bluuebunny/crossref_metadata_2025_split huggingface dataset:
Promiscuity Guided Evolution of Decarboxylative Aldolases for Synthesis of Tertiary γ‐Hydroxy Amino Acids
Authors: Campbell Meghan E. , Ohler Amanda R. , McGill Matthew J. , Buller Andrew R. 
Published: January 2025

AbstractMany applications of enzymes benefit from activity on structurally diverse substrates. Here, we sought to engineer the decarboxylative aldolase UstD to perform a challenging C−C bond forming reaction with ketone electrophiles. The parent enzyme had only low levels of activity, portending multiple rounds of directed evolution and a possibility that mutations may inadvertently increase the specificity of the enzyme for a single model screening substrate. We show how to intentionally guide UstD towards generality through multi‐generational directed evolution using substrate‐multiplexed screening (SUMS). Mutations outside of the active site that impact catalytic function were immediately revealed by shifts in promiscuity, even when the overall activity was lower. By re‐targeting these distal residues that couple to the active site with saturation mutagenesis, broadly activating mutations were readily identified. When analyzing active site mutants, SUMS identified both specialist enzymes that would have more limited utility as well as generalist enzymes with complementary activity on diverse substrates. These new UstD enzymes catalyze convergent synthesis of non‐canonical amino acids bearing tertiary alcohol side chains. This methodology is easy to implement and enables the rapid and effective evolution of enzymes to catalyze desirable new functions.
Structural Isomerism of {Ag14}10+ Nanocluster Encapsulated by Bowl‐like Polyoxometalates
Authors: Chi Manzhou , Wei Jianyu , Zhao Zichen , Liu Xiaoyi , Sun Wanting , Feng Yeqin , Lv Hongjin , Yang Guo‐Yu 
Published: January 2025

AbstractThe structural isomerism of atomically precise nanoclusters provides a preeminent theoretical model to investigate the structure−property relationships. Herein, we synthesized three bowl‐like polyoxometalate (POM)‐encapsulated Ag nanoclusters (denoted as {Ag14(Sb3W30)2}‐1, {Ag14(Sb3W30)2}‐1 a, and {Ag14(Sb3W30)2}‐2) via a facile one‐pot solvothermal approach. Among them, for the first time, an unprecedented isomeric {Ag14}10+ nanoclusters are obtained in polyoxoanions {Ag14(Sb3W30)2}‐1 and {Ag14(Sb3W30)2}‐2, which should be probably induced by the different distribution of coordinating O atoms in two isomeric bowl‐like {Sb3W30} ligands. Clusters {Ag14(Sb3W30)2}‐1 and {Ag14(Sb3W30)2}‐2 exhibit distinct electronic structures and physicochemical properties due to the different geometric structures of the {Ag14}10+ nanoclusters, but both clusters can effectively catalyze the visible‐light‐driven hydrogen evolution with over 22,000 turnovers (TONs) after 6‐hour photocatalysis.
Helical Quintulene: Synthesis, Chirality, and Supramolecular Assembly
Authors: Huang Ling‐Xi , Pan Hong‐Rui , Xing Jiang‐Feng , Zhao Xin‐Jing , Li Ze‐Jia , Xie Rong‐Jie , Geng Yu‐Huan , Deng Qing‐Song , Tan Yuan‐Zhi 
Published: January 2025

AbstractQuintulene is a quintuply symmetrical cycloarene with a positively curved molecular geometry. First described by Staab and Sauer in 1984, its successful synthesis was not achieved until 2020. Due to the challenges posed by its positive curvature, structural extensions of quintulene have been studied rarely. In this work, we report the synthesis of a chiral quintulene (1) featuring five [5]helicene units at its rim constructed through the introduction of steric hindrance. Single‐crystal X‐ray diffraction analysis confirmed the structure of 1 that showcases a unique chirality combining helicity and rotational symmetry. The enantiomers of 1 were separated and their chiroptical properties were examined, revealing the dissymmetric absorption and luminescence. Additionally, the bowl shape facilitates supramolecular assembly between 1 and fullerenes, with a binding constant to C60 10‐fold higher than to C70. This work expands the structural diversity of quintulene and bridges the structures of cycloarenes and multi‐helicenes, paving the way for the structural design of chiral cycloarenes.
Multifunctionality of Single‐Atom‐Thick 2D Magnetic Atoms in Nanolaminated M2AX: Toward Permanent Magnets and Topological Properties
Authors: Shen Chen , Li Fu , Zhang Yixuan , Xie Ruiwen , Samathrakis Ilias , Han Bing , Zhang Hongbin 
Published: January 2025

AbstractM(n + 1)AXn (MAX) phases' nanolaminated ternary carbides or nitrides possess a unique crystal structure in which single‐atom‐thick A sublayers are interleaved by alternative stacking of an M(n + 1)Xn sublayer; these materials have been investigated as promising functional materials for industrial applications because of their laminated structure, as well as their metallic and ceramic properties. Based on high‐throughput density functional theory calculations, the stabilities and magnetic properties of M2AX phases with A as magnetic elements (A = V, Cr, Mn, Fe, Co, and Ni) are investigated, aiming for designing new multifunctional magnets. The thermodynamical stabilities and the relative stability trend are first evaluated, resulting in 139 unreported metastable compounds, 39 of which are carbon‐based M2AX compounds. After this, the mechanical stability and properties of metastable phases are analyzed. To determine the magnetic ground states of the newly predicted compounds, the magnetic exchange coupling parameters are further calculated, with the critical magnetic transition temperature evaluated based on the mean‐field theory. Particularly, several compounds such as Be2FeN, Be2CoN, and Fe2FeN show high Curie temperature over 1000 K. Subsequently, the absolute value of magneto‐crystalline anisotropy energy (MAE) is calculated, and 20 compounds are found with a uniaxial anisotropy greater than 0.4 MJ m−3, which are potential gap magnets. Finally, the transport properties of the predicted ferromagnetic (FM) M2AX compounds are evaluated. Notably, Y2FeN possesses an anomalous Hall conductivity (AHC) and anomalous Nernst conductivity (ANC) (at 300 K) of around –1158 S cm−1 and –4.59 A mK−1. Particularly, when considering carbon doping in Ta2FeN, the AHC and ANC are significantly enhanced, which also offers an effective tuning strategy for spintronics applications.
Synthesis and biological investigation of peptidomimetic SARS‐CoV‐2 main protease inhibitors bearing quinoline‐based heterocycles at P3
Authors: Rossi Sara , Deidda Graziano , Fiaschi Lia , Ibba Roberta , Pieroni Mariachiara , Dichiara Maria , Carullo Gabriele , Butini Stefania , Ramunno Anna , Brogi Simone , Lolicato Marco , Arrigoni Cristina , Cabella Noemi , Bavagnoli Laura , Maga Giovanni , Varasi Ilenia , Biba Camilla , Vicenti Ilaria , Gemma Sandra , Crespan Emmanuele , Zazzi Maurizio , Campiani Giuseppe 
Published: January 2025

AbstractIn the last few years, severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has been the cause of a worldwide pandemic, highlighting the need for novel antiviral agents. The main protease (Mpro) of SARS‐CoV‐2 was immediately identified as a crucial enzyme for viral replication and has been validated as a drug target. Here, we present the design and synthesis of peptidomimetic Mpro covalent inhibitors characterized by quinoline‐based P3 moieties. Structure–activity relationships (SARs) were also investigated at P1 and P2, as well as for different warheads. The binding modes of the designed inhibitors were assessed using X‐ray crystallographic and molecular docking studies. The identified Mpro inhibitors were tested for their antiviral activities in cell‐based assays, and the results were encouraging. The SAR studies presented here can contribute to the future design of improved inhibitors by addressing some of the current or prospective issues regarding Mpro inhibitors currently used in therapy.
White Fluorescent Carbon Dots for Specific Fe3+ Detection and Imaging Applications
Authors: Lin Yefeng , Qian Yong , Zhang Xiaoxiao , Kuang Dazhou , Long Yingjie , Zheng Haonan , Nie Rongrong , Qu Songnan , Wang Hui 
Published: January 2025

AbstractIn recent years, carbon dots (CDs) with fluorescence imaging function have been widely used in biomedicine, electronic manufacturing and environmental monitoring. However, monochromatic fluorescence is often limited by the application environment and loses its effectiveness. Here, we carefully designed white fluorescent CDs (WF‐CDs) by solvothermal method, which is used for fluorescence imaging applications under different environmental conditions. WF‐CDs based on nitrogen doping can produce obvious emission peaks at 640 nm, 490 nm and 400 nm, respectively, corresponding to red, green and blue (RGB) bands in the three primary colors. The full wavelength emission was realized by changing the solvent types and pH values to adjust the emission peak intensity. WF‐CDs can accurately detect Fe3+ concentration according to fluorescence extinction degree (fluorescence elimination rate reaches 95.34 %). Furthermore, WF‐CDs has practical applications in cell‐level fluorescence imaging, near‐infrared fluorescence imaging and ultraviolet anti‐counterfeiting, and has broad application prospects in the fields of nano‐medicine and industrial manufacturing.
Entwurf der Elbebrücke Wittenberge im Zuge der BAB A14
Authors: Mansperger Tobias , Theis Manuela , Jung Rolf 
Published: January 2025

AbstractIm Zuge des Neubaus der Autobahn A14 von Magdeburg nach Schwerin entsteht gegenwärtig der insgesamt 1110,50 m lange Brückenzug der Elbebrücke bei Wittenberge. Im Jahr 2007 wurde ein Realisierungswettbewerb ausgelobt, aus dem das Ingenieurbüro Leonhardt Andrä und Partner zusammen mit dem Architekten Jean‐Jacques Zimmermann als Gewinner hervorging. Die Brücke besteht aus der 14‐feldrigen, 695,15 m langen Vorlandbrücke in Spannbetonbauweise mit Regelstützweiten von 50 m sowie der dreifeldrigen, 412 m langen Strombrücke über die Elbe. Die Strombrücke wurde als einteiliger Querschnitt für beide Fahrtrichtungen der BAB konzipiert, die durch den wellenförmig gevouteten, obenliegenden Mittelträger voneinander getrennt werden. Die Trasse im Bereich der Strombrücke verläuft parallel zur bestehenden Brücke der Bundesstraße B189 und greift deren Stützweiten auf. Diese betragen für die Strombrücke 126 m – 160 m – 126 m. Die Fahrbahnplatte wird mit einer neuartigen Orthoverbundplatte ausgeführt. Dafür wurden im Zuge der Zustimmung im Einzelfall Bauteilversuche an der Universität Stuttgart durchgeführt, die das Potenzial dieser Bauweise eindrucksvoll unter Beweis stellten. Parallel zur Ausschreibung wurde die Ausführungsplanung des Überbaus der Strombrücke erstellt, die neben dem Endzustand auch die Herstellung im Taktschiebeverfahren einschließlich der Pontonunterstützung beim Überschieben des Stromfelds umfasst. Der Brückenzug befindet sich seit Mai 2022 im Bau.
Ratio Bias Across Cultures and Disciplines: How Academic Background Shapes Statistical Decision‐Making
Authors: Baumeister Jochen , Streicher Bernhard , Lermer Eva 
Published: January 2025

ABSTRACTRatios are an instrumental component of the communication of probabilities such as COVID incidence rates, side effects of medical drugs, or political decision‐making; hence, they are a critical component of an individual's statistical decision‐making. Research on the ratio bias has shown inconsistent results based on six major shortcomings which we surmount by replicating an identical experiment with students in Germany, Turkey, and Italy, with a physical, textual, and graphical depiction, and accounting for different levels of exposure to probabilities. In six studies (N = 1338), we show that lower exposure to probabilities leads to significantly more ratio bias–conform choices. The results also suggest that higher levels of statistical numeracy and risk literacy reduce ratio bias–conform choices. Our contribution helps to better understand the ratio bias concerning different populations and highlights different baselines for ratio bias–conform choices among subgroups in the population.
Reversible Redox Controlled DNA Condensation by a Simple Noncanonical Dicationic Diphenylalanine Derivative
Authors: Bernal‐Martínez Ana M. , Angulo‐Pachón César A. , Galindo Francisco , Miravet Juan F. 
Published: January 2025

ABSTRACTWe report the reversible redox‐controlled DNA condensation using a simple dicationic diphenylalanine derivative which contains a disulfide unit as linker. Despite the conventional belief that DNA condensing agents require a charge of +3 or higher, this dicationic molecule functions below its critical aggregation concentration, representing a non‐canonical DNA condensing agent. The interaction with DNA of the studied compound combines electrostatic effects with hydrophobic/stacking interactions provided with the diphenylalanine moiety. Upon reduction, the condensing agent is cleaved, weakening its interaction with DNA and resulting in DNA decondensation. Oxidation reverses this process, restoring the condensed state. This behavior was confirmed through ThT displacement, circular dichroism, 1H NMR, and dynamic light scattering studies. Overall, this study introduces an innovative alternative for dynamic DNA manipulation applications.
High‐Efficiency CRISPR‐Cas9 Genome Editing Unveils Biofilm Insights and Enhances Antimicrobial Activity in Bacillus velezensis FZB42
Authors: Guo Na , Wang Shangjun , Whitfield Christopher Tyler , Batchelor William D. , Wang Yifen , Blersch David , Higgins Brendan T. , Feng Yucheng , Liles Mark R. , de‐Bashan Luz E. , Wang Yi , Ma Yuechao 
Published: January 2025

ABSTRACTBacillus velezensis FZB42 is a prominent plant growth‐promoting rhizobacterium and biocontrol agent known for producing a wide array of antimicrobial compounds. The capability to genetically manipulate this strain would facilitate understanding its metabolism and enhancing its sustainable agriculture applications. In this study, we report the first successful implementation of high‐efficiency CRISPR‐Cas9 genome editing in B. velezensis FZB42, enabling targeted genetic modifications to gain insights into its plant growth‐promotion and biocontrol properties. Deletion of the slrR gene, a key regulator of biofilm formation, resulted in significant alterations in biofilm structure and development, as demonstrated by scanning electron microscopy and quantitative biofilm assays. These findings provide valuable insights into the mechanisms of biofilm formation, which are critical for root colonization and plant growth promotion. Additionally, we overexpressed the bac gene cluster responsible for bacilysin biosynthesis by replacing its native promoter with the strong constitutive promoter P43 and integrating an additional copy of the bacG gene. This genetic manipulation led to a 2.7‐fold increase in bacB gene expression and significantly enhanced antibacterial activity against Escherichia coli and Lactobacillus diolivorans. The successful implementation of the CRISPR‐Cas9 system for genome editing in FZB42 provides a valuable tool for genetic engineering, with the potential to improve its biocontrol efficacy and broaden its applications in agriculture and other biotechnology areas. Our principles and procedures are broadly applicable to other agriculturally significant microorganisms.
Sesquiterpenes and Lignans From the Branches and Leaves of Wikstroemia micrantha
Authors: Song Chi , Luo Deng‐Jian , Zu Xian‐Peng , Li Zhao‐Ting , Yang Xue‐Mei , Zhang Wei‐Dong , Xu Xi‐Ke , Shen Yun‐Heng 
Published: January 2025

ABSTRACTOne new sesquiterpene wikstromicrol (1), 1 new lignan (7R, 8S, 8′S)‐9‐acetoxyl (−)‐isolariciresinol (8), and 12 known compounds were isolated from the branches and leaves of Wikstroemia micrantha. The structures of new compounds were elucidated by extensive interpretation of spectroscopic data and quantum chemical calculations of electronic circular dichroism spectra. The bioactivity assay showed that compounds 6 and 7 had weak cytotoxicity against MCF‐7, HCT‐116, and HL‐60 cell lines with IC50 values ranging from 33.84 to 49.15 µM, whereas compound 8 exhibited moderate cytotoxicity against HCT‐116 cell line with an IC50 value of 16.54 µM.
Biosynthetic Characterization of Bacillibactin in Thermophilic Bacillaceae and its Potential for in Vitro Mutational Synthesis
Authors: Izumi Momona , Tomita Hiroya , Miyazaki Kentaro , Otsuka Ryo , Honda Kohsuke 
Published: January 2025

AbstractBacillibactin (BB) is a microbial siderophore produced by Bacillus species. BB is biosynthesized from 2,3‐dihydroxybenzoic acid (2,3‐DHB), Gly, and L‐Thr by nonribosomal peptide synthetase (NRPS) enzymes DhbE, DhbB, and DhbF. The biosynthetic gene cluster (dhb) is also conserved in some strains of thermophilic genera, Geobacillus, Anoxybacillus and Parageobacillus. However, the production of BB from these thermophilic bacteria has not been characterized. Here, we report in vivo and in vitro characterization of BB biosynthesis in Parageobacillus sp. KH3‐4 which grows at 65 °C. We confirmed BB production in this thermophilic bacterium and the gene cluster active. In vitro enzymatic analysis revealed that 4′‐phosphopantetheinyltransferase (PPTase) encoded in the same gene cluster is responsible for the post‐translational maturation of carrier proteins. DhbE and DhbF showed substrate preference to 2,3‐DHB and Gly and L‐Thr, respectively, consistent with the chemical structure of BB. With the purified enzymes, we successfully reconstituted the NRPS assembly line in vitro. In addition, using chemically synthesized acyl‐N‐acetylcysteamine substrate analogues, BB analogues possessing methylbenzoyl groups instead of 2,3‐DHB were detected. This study provides a new insight into secondary metabolism in thermophiles, and it expands the temperature limitation of NRPS enzymes.
Ratiometric Fluorescent Probe for Sensitive Tracking of Peroxynitrite during Drug‐Induced Hepatotoxicity
Authors: Zheng Zhijie , Liao Ruhe , Du Yuting 
Published: January 2025

AbstractAs an essential component of reactive oxygen species (ROS), peroxynitrite (ONOO−) plays an indispensable role in redox homeostasis and signal transduction, with anomalous levels implicated in various clinical conditions. Therefore, accurate and rapid detection of intracellular ONOO− levels is crucial for revealing its role in physiological and pathological processes. In this study, we developed a ratiometric fluorescent probe to detect ONOO− levels in biological systems. The probe demonstrated a fast reaction rate (within 15 min), outstanding selectivity, high sensitivity (limit of detection=13.32 nM), and stability in the presence of ONOO−. The proposed probe was successfully used for visualizing endogenous ONOO− in living cells and tracking changes in intracellular ONOO− levels during drug‐induced hepatotoxicity using ratiometric fluorescence.
Metal‐Translocation‐Coupled Ligand‐Binding/Release by Dinuclear Rhodium Sandwich Complexes
Authors: Inoue Iori , Aida Yukiho , Yamamoto Koji , Omoda Tsubasa , Sakaki Shigeyoshi , Murahashi Tetsuro 
Published: January 2025

AbstractSwitching the location of metal atoms or ions in a molecule has been of great interest as a behavior of molecular machines. We describe herein that the reversible metal translocation can be coupled with the ligand‐binding/release of organometallic complexes. The two rhodium moieties sandwiched between arylpolyene ligands exhibit metal‐assembly and disassembly through reversible migration between the arene site and the olefin site, in response to the association and dissociation of additional ligands. This occurs either with bridging or even non‐bridging ligands, where the latter involves oxidative π‐addition of the unsaturated hydrocarbon binder to the metal moieties. The assembling‐ and disassembling states were characterized by NMR and X‐ray diffraction analysis.
Advancements in Artificial Intelligence in Noninvasive Cardiac Imaging: A Comprehensive Review
Authors: Tolu‐Akinnawo Oluwaremilekun Zeth , Ezekwueme Francis , Omolayo Olukunle , Batheja Sasha , Awoyemi Toluwalase 
Published: January 2025

ABSTRACTBackgroundTechnological advancements in artificial intelligence (AI) are redefining cardiac imaging by providing advanced tools for analyzing complex health data. AI is increasingly applied across various imaging modalities, including echocardiography, magnetic resonance imaging (MRI), computed tomography (CT), and nuclear imaging, to enhance diagnostic workflows and improve patient outcomes.HypothesisIntegrating AI into cardiac imaging enhances image quality, accelerates processing times, and improves diagnostic accuracy, enabling timely and personalized interventions that lead to better health outcomes.MethodsA comprehensive literature review was conducted to examine the impact of machine learning and deep learning algorithms on diagnostic accuracy, the detection of subtle patterns and anomalies, and key challenges such as data quality, patient safety, and regulatory barriers.ResultsFindings indicate that AI integration in cardiac imaging enhances image quality, reduces processing times, and improves diagnostic precision, contributing to better clinical decision‐making. Emerging machine learning techniques demonstrate the ability to identify subtle cardiac abnormalities that traditional methods may overlook. However, significant challenges persist, including data standardization, regulatory compliance, and patient safety concerns.ConclusionsAI holds transformative potential in cardiac imaging, significantly advancing diagnosis and patient outcomes. Overcoming barriers to implementation will require ongoing collaboration among clinicians, researchers, and regulatory bodies. Further research is essential to ensure the safe, ethical, and effective integration of AI in cardiology, supporting its broader application to improve cardiovascular health.
Cost Minimized Immunoaffinity Purification of EPO and Its Analogs in Doping Control—A Step‐by‐Step Protocol for Human Urine and Blood
Authors: Reichel Christian , Gmeiner Günter , Thevis Mario 
Published: January 2025

ABSTRACTA cost minimized immunoaffinity protocol was developed, which allows the direct purification of ERAs (urinary and recombinant human EPO, Darbepoetin, EPO‐Fc, CERA) from human urine. The method applies magnetic beads and needs no covalent immobilization of the capture antibody. It requires only 10 mL of urine, 1 μg of anti‐EPO antibody, and 25 μL of bead slurry. The beads are coated with the capture antibody in advance and can be stored in the refrigerator for months without any loss of functionality. The protocol was fully validated in combination with SAR‐PAGE and Western blotting using the biotinylated clone AE7A5 anti‐EPO antibody. It is compliant with the criteria of TD2024EPO of the World Anti‐Doping Agency (WADA) for the gel electrophoretic detection of ERAs. For each ERA, the achieved limit of detection (LOD) is at least one tenth of the minimum required performance limit (MRPL) of WADA, that is, 0.1 IU/L, 0.1 pg/mL, 0.5 pg/mL, and 0.5 pg/mL for rEPO, Darbepoetin, EPO‐Fc, and CERA, respectively. After slight modification, the protocol is also applicable to serum and plasma and also fulfils the corresponding MRPLs of WADA for these matrices. Compared to commercial immunoaffinity purification kits for EPO, the material costs are significantly lower but with identical results.