bluuebunny/crossref_metadata_2025_split huggingface dataset:
Task‐Similarity is a Crucial Factor for Few‐Shot Meta‐Learning of Structure‐Activity Relationships
Authors: Kötter Alex , Allenspach Stephan , Grebner Christoph , Matter Hans , Hiss Jan A. , Schneider Gisbert , Hessler Gerhard 
Published: April 2024

AbstractMachine learning models support computer‐aided molecular design and compound optimization. However, the initial phases of drug discovery often face a scarcity of training data for these models. Meta‐learning has emerged as a potentially promising strategy, harnessing the wealth of structure‐activity data available for known targets to facilitate efficient few‐shot model training for the specific target of interest. In this study, we assessed the effectiveness of two different meta‐learning methods, namely model‐agnostic meta‐learning (MAML) and adaptive deep kernel fitting (ADKF), specifically in the regression setting. We investigated how factors such as dataset size and the similarity of training tasks impact predictability. The results indicate that ADKF significantly outperformed both MAML and a single‐task baseline model on the inhibition data. However, the performance of ADKF varied across different test tasks. Our findings suggest that considerable enhancements in performance can be anticipated primarily when the task of interest is similar to the tasks incorporated in the meta‐learning process.
n‐Butane Isomerization over 0.5 Pt/HPA/MCM‐41 Catalyst: Optimization Study Using Central Composite Design
Authors: Firouzjaee Mahjoobeh Hajitabar , Taghizadeh Majid 
Published: April 2024

AbstractIn this research, 0.5 % platinum (Pt)/HPAs/MCM‐41 (Mobil Composition of Matter No. 41) bifunctional catalysts (with different weight percentages of phosphotungstic acid (HPW) and silicotungstic acid (HSiW)) were synthesized for use in the n‐butane isomerization. The synthesized catalysts were characterized by X‐ray diffraction, X‐ray fluorescence spectroscopy, Fourier transform infrared spectroscopy, scanning electron microscopy, Brunauer–Emmett–Teller, and ammonia temperature‐programmed desorption analyses. The best catalytic activity and highest initial isobutane yield at 250 °C, weight hourly space velocity of 0.15 h−1, and H2/nC4 molar ratio of 3:1 belonged to 0.5 %Pt/20 % HPW/MCM‐41 (41 %) and 0.5 % Pt/40 % HSiW/MCM‐41 (45 %) samples. Subsequently, the yield of isobutane over these catalysts was evaluated and optimized by a central composite experimental design. According to the quadratic model, the maximum isobutane yield under optimal operating conditions was 34.5 % and 41.36 %, respectively, for 0.5 % Pt/20 % HPW/MCM‐41 and 0.5 % Pt/40 % HSiW/MCM‐41 catalysts.
The Characterization of Multifaceted PREP1 Peptides Provides Insights into Correlations between Spectroscopic and Structural Properties of Amyloid‐like Assemblies
Authors: Monti Alessandra , Scognamiglio Pasqualina Liana , Ruvo Menotti , Vitagliano Luigi , Doti Nunzianna 
Published: April 2024

AbstractThe widespread ability of proteins and peptides to self‐assemble by forming cross‐β structure is one of the most significant discoveries in structural biology. Intriguingly, the cross‐β association of proteins/peptides may generate intricate supramolecular architectures with uncommon spectroscopic properties. We have recently characterized self‐assembled peptides extracted from the PREP1 protein that are endowed with interesting structural/spectroscopic properties. We here demonstrate that the green fluorescence emission of the peptide PREP1[117‐132] (λem ~520 nm), can be induced by excitation with UV radiation. The associated unusually large Stokes shift (Δλ ~150 nm) represents, to the best of our knowledge, the first evidence of an internal resonance energy transfer in amyloid‐like structures, where the blue emission of some assemblies becomes the excitation radiation for others. Moreover, the characterization of PREP1[117‐132] variants provides insights into the sequence/structure and structure/spectroscopic properties relationships. Our data suggests that the green fluorescence is plausibly associated with antiparallel β‐sheet states of the peptide whereas parallel β‐sheet assemblies are only endowed with blue fluorescence. Notably, the different PREP1[117‐132] variants also form assemblies characterized by distinct morphologies. Indeed, the parent peptide and single mutants form compact but structured aggregates whereas most of the double mutants exhibit elongated and highly extended fibers.
Simulation study of the electrothermal field in a chloride electrolysis cell with 16 electrode pairs
Authors: Liu Qian , Feng Taixi , Zhu Shigui , Lu Guimin 
Published: April 2024

AbstractThe spatial distribution of the electrothermal field within molten salt electrolytic cells significantly influences the efficiency of the electrolysis process, the quality of the end products, and the overall stability of the system. Enhancing the design of chloride electrolysis cells can lead to marked improvements in both process efficiency and system stability, thereby yielding increased economic benefits. This study introduces a design for a chloride electrolysis cell and examines the thermal budget under elevated electrical current intensities across 16 electrode pairs. It further analyzes the degree to which various parameters affect thermal equilibrium. The findings indicate that the electrolytic cell maintains a small thermal budget discrepancy at a current intensity of 124 kA and is less than 5%, with substantial heat dissipation observed at the surface of the top area of anode exposure and considerable energy consumption at both the anode and the electrolyte. Dimensionless treatment of the different parameterized simulation results has been conducted to develop a nondimensional equation, describing the thermal equilibrium conditions within the electrolytic cell. This foundational work paves the way for further investigations into the interactions between the electrothermal field and other physical fields, as well as for the optimization of the electrolytic cell's geometry and design.
Relationship between Thyroid Feedback Quantile‐based Index and cardiovascular diseases in a population with normal thyroid function: Evidence from the National Health and Nutrition Examination Survey 2007–2012
Authors: Li Hui , Liu Xue , Wang Xinhui , Yang Qingqing 
Published: April 2024

AbstractBackgroundPrevious study has demonstrated a link between TFQI, indicating the central sensitivity of thyroid hormones, and conditions like obesity, diabetes, and metabolic syndrome.HypothesisNevertheless, the potential relationship between TFQI and cardiovascular disease (CVD) in individuals with normal thyroid function has yet to be established.MethodsThe present research is a retrospective cohort investigation that included a total of 6297 individuals who had normal function of the thyroid and no history of thyroid disorders. These participants were selected from National Health and Nutrition Examination Survey data set, covering the years 2007–2012. The calculation of TFQI was performed depending on FT4 and TSH. Given the complex survey design and sample weights, we used multivariate linear regression models and stratified analysis to evaluate TFQI's correlation with CVD.ResultsSubjects with CVD had greater levels of TFQI than those with no CVD. After adjusting for other covariates, TFQI exhibited a positive association with CVD risk, and the OR was 1.706 (p = .005). In subgroup analyses that were stratified by sex and BMI, it was shown that female individuals who had CVD had greater levels of TFQI in comparison to female participants without CVD (p = .002). Furthermore, elevated levels of TFQI were consistently connected to a raised incidence of CVD in the BMI (>28 kg/m2) group after regulating for different covariates. Furthermore, correlation analysis showed an association between TFQI and metabolic biomarkers.ConclusionsThe levels of TFQI are strongly connected to the prevalence of CVD, indicating that energy metabolism may be related to the occurrence of CVD.
Pharmacogenomic study of gemcitabine efficacy in patients with metastatic pancreatic cancer: A multicenter, prospective, observational cohort study (GENESECT study)
Authors: Hatori Masahiro , Tsuji Daiki , Suzuki Kenichi , Yokokawa Takashi , Kawakami Kazuyoshi , Moriyama Ryo , Osada‐Tsuchiya Marika , Otake Aki , Nakao Masahiko , Yano Takuya , Arakawa Yuichiro , Matsuo Keisuke , Ohashi Yasukata , Sakata Yasuhiko , Kogure Yuki , Tamaki Shinya , Wada Atsushi , Taki Yusuke , Sasahira Naoki , Ishii Hiroshi , Yamaguchi Masakazu , Itoh Kunihiko 
Published: April 2024

AbstractBackgroundGenetic polymorphisms of molecules are known to cause individual differences in the therapeutic efficacy of anticancer drugs. However, to date, germline mutations (but not somatic mutations) for anticancer drugs have not been adequately studied. The objective of this study was to investigate the association between germline polymorphisms of gemcitabine metabolic and transporter genes with carbohydrate antigen 19‐9 (CA 19‐9) response (decrease ≥50% from the pretreatment level at 8 weeks) and overall survival (OS) in patients with metastatic pancreatic cancer who receive gemcitabine‐based chemotherapy.MethodsThis multicenter, prospective, observational study enrolled patients with metastatic pancreatic cancer patients who were receiving gemcitabine monotherapy or gemcitabine plus nanoparticle albumin‐bound paclitaxel combination chemotherapy. Thirteen polymorphisms that may be involved in gemcitabine responsiveness were genotyped, and univariate and multivariate logistic regression analyses were used to determine the association of these genotypes with CA 19‐9 response and OS. The significance level was set at 5%.ResultsIn total, 180 patients from 11 hospitals in Japan were registered, and 159 patients whose CA 19‐9 response could be assessed were included in the final analysis. Patients who had a CA 19‐9 response had significantly longer OS (372 vs. 241 days; p = .007). RRM1 2464A>G and RRM2 175T>G polymorphisms suggested a weak association with CA 19‐9 response and OS, but it was not statistically significant. COX‐2 −765G>C polymorphism did not significantly correlate with CA 19‐9 response but was significantly associated with OS (hazard ratio, 2.031; p = .019).ConclusionsGenetic polymorphisms from the pharmacokinetics of gemcitabine did not indicate a significant association with efficacy, but COX‐2 polymorphisms involved in tumor cell proliferation might affect OS.
Photocatalytic Transformation of Organics to Valuable Chemicals – Quo Vadis?
Authors: Adamowicz Wiktoria , Yaemsunthorn Kasidid , Kobielusz Marcin , Macyk Wojciech 
Published: April 2024

AbstractRecent development in photocatalysis is increasingly focused on transforming organic compounds toward producing fine chemicals. Simple, non‐selective oxidation reactions (degradation of pollutants) and very demanding solar‐to‐chemical energy conversion processes (production of solar fuels) face severe economic limitations influenced by still low efficiency and insufficient stability of the systems. Synthesis of fine chemicals, including reductive and oxidative selective transformations, as well as C−C and C−N coupling reactions, can utilise the power of photocatalysis. Herein, we present the recent progress in photocatalytic systems designed to synthesise fine chemicals. In particular, we discuss the factors influencing the efficiency and selectivity of the organic transformations, dividing them into intrinsic (related to individual properties of photocatalysts) and extrinsic (originating from the reaction environment). A rational design of the photocatalytic systems, based on a deep understanding of these factors, opens new perspectives for applied photocatalysis.
Renal B‐lymphoblastic lymphoma with hematuria as the first symptom diagnosed in urine cytology: A case report and literature review
Authors: Xu Hong , Yang Changwei , Wang Yingmei , Ma Shirong , Zhang Jing 
Published: April 2024

AbstractCytological examination of urine sediment is a helpful diagnostic tool for identifying renal involvement by hematological malignancies. We present the case of a 47‐year‐old man who was diagnosed with extranodal B‐lymphoblastic lymphomas after presenting with gross hematuria as his first symptom. The presence of lymphoma cells in the urine led to a diagnosis confirmed through an immunophenotypic study using cell block sections of urine centrifuge sediment and core needle biopsy histology of the right renal pelvis mass. This case highlights the usefulness of a urine cytological study in diagnosing lymphoma involvement in the genitourinary tract. Furthermore, this paper reviews relevant literature on diagnosing lymphoma involvement from urine sediment.
A review of natural products and small‐molecule therapeutics acting on central nervous system malignancies: Approaches for drug development, targeting pathways, clinical trials, and challenges
Authors: Pasdaran Ardalan , Grice Irwin Darren , Hamedi Azadeh 
Published: April 2024

AbstractIn 2021, the World Health Organization released the fifth edition of the central nervous system (CNS) tumor classification. This classification uses histopathology and molecular pathogenesis to group tumors into more biologically and molecularly defined entities. The prognosis of brain cancer, particularly malignant tumors, has remained poor worldwide, approximately 308,102 new cases of brain and other CNS tumors were diagnosed in the year 2020, with an estimated 251,329 deaths. The cost and time‐consuming nature of studies to find new anticancer agents makes it necessary to have well‐designed studies. In the present study, the pathways that can be targeted for drug development are discussed in detail. Some of the important cellular origins, signaling, and pathways involved in the efficacy of bioactive molecules against CNS tumorigenesis or progression, as well as prognosis and common approaches for treatment of different types of brain tumors, are reviewed. Moreover, different study tools, including cell lines, in vitro, in vivo, and clinical trial challenges, are discussed. In addition, in this article, natural products as one of the most important sources for finding new chemotherapeutics were reviewed and over 700 reported molecules with efficacy against CNS cancer cells are gathered and classified according to their structure. Based on the clinical trials that have been registered, very few of these natural or semi‐synthetic derivatives have been studied in humans. The review can help researchers understand the involved mechanisms and design new goal‐oriented studies for drug development against CNS malignancies.
Effects of predation risk on parasite–host interactions and wildlife diseases
Authors: Thieltges David W. , Johnson Pieter T. J. , van Leeuwen Anieke , Koprivnikar Janet 
Published: April 2024

AbstractLandscapes of fear can determine the dynamics of entire ecosystems. In response to perceived predation risk, prey can show physiological, behavioral, or morphological trait changes to avoid predation. This in turn can indirectly affect other species by modifying species interactions (e.g., altered feeding), with knock‐on effects, such as trophic cascades, on the wider ecosystem. While such indirect effects stemming from the fear of predation have received extensive attention for herbivore–plant and predator–prey interactions, much less is known about how they alter parasite–host interactions and wildlife diseases. In this synthesis, we present a conceptual framework for how predation risk—as perceived by organisms that serve as hosts—can affect parasite–host interactions, with implications for infectious disease dynamics. By basing our approach on recent conceptual advances with respect to predation risk effects, we aim to expand this general framework to include parasite–host interactions and diseases. We further identify pathways through which parasite–host interactions can be affected, for example, through altered parasite avoidance behavior or tolerance of hosts to infections, and discuss the wider relevance of predation risk for parasite and host populations, including heuristic projections to population‐level dynamics. Finally, we highlight the current unknowns, specifically the quantitative links from individual‐level processes to population dynamics and community structure, and emphasize approaches to address these knowledge gaps.
Multidisciplinary care of peripartum heart failure: A scientific statement of the Heart Failure Association of the ESC
Authors: Rakisheva Amina , Sliwa Karen , Bauersachs Johann , Van Linthout Sophie , Chopra Vijay K. , Bayes‐Genis Antoni , Fruzzetti Franca , Cannatà Antonio , Deniau Benjamin , Mebazaa Alexandre , Savarese Gianluigi , Ray Robin , Vitale Cristiana , Metra Marco , Rosano Giuseppe M.C. 
Published: April 2024

AbstractHeart failure is the most common cardiovascular complication during pregnancy and the postpartum period. It is associated with increased risk of maternal morbidity and mortality as well as potentially life‐threatening foetal pathology. Management of heart failure in pregnancy requires expert knowledge of cardiovascular disease as well as obstetrics which underscores the importance of multidisciplinary cardio‐obstetrics teams in order to optimize diagnosis, treatment and outcome. This includes counselling of women at risk before and during the course of pregnancy in order to strengthen the relationship between medical specialists and patients, as well as to allow patient‐centred delivery of care and improve quality of life.
Phosphine‐substituted N‐coordinated Stannylene: Efficient Catalyst in Ketone Hydroboration
Authors: Moždiak Ondřej , Růžičková Zdeňka , Erben Milan , Dostál Libor , Jambor Roman 
Published: April 2024

AbstractP‐substituted stannylene (Ph2PCH2)(L)Sn containing N,C,N‐pincer ligand (L=[2,6‐(Me2NCH2)2C6H3]) was prepared. The complex was further oxidised to prepare P‐substituted organotin (IV) compounds (Ph2PCH2)(L)SnX2. Finally, P(S)‐substituted N‐coordinated stannylene [(Ph2P(S)CH2](L)Sn containing P atom in the oxidation state +V was also prepared. All these P‐substituted organotins were tested as catalysts for the hydroboration of ketones to see the effect of oxidation numbers of Sn/P atoms. Stannylene (Ph2PCH2)(L)Sn showed remarkable conversions with TOF about 1800 h−1 and is suitable for the reduction of several ketones. The mechanistic studies are also discussed.
Novel organic‐inorganic nanohybrid (Pd‐GO) nanocomposite: Sonochemical synthesis, characterization, and gas storage
Authors: Salih Ban D. , Dadoosh Safaa A. , Sehgal Shankar , Alheety Mustafa A. 
Published: April 2024

AbstractIn this study, nanostructures palladium was synthesized using an ultrasonic wave which is innovative, expeditious, and ecologically benign protocol. In the procedure, ultrasonic probe with 150 W was applied to an aqueous solution of Na2PdCl4 containing sodium citrate for 1 h at room temperature. The as‐prepared palladium nanoparticles were characterized through deployment of XRD, TEM, EDX, and UV‐Vis techniques. Moreover, the study extends to take the benefits from palladium nanoparticles to produce a novel carbon‐based composite using graphene oxide (Pd‐GO) which was characterized by XRD, TEM, EDX, and UV‐Vis. The organic‐inorganic nanohybrid (Pd‐GO) was then applied in a systematic investigation aimed at assessing its ability to enhance the hydrogen storage properties of GO as nano‐palladium was incorporated at a ratio of 1 Pd: 100 GO, yielding a significant enhancement (48%) in the storage capabilities of pure GO.
Chemical composition and discrimination with volatile profiles of Yongchuan Xiuya green tea with different baking treatments
Authors: Luo Hongyu , Wang Yi , Chang Rui , Chen Shanmin , Wang Tinghua , Wu Quan , Zhong Yingfu 
Published: April 2024

AbstractThis study aimed to explore the effects of different baking treatments on the quality of Yongchuan Xiuya (YCXY) green tea. It was found that a long time baking at low temperature was beneficial to keep green colour, faint scent, mellow and fresh taste quality, whereas baking under high temperature was adverse to the quality. Baking treatments slightly regulated (−)‐epigallocatechin, (−)‐epicatechin, (−)‐gallocatechin gallate, total chlorophyll and carotenoid. As the baking temperature rose, the content of tea polyphenols, gallic acid, catechins, caffeine, soluble sugar and polyphenols/amino acids ratio obviously decreased. A total of 40 kinds of volatiles were detected in these six tea samples. A model for aroma type discrimination was successfully established based on partial least squares‐discriminant analysis (PLS‐DA). Ten kinds of volatile substances were the key characteristic markers for the faint scent, chestnut aroma and high‐fired aroma types of YCXY green tea. 1‐hexanol, hotrienol and dimethyl sulfide were furtherly used to discriminant aroma type based on Fisher discriminant analysis (FDA).
Follow‐up for human papillomavirus‐related oropharynx cancer concentrated on unequal symptom change (FOCUS): Prospective patient‐reported outcome collection
Authors: Edwards Donna M. , Gharzai Laila A. , Wang Weilin , Mayo Charles , Suresh Krithika , Schipper Matthew , Evans Joseph R. , Malloy Kelly , Chinn Steven B. , Prince Mark , Spector Matthew , Shuman Andrew , Stucken Chaz , Swiecicki Paul L. , Worden Francis , Jarema Jennifer , Henderson Caitlin , Kovach Amanda , Brenner Chad , Shah Jennifer L. , Mierzwa Michelle L. , Casper Keith 
Published: April 2024

AbstractBackgroundPost‐treatment surveillance recommendations for oropharyngeal cancer do not vary with p16 status despite the differences in outcomes. The optimal algorithm personalizing follow‐up for these patients remains undefined. Here, we evaluate the feasibility and utility of incorporating electronic patient‐reported outcomes (ePROs) and circulating tumor DNA (ctDNA) into routine surveillance for patients treated for p16+ oropharynx cancer.MethodsA prospective registry was developed in which ePROs and ctDNA were incorporated into routine surveillance among patients with oropharynx cancer. ePROs were emailed monthly for 1 year and blood HPV ctDNA testing was performed every 3–6 months. The primary objective was to assess patient compliance with ePRO‐based surveillance with adequate compliance defined as ≥85% of patients completing monthly ePROs. Sensitivity, specificity, and positive/negative predictive values to detect recurrence were calculated for ePROs, HPV ctDNA, or the combination.ResultsOf 122 patients who initially expressed interest, 76 completed the electronic consent process and 44/76 (58%) were compliant with monthly surveys over 1 year; thus adequate compliance was not achieved. Technical difficulties associated with ePRO receipt through email largely limited participation. Provider feedback was significantly associated with heightened ePRO compliance. One hundred and six patients had ctDNA testing with a mean number of three tests per patient. Sensitivity to detect recurrence was 75% for the combination of ePROs and ctDNA.ConclusionDespite lower than anticipated compliance with ePROs, our findings show promise for incorporation of HPV ctDNA into surveillance paradigms for HPV‐related oropharynx cancer with suggestions of methods to optimize ePRO formats for personalized surveillance.