them into clinical practice. Future research should focus on elucidating specific dose–response relationships and exploring the synergistic effects of walnuts in combination with other dietary and lifestyle interventions.
Extremophilic Microorganisms as a Source of Emerging Enzymes for the Food Industry: A Review
Authors: Ashaolu Tolulope Joshua , Malik Tanu , Soni Rakhi , Prieto Miguel A. , Jafari Seid Mahdi 
Published: December 2024

ABSTRACTModern‐day consumers are interested in highly nutritious and safe foods with corresponding organoleptic qualities. Such foods are increasingly subjected to various processing techniques which include the use of enzymes. These enzymes like amylases, lipases, proteases, xylanases, laccases, pullulanase, chitinases, pectinases, esterases, isomerases, and dehydrogenases could be derived from extremophilic organisms such as thermophiles, psychrophiles, acidophiles, alkaliphiles, and halophiles. As these organisms can grow under severe environmental conditions, they can produce functional enzymes (extremozymes) used in producing safe foods (such as gluten‐free, lactose‐free, lower acrylamide, or lower trans‐fat products). The extremozymes also enhance nutrient bioavailability and bioaccessibility (e.g., predigested nourishments like baby formulae), and improve nourishment functionalities such as surface, sensory, and bioactive properties. Therefore, exploring alternative sources of enzymes for better compatibility and long‐term adaptability in the processing stages is a promising approach for obtaining novel food products. This review will establish novel discovery methods of extremozymes from psychrophiles, thermophiles, acidophiles, alkaliphiles, and halophiles, the enzymes' types, mechanisms of action, and their food applications. It will also contribute to their commercial relevance and the furtherance of their discovery.
Change in transverse relaxation rates (R2) and change in cognition for older African Americans
Authors: Lamar Melissa , Arfanakis Konstantinos , Capuano Ana W. , Zhang Shengwei , Fleischman Debra A. , Han S. Duke , Poole Victoria N. , Leurgans Sue E. , Bennett David A. , Barnes Lisa L. 
Published: December 2024

AbstractDespite transverse relaxation rate (R2) being one of the fundamental contrasts in MRI, most investigations of brain R2 and cognition have been cross‐sectional and conducted in predominantly non‐Latino White adults. We investigated the profile of R2 as related to cognition in 212 older African Americans (~75 years of age) with longitudinal 3T MRI scans and cognitive test data to determine how changes in R2 are associated with changes in cognition. For each participant, the slopes of global cognitive and five cognitive domain scores were each separately combined with voxel‐specific slopes of R2 in whole brain voxelwise analyses. Participants with less negative rates of R2 change within left basal ganglia and centrum semiovale, bilateral hippocampal complex and temporal gyri, parietooccipital white matter, as well as posterior cingulate displayed less negative slopes in global cognition. Similar associations were seen for regional R2 change and episodic memory (most robustly within bilateral hippocampi) as well as semantic memory (left greater than right hemisphere involvement). Results suggest a relatively wide distribution of regional associations between rates of changes in R2 and changes in global cognition for older African Americans; a profile that became more regionally specific when considering individual cognitive domains. Relative preservation of tissue integrity across grey and white matter, and in key regions associated with specific cognitive domains, is associated with slower cognitive decline for older African Americans. These results may lay the foundation for more directed work to support healthy brain aging in older African Americans.
Using Patient‐Reported Outcomes in Two Program Examples Measuring Health Status in Primary Care: An Observational Study
Authors: Soprovich Allison L. , Short Hilary , Ali Al‐Bakir , Brower Krista , Ohinmaa Arto , Johnson Jeffrey A. 
Published: December 2024

ABSTRACTBackground and AimsPatient‐reported outcome measures (PROMs) are increasingly used in primary care practices; however, the broad characteristics of this population pose unique challenges. Generic PROMs (e.g., EQ‐5D‐5L) measure general health status from the patient's perspective, contributing towards a comprehensive evaluation of health programming. This study describes the integration of the EQ‐5D‐5L within program evaluation in primary care in Alberta, Canada, using two program examples.MethodsA retrospective, longitudinal, observational design was used. The Edmonton O‐day'min Primary Care Network (EOPCN) routinely collects the EQ‐5D‐5L in their exercise and active living and nutrition programs. Data collected between January 1, 2021 and March 31, 2022 was analyzed descriptively, by dimension, index, and visual analog scale (VAS) scores. Minimally important differences were used to interpret index (0.04) and VAS scores (7.0) and the Pareto Classification of Health Change was applied to the dimensions. Effect size of change in index and VAS scores and population comparisons were examined.ResultsIn the exercise and active living program (n = 301), 72% were female with a mean age of 57 (±16) years, and 90.2% reported any problems (levels 2–5) in pain/discomfort. The mean index and VAS scores were 0.74 (±0.18) and 66.5 (±18.9), respectively. Among those with repeated measurement (n = 112), the greatest improvement was in usual activities (17%); the greatest deterioration was in pain/discomfort (25%). In the nutrition program (n = 573), 71% were female with a mean age of 50 (±17) years, and 75.9% reported any problems in pain/discomfort. The mean index and VAS scores were 0.77 (±0.19) and 70.1 (±15.6), respectively. Among those with repeated measurement (n = 212), the greatest improvement was in anxiety/depression (16%); the greatest deterioration was in pain/discomfort (26%). In both, health status was lower than the general Alberta population norms. No baseline characteristics were found to be statistically significant.ConclusionThese results inform future programming, to help patient needs.
Assessing Glioblastoma Treatment Response Using Machine Learning Approach Based on Magnetic Resonance Images Radiomics: An Exploratory Study
Authors: Sadeghinasab Amirreza , Fatahiasl Jafar , Tahmasbi Marziyeh , Razmjoo Sasan , Yousefipour Mohammad 
Published: December 2024

ABSTRACTBackground and ObjectivesAssessing treatment response in glioblastoma multiforme (GBM) tumors necessitates developing more objective and quantitative approaches. A machine learning‐based approach is presented in this exploratory study for GBM patients' treatment response assessment based on radiomics extracted from magnetic resonance (MR) images.MethodsMR images from 77 GBM patients were acquired at two post‐surgery stages and preprocessed. From these images, 107 radiomics were extracted from the segmented tumoral cavities. The most informative features for training machine learning (ML) classifiers were identified using the Spearman correlation analysis of features retained by the forward sequential and LASSO algorithms. Applied machine learning models included support vector machine (SVM), random forest (RF), K‐nearest neighbors (KNN), AdaBoost, categorical boosting (CatBoost), light gradient boosting machine (LightGBM), extreme gradient boosting (XGBoost), Naïve Bayes (NB) and logistic regression (LR). Ten‐fold cross‐validation was used to validate the models. Statistical analysis was conducted using SPSS version 27; p‐value < 0.05 was considered significant.ResultsThe Naïve Bayes classifier demonstrated the highest performance among the trained models, achieving an AUC (area under the receiver operating characteristic curve) of 0.86 ± 0.13 when trained on the seven features selected by the forward sequential algorithm and an AUC of 0.84 ± 0.14 when trained using the five features chosen by the LASSO algorithm. The second‐best performance was observed with the KNN classifier, which achieved an AUC of 0.80 ± 0.17 when trained on the features selected by the forward sequential algorithm.ConclusionFindings demonstrated that MRI‐based radiomics could be used as distinctive features to train ML models for GBM patients' treatment response assessment. Trained ML classifiers based on these features serve as aiding tools to expedite the quantitative assessment of GBM patients' treatment response besides qualitative evaluations.
Clinical outcomes by baseline metastases in patients with renal cell carcinoma treated with lenvatinib plus pembrolizumab versus sunitinib: Post hoc analysis of the CLEAR trial
Authors: Grünwald Viktor , McKay Rana R. , Buchler Tomas , Eto Masatoshi , Park Se Hoon , Takagi Toshio , Zanetta Sylvie , Keizman Daniel , Suárez Cristina , Négrier Sylvie , Lee Jae Lyun , Santini Daniele , Bedke Jens , Staehler Michael , Kollmannsberger Christian , Choueiri Toni K. , Motzer Robert J. , Burgents Joseph E. , Xie Ran , Okpara Chinyere E. , Powles Thomas 
Published: December 2024

AbstractLenvatinib plus pembrolizumab significantly improved efficacy versus sunitinib in treatment of advanced renal cell carcinoma (aRCC) in the phase 3 CLEAR study. We report results of an exploratory post hoc analysis of tumor response data based on baseline metastatic characteristics of patients who received lenvatinib plus pembrolizumab versus sunitinib, at the final overall survival analysis time point of CLEAR (cutoff: July 31, 2022). Treatment‐naïve adults with aRCC were randomized to: lenvatinib (20 mg PO QD in 21‐day cycles) plus pembrolizumab (n = 355; 200 mg IV Q3W); lenvatinib plus everolimus (not reported here); or sunitinib (n = 357; 50 mg PO QD; 4 weeks on/2 weeks off). The most common (lenvatinib plus pembrolizumab; sunitinib, respectively) metastatic site was lung (71.0%; 63.9%), followed by lymph node (45.6%; 43.7%), bone (22.5%; 24.9%), and liver (17.7%; 19.6%). Across treatment arms, ≥65% had two or more metastatic organs/sites involved, >80% of patients had nontarget lesions, and ~45% had baseline sums of diameters of target lesions ≥60 mm. Lenvatinib plus pembrolizumab demonstrated greater progression‐free survival, objective response rate, and duration of response versus sunitinib across evaluable subgroups regardless of site or size of baseline metastasis or number of metastatic sites at baseline. Overall survival generally trended to favor lenvatinib plus pembrolizumab versus sunitinib; and tumor shrinkage was greater across sites (lung, lymph node, liver, and bone) for patients in the lenvatinib‐plus‐pembrolizumab arm versus the sunitinib arm. These results further support lenvatinib plus pembrolizumab as a standard‐of‐care in patients with aRCC regardless of site or size of baseline metastasis or the number of metastatic sites.
Comprehensive characterization of MCL‐1 in patients with colorectal cancer: Expression, molecular profiles, and outcomes
Authors: Mittal Pooja , Battaglin Francesca , Baca Yasmine , Xiu Joanne , Farrell Alex , Soni Shivani , Lo Jae Ho , Torres‐Gonzalez Lesly , Algaze Sandra , Jayachandran Priya , Ashouri Karam , Wong Alexandra , Zhang Wu , Yu Jian , Zhang Lin , Weinberg Benjamin A. , Lou Emil , Shields Anthony F. , Goldberg Richard M. , Marshall John L. , Goel Sanjay , Singh Indrakant K. , Lenz Heinz‐Josef 
Published: December 2024

AbstractMyeloid cell leukemia 1 (MCL‐1) is a member of the B‐cell lymphoma 2 protein family and has anti‐apoptotic functions. Deregulation of MCL‐1 has been reported in several cancers, including lung and breast cancer. In the present study, the association of MCL‐1 expression with molecular features in colorectal cancer (CRC) has been highlighted. CRC samples from Caris Life Sciences (Phoenix, AZ) were analyzed using NextGen DNA sequencing, whole transcriptome sequencing, whole exome sequencing, and immunohistochemistry (IHC); and stratified based on MCL‐1 expression as top quartile MCL‐1high (Q4) and bottom quartile MCL‐1low (Q1). Immune cell infiltration (CI) in the tumor microenvironment (TME) was measured using RNA deconvolution analysis (QuanTIseq). MCL‐1high tumors were associated with an increased rate of programmed death ligand 1 IHC, higher T cell‐inflamed signature, interferon score, microsatellite instability‐high and tumor mutational burden‐high status. MCL‐1high was associated with higher mutation rates of BCOR, TP53, KMT2D, ASXL1, KDM6A, ATM, MSH6, SPEN, KRAS, STK11, GNAS, RNF43, and lower mutation rates of CDKN1B, NRAS, and APC, and copy number amplifications in several genes. MCL‐1high TME had higher CI of M1 and M2 macrophages, B cells, natural killer cells, neutrophils, and T‐regulatory cells infiltration, and lower CI of myeloid dendritic cells. Higher MCL‐1 expression is significantly associated with favorable clinical outcomes in CRC cohorts. Our data showed a strong correlation between MCL‐1 and distinct immune biomarkers and TME CI in CRC. Our findings suggest MCL‐1 is a potential modulator of antitumor immunity, TME, and biomarker in CRC.