bluuebunny/crossref_metadata_2025_split huggingface dataset:
An Efficient Solvothermal Method for One‐Pot Batch Simultaneous Synthesis of OZPMs and DHPMs**
Authors: Chen Dan , Pan Xin‐Guang , An Yan , Zheng Lu , Liu Yu , Wang Shi‐Fan 
Published: April 2023

AbstractAn efficient solvothermal method for one pot batch simultaneous synthesis of oxazolopyrimidines and dihydropyrimidinones has been developed in a small amount of lactic acid without any additional catalysts and additives for the first time. Ten oxazolopyrimidines and nine novel dihydropyrimidinones were simultaneously synthesized by the condensation of 1, 3‐dicarbonyl compounds, aromatic aldehydes and β‐hydroxyethylurea in the solvothermal reactors. All products were obtained in high yields and characterized by IR, 1H NMR, 13C NMR, and HR‐MS. Further, the structure of oxazolopyrimidine has been undoubtedly identified with the means of single crystal X‐ray diffraction.
Novel Azapodophyllotoxin Induces DNA Cleavage via Groove Binding: An Advancement in Exploration of Anticancer Activity of a Known Inhibitor of Tubulin Polymerization and Topoisomerase
Authors: Gupta Smruti , Kumar Ajay , Ghosh Sujit Kumar 
Published: April 2023

AbstractThe present study embodies exploration of new potential targets for bioactive azapodophyllotoxins (AZP) that have been mainly considered as inhibitor of tubulin polymerization and topoisomerases. The interaction of a novel AZP, HTDQ, with potential target DNA (calf thymus DNA) has been investigated alongwith its mechanism of action by using combined biophysical spectroscopic techniques and in silico approach. The steady state absorption and fluorescence studies highlights binding interaction of HTDQ with the nucleic acid and the value of Stern Volmer quenching constant (8.07×103 L mol−1) hints towards minor groove binding interaction. The KI quenching studies, helix melting and viscosity measurements further supports our speculation and is substantiated by fluorescence displacement assay using standard minor groove binder, Hoechst 33258. The conformational alterations due to HTDQ‐ctDNA binding is evident from circular dichroism studies and have been further validated from the in silico molecular docking and molecular dynamics simulation studies. Additionally, with a view to get thorough understanding of the mechanism, the DNA cleavage studies have been performed using gel electrophoresis that proved instrumental in determining the ability of HTDQ to damage the structural homogeneity of the nucleic acid.
Preparation of Chitosan Hydrogels Containing Ruhemann's Purple and Zn(II) Complex of Ninhydrin with Antibacterial and Antioxidant and Photodynamic Therapy Properties
Authors: Doosti Fatemeh , Karimi Ali Reza , Hadizadeh Mahnaz 
Published: April 2023

AbstractIn this study, homogeneous hydrogels based on chitosan containing ninhydrin derivatives, including Ruhemann's purple (RP) and its Zn(II) Schiff base chelate of indane‐l,3‐dione‐2‐imine‐N‐acetic acid (Zn(II)IDIA), as photosensitizers have been synthesized with the potential of photodynamic therapy (PDT) applications. Ninhydrin is a valuable organic compound that exhibits bacteriostatic, virucidal, and anti‐diabetogenic properties. This study describes how the use of ninhydrin is a viable option for the investigation of in vitro PDT activities. The hydrogels were prepared through chemical cross‐linking using glutaraldehyde and loaded with water‐soluble photosensitizers. According to the results, the hydrogels demonstrated a three‐dimensional (3D) porous morphology, remarkable singlet oxygen generation, antibacterial activity, and good mechanical strength. The results of the cell viability assay illustrated their excellent biocompatibility and safety. All the information in this study supports the capability of the hydrogels containing RP and Zn(II)IDIA for PDT treatment.
Naphthalene‐1,2‐dione and indoline‐2,3‐dione as Convenient Ligands to Prepare Mixed Ligand Complexes of Mn, Cu And Cd: Synthesis, Spectroscopic Characterization, DFT Study and Antibacterial Activity
Authors: Zayed Ehab M. , Abd ElSallam Hayam A. , Fathala Maha I. , Sroor Farid M. 
Published: April 2023

AbstractMixed ligand (L1L2) (where L1=naphthalene‐1,2‐dione and L2=indoline‐2,3‐dione) and its Mn(II), Cu(II) and Cd(II) complexes (3 a, 3 b, and 3 c, respectively) were prepared and described using analytical analysis, FT‐IR, UV–Vis, magnetic measurements, XRD‐diffraction and molar conductivity. Moreover, the structural properties of the mixed ligand complexes were investigated using mass spectrometry and elemental analysis. These complexes are expected to have octahedral molecular geometry depending on the electronic spectra and magnetic susceptibility tests. The two mixed ligands (L1L2) are bivalent ligands with two oxygen atoms. As an example, the quantum chemical properties, bond lengths, and bond angles were discussed for the Cu(II) complex. The Gaussian09 program was used to optimize the structural formula for the investigated ligand. The energy gaps and other essential theoretical properties were calculated using the DFT/B3LYP approach. The prepared mixed ligand complexes 3 a, 3 b, and 3 c were evaluated for their antibacterial properties. These complexes were tested against both Gram‐positive bacteria (Bacillus subtilis and Staphylococcus aureus) and Gram‐negative bacteria (Escherichia coli and Pseudomonas aeruginosa) using the agar diffusion method. The organic ligands were observed to be less biologically active than the targeted complexes as antimicrobial agents. According to molecular docking, the title compounds have a positive interaction with the crystal structures of Escherichia coli (3HUM), Staphylococcus aureus (5 M18), Bacillus subtilis (5ZW4), and Pseudomonas aeruginosa (4WEL).
N‐Aroyl‐N′‐(1‐Naphthyl)‐N′′‐aryl guanidines as a New Entry to Urease Inhibitors: Synthesis, Kinetic Mechanism, Molecular Docking and MD Simulation Studies
Authors: Tahira Sarwat , Saeed Aamer , Farid Aftab , Channar Pervaiz Ali , Tehzeeb Arfa , Abbas Qamar , Abdalla Mohnad 
Published: April 2023

AbstractA series of novel guanidines (6 a–j) was synthesized from corresponding thioureas using catalytic mercuric chloride in DMF. The synthesized compounds were characterized by spectroscopic techniques and appraised for Jack Bean Urease (JBU) inhibition. All compounds (6 a–j) exhibited strong potential against JBU whilst compound6 b(IC50=0.0155±0.00087 μM) and6 e(IC50=0.0091±0.00036 μM) displayed excellent urease inhibition compared to thiourea (IC50=18.27 μM) used as reference. The kinetic mechanism analyzed by Lineweaver‐Burk plots revealed that6 bis a mixed‐type inhibitor while6 eis a non‐competitive inhibitor. Thus, compounds6 eand6 bcan serve as a structural model for the designing of super‐effective urease inhibitors. Binding affinity and interaction ofN‐aryl guanidine analogs were evaluated through molecular docking studies. To evaluate the residual flexibility of receptor through MD simulation, RMSD and RMSF graphs were evaluated to determine the protein structural behavior. It is implied that compound6 ecan serve as a novel molecular template to medicinal chemists for designing more potent urease inhibitors.
Nanoclusterzyme for Dual Colorimetric Sensings: A Case Study on [Au14(Dppp)5I4]2+
Authors: Zhao Hongliang , You Qing , Zhu Wanli , Li Jin , Deng Haiteng , Li Man‐Bo , Zhao Yan , Wu Zhikun 
Published: April 2023

AbstractThe enzymatic activity of atomically precise metal nanoclusters has recently been recognized; however, the number of nanoclusterzymes is very small. Besides, the applications of nanoclusterzyme wait to be explored. Herein, a novel nanoclusterzyme is synthesized and its structure is majorly resolved by single‐crystal X‐ray diffraction and mass spectrometry, which reveal that the nanocluster consists of an Au13 icosahedron capped by an exterior shell including four I, three Dppp (1,3‐bis(diphenylphosphino) propane) ligands, and a rarely reported Dppp‐Au‐Dppp handle staple, which contributes a lot to the enzyme activity of [Au14(Dppp)5I4]2+ nanocluster. The as‐obtained nanocluster can catalyze oxygen to O2•− under visible light irradiation with a specific activity up to 0.182 U·mg−1 and lead to the blue color of 3,3′,5,5′‐tetramethylbenzidine (TMB) in both solution and solid states. With the addition of acetylcholinesterase (AChE), the blue color of (Au14 + TMB) solution system disappears due to the nanoclusterzyme activity inhibition, but the further addition of organophosphorus pesticides (OPs) into the above mixture can restore the nanoclusterzyme and recover the blue color. Based on the color turn‐off and on, the various nanoclusterzyme‐containing systems are used to colorimetrically sense AChE and OPs with the detection limits reaching 0.04 mU·mL−1 and 0.02 ng·mL−1, respectively.
Second Near‐Infrared Plasmonic Nanomaterials for Photoacoustic Imaging and Photothermal Therapy
Authors: Yan Tingjun , Su Mengyao , Wang Zhimin , Zhang Jiatao 
Published: April 2023

AbstractPhotoacoustic imaging (PAI) and imaging‐guided photothermal therapy (PTT) in the second near‐infrared window (NIR‐II, 1000–1700 nm) have received increasing attention owing to their advantages of greater penetration depth and higher signal‐to‐noise ratio. Plasmonic nanomaterials with tunable optical properties and strong light absorption provide an alternative to dye molecules, showing great prospects for phototheranostic applications. In this review, the research progress in principally modulating the optical properties of plasmonic nanomaterials, especially affecting parameters such as size, morphology, and surface chemical modification, is introduced. The commonly used plasmonic nanomaterials in the NIR‐II window, including noble metals, semiconductors, and heterostructures, are then summarized. In addition, the biomedical applications of these NIR‐II plasmonic nanomaterials for PAI and PTT in phototheranostics are highlighted. Finally, the perspectives and challenges for advancing plasmonic nanomaterials for practical use and clinical translation are discussed.
Stratified Oxygen Vacancies Enhance the Performance of Mesoporous TiO2 Electron Transport Layer in Printable Perovskite Solar Cells
Authors: Liu Jiale , Li Sheng , Qiu Zexiong , Liu Yang , Qiu Cheng , Zhang Wenhao , Qi Jianhang , Chen Kai , Wang Wei , Wang Chaoyang , Cui Zhaozhen , Su Yaqiong , Hu Yue , Mei Anyi , Han Hongwei 
Published: April 2023

AbstractThe low electrical conductivity and the high surface defect density of the TiO2 electron transport layer (ETL) limit the power conversion efficiency (PCE) of corresponding perovskite solar cells (PSCs). Here, the conductivity and defect modulation of the mesoporous TiO2 (mp‐TiO2) ETL via oxygen vacancy (OV) management by the reduction and oxidation treatment are reported. Reduction treatment via reducing agent introduces abundant OVs into the TiO2 nanocrystalline particles on the surface and at the subsurface. The following oxidation treatment via hydrogen peroxide removes the surface OVs while remains the subsurface OVs, resulting in stratified OVs. The stratified OVs improve the conductivity of TiO2 ETL by increasing carrier donors and decrease nonradiative centers by reducing surface defects. Such synergy ensures the capability of mp‐TiO2 as the well‐performed ETL with improved energy level alignment, suppressed interface recombination, enhanced carrier extraction, and transport. As a result, printable hole‐conductor‐free carbon‐based mesoscopic PSCs based on the modulated mp‐TiO2 ETL demonstrate a highest reported PCE of 18.96%.
Revealing Site Occupancy in a Complex Oxide: Terbium Iron Garnet
Authors: Rosenberg Ethan , Bauer Jackson , Cho Eunsoo , Kumar Abinash , Pelliciari Jonathan , Occhialini Connor A , Ning Shuai , Kaczmarek Allison , Rosenberg Richard , Freeland John W. , Chen Yu‐Chia , Wang Jian‐Ping , LeBeau James , Comin Riccardo , de Groot F. M. F. , Ross Caroline A 
Published: April 2023

AbstractComplex oxide films stabilized by epitaxial growth can exhibit large populations of point defects which have important effects on their properties. The site occupancy of pulsed laser‐deposited epitaxial terbium iron garnet (TbIG) films with excess terbium (Tb) is analyzed, in which the terbium:iron (Tb:Fe)ratio is 0.86 compared to the stoichiometric value of 0.6. The magnetic properties of the TbIG are sensitive to site occupancy, exhibiting a higher compensation temperature (by 90 K) and a lower Curie temperature (by 40 K) than the bulk Tb3Fe5O12 garnet. Data derived from X‐ray core‐level spectroscopy, magnetometry, and molecular field coefficient modeling are consistent with occupancy of the dodecahedral sites by Tb3+, the octahedral sites by Fe3+, Tb3+ and vacancies, and the tetrahedral sites by Fe3+ and vacancies. Energy dispersive X‐ray spectroscopy in a scanning transmission electron microscope provides direct evidence of TbFe antisites. A small fraction of Fe2+ is present, and oxygen vacancies are inferred to be present to maintain charge neutrality. Variation of the site occupancies provides a path to considerable manipulation of the magnetic properties of epitaxial iron garnet films and other complex oxides, which readily accommodate stoichiometries not found in their bulk counterparts.
Digital Detection of Single Virus Particles by Multi‐Spot, Label‐Free Imaging Biosensor on Anti‐Reflective Glass
Authors: Nava Giovanni , Casiraghi Luca , Carzaniga Thomas , Zanchetta Giuliano , Chiari Marcella , Damin Francesco , Bollati Valentina , Signorini Lucia , Delbue Serena , Bellini Tommaso , Buscaglia Marco 
Published: April 2023

AbstractRapid detection of whole virus particles in biological or environmental samples represents an unmet need for the containment of infectious diseases. Here, an optical device enabling the enumeration of single virion particles binding on antibody or aptamers immobilized on a surface with anti‐reflective coating is described. In this regime, nanoparticles adhering to the sensor surface provide localized contributions to the reflected field that become detectable because of their mixing with the interfering waves in the reflection direction. Thus, these settings are exploited to realize a scan‐free, label‐free, micro‐array‐type digital assay on a disposable cartridge, in which the virion counting takes place in wide field‐of‐view imaging. With this approach we could quantify, by enumeration, different variants of SARS‐CoV‐2 virions interacting with antibodies and aptamers immobilized on different spots. For all tested variants, the aptamers showed larger affinity but lower specificity relative to the antibodies. It is found that the combination of different probes on the same surface enables increasing specificity of detection and dynamic range.
Concentration Phase Separation of Substitution‐Doped Atoms in TMDCs Monolayer
Authors: Wang Shuang , Ding Degong , Li Pai , Sui Yanping , Liu Guanyu , Zhao Sunwen , Xiao Runhan , Tian Chuang , Chen Zhiying , Wang Haomin , Chen Chen , Mu Gang , Liu Yixin , Zhang Yanhui , Jin Chuanhong , Ding Feng , Yu Guanghui 
Published: April 2023

AbstractThe density and spatial distribution of substituted dopants affect the transition metal dichalcogenides (TMDCs) materials properties. Previous studies have demonstrated that the density of dopants in TMDCs increases with the amount of doping, and the phenomenon of doping concentration difference between the nucleation center and the edge is observed, but the spatial distribution law of doping atoms has not been carefully studied. Here, it is demonstrated that the spatial distribution of dopants changes at high doping concentrations. The spontaneous formation of an interface with a steep doping concentration change is named concentration phase separation (CPS). The difference in the spatial distribution of dopants on both sides of the interface can be identified by an optical microscope. This is consistent with the results of spectral analysis and microstructure characterization of scanning transmission electron microscope. According to the calculation results of density functional theory, the chemical potential has two relatively stable energies as the doping concentration increases, which leads to the spontaneous formation of CPS. Understanding the abnormal phenomena is important for the design of TMDCs devices. This work has great significance in the establishment and improvement of the doping theory and the design of the doping process for 2D materials.
3DWelding – additive Herstellung von Stahlbaukomponenten
Authors: Holzinger Christoph , Peters Stefan , Trummer Andreas 
Published: April 2023

AbstractIn diesem Beitrag werden die Möglichkeiten des robotischen 3D‐Drucks mit Stahl (WAAM – Wire and Arc Additive Manufacturing) in der Bauindustrie untersucht. Ziel des Projektteams ist es, ein stabiles und wirtschaftliches Herstellungsverfahren für individuelle Stahlbauelemente zu entwickeln. So wird der Einfluss verschiedener Prozessparameter wie Drahtvorschubgeschwindigkeit und Fahrgeschwindigkeit auf die Nahtform und die Aufbaurate sowie auf die Materialeigenschaften erläutert und für jedes verwendete Material ein Parameterfenster mit stabilen, überprüften Parametersets definiert. Dabei werden drei verschiedene Schweißzusatzwerkstoffe (G 2Si1, G 3Si1, G 4Si1) hinsichtlich ihrer Festigkeit und Steifigkeit geprüft, wobei ein besonderes Augenmerk auf den Fügebereich zwischen Substrat und geschweißter Struktur gelegt wird. Zu diesem Zweck wurden Prüfverfahren zur Prüfung additiv gefertigter Bauteile, insbesondere für die Schubbelastung, neu entwickelt. Als Proof of Concept wird eine exemplarische Anwendung gezeigt und die Tragfähigkeit dieses Anschlusses in unterschiedlichen Konfigurationen untersucht.
Vital rates of a burgeoning population of Humpback Chub in western Grand Canyon
Authors: Dzul Maria , Yackulic Charles B. , Giardina Mariah , Van Haverbeke David R. , Yard Michael 
Published: April 2023

Abstract

Objective
The Colorado River ecosystem has experienced habitat alterations and nonnative species invasions; as a result, many of its native species have had extirpations, abundance declines, and range constrictions. Despite these pitfalls, the Humpback Chub Gila cypha has persisted and in the last 10–15 years has expanded its range to become abundant in western Grand Canyon, a river segment in which it had been rare for the prior three decades. The goal of this study was to evaluate the population dynamics (i.e., growth, survival, movement, abundance) for this “new” group of Humpback Chub.

Methods
We analyzed a 6-year mark–recapture study from a fixed monitoring reach in western Grand Canyon, and we provide the first estimates of survival and growth (vital rates) for these fish. We compared vital rates in western Grand Canyon to those of two life history forms (residents and migrants, representing fast and slow life history trajectories, respectively) from the more established Little Colorado River (LCR) aggregation in eastern Grand Canyon.

Result
Compared to LCR migrants and LCR residents, Humpback Chub in western Grand Canyon had intermediate values for apparent survival, growth, and asymptotic length. Relatively high survival of subadults coupled with fast growth allowed for rapid population growth in western Grand Canyon. However, a large cohort in 2017 failed to lead to noticeable increases in adults. Seasonal survival patterns were distinct in all three groups, and apparent survival was lowest in western Grand Canyon during spring months. Adult Humpback Chub in western Grand Canyon were mobile and had a high probability of transience (i.e., just passing through the reach) and temporary emigration, demonstrating the need for future movement studies in western Grand Canyon to better distinguish emigration from survival.

Conclusion
There is considerable spatial variability in viral rates for Humpback Chub in Grand Canyon. We discuss how observations are related to disparate temperature regimes experienced by the three groups and whether (how) the relationship between metabolism and temperature influences vital rates within the river network.
Evaluating Muskellunge catch-and-release mortality at elevated summer water temperature
Authors: Booth Ian Taylor , Hartman Kyle J. , Crane Derek , Hansbarger Jeff , Weeks Jordan , Henesy Josh , Walsh Heather , Williams Jeff 
Published: April 2023

Abstract

Objective
Fisheries managers and anglers have expressed concerns regarding warmwater angling mortality, representing a need to evaluate mortality rates at various water temperatures and multiple latitudes. Up to 97% of Muskellunge Esox masquinongy caught by anglers are released, and previous research on catch and release (C&R) for Muskellunge has suggested relatively low mortality rates (0–5%). However, those studies were all conducted within the range of water temperatures that are thermally optimal for Muskellunge and generally at water temperatures less than 25°C. As many Muskellunge populations routinely experience temperatures greater than 25°C during the summer months our objective was to quantify warmwater (&gt;25°C) C&R mortality rates in Muskellunge.

Methods
We collected 102 adult Muskellunge (&gt;760 mm) and stocked them into and identify factors influencing mortality by using experimental ponds. Adult Muskellunge (n = 102) were stocked into eight earthen or plastic-lined flow-through ponds (0.06–0.71 ha) at densities less than 16 fish/ha. Muskellunge (n = 50) were angled by utilizing specialized Muskellunge fishing gear at water temperatures of 19.6–32.6°C, with 32 fish being caught at temperatures exceeding 25°C. After being angled, fish were closely monitored for 2 weeks to assess mortality; fish that remained uncaught during the experiment were used as controls (n = 53).

Result
Mortality was greater for angled fish (30.0%) than for control fish (11.3%). Differences in C&R mortality were compared across a range of temperature regimes using Firth logistic regression. Five-day cumulative temperature and net time were positively related to the probability of mortality, but size and sex were unrelated to mortality. Increasing C&R mortality with temperature was mitigated somewhat by lower catch rates at higher temperatures. Mortalities per 100 angler-hours were 0 at &lt;25°C, 4.98 at 25.00–27.49°C, 2.48 at 27.5–30.0°C, and 1.17 at &gt;30°C.

Conclusion
Recent field studies have identified the importance of thermal refuge in mitigating summer C&R mortality of Muskellunge. This study identified specific temperature conditions responsible for elevated mortality in the absence of refugia. Although increasing temperatures above 25°C led to increasing C&R mortality in our ponds, lower catchability seemingly provided some mitigation. The interactive effects of thermal refugia and catch rates with temperature warrant further investigations into population-level effects at varying levels of exploitation.