bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Biolayer Interferometry‐Based SARS‐COV‐2 Mpro‐Targeted Active Ingredients Recognition System: Construction and Application in Ligand Screening From Herbal Medicines
Authors: Zhang Dai , Han Bing , Chen Xiao‐Fei , Zhao Shuai , Li Wei‐Xia , Zhang Hui , Zhang Ming‐Liang , Huo Meng‐Qi , Qiu Yong‐Sheng , Ren Ying‐Jie , Zhang Yao‐Dong , Ren Xian‐Qing , Wang Wei , Tang Jin‐Fa 
Published: November 2024

ABSTRACTIntroductionDrug discovery research targeting SARS‐CoV‐2 and other emerging pathogens remains critically important. Active compounds derived from plants frequently serve as lead compounds for further drug discovery; however, numerous unrelated chemical constituents in crude extracts may obscure the effective ingredients in LC‐MS analysis.ObjectiveThe aim of this study is to construct a biolayer interferometry (BLI)‐based system for recognizing active ingredients that inhibit the main protease (Mpro) of SARS‐CoV‐2 and to identify the active chemical components binding to Mpro from herbal medicines.MethodologyWe developed a novel FRET fluorogenic probe by linking the amino acid sequences of the fluorescent proteins Lssmorange and mKate2 (Ls‐mK). The interaction between traditional Chinese medicine and Mpro was analyzed using BLI. Ultrahigh performance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry (UPLC‐QTOF‐MS) was employed to analyze the composition of herbal medicines.ResultsFluorescence detection and spectroscopy confirmed the successful construction of an Mpro inhibitor screening system. Lanqin Oral Liquid (LQL) and Gardeniae fructus exhibited strong inhibitory effects on Mpro. Ten compounds were identified from G. fructus extracts; among them, deacetyl asperulosidic acid methyl ester (DAAME) and Gardoside were found to strongly bind to Mpro, with dissociation constants (KD) of 3.41 μM and 801 nM, respectively. The half‐maximal inhibitory concentrations (IC50) of DAAME and Gardoside for Mpro were 27.46 and 13.7 μM, respectively.ConclusionThis study established a functional Mpro inhibitor screening system. Among the 10 components identified from G. fructus that bind to Mpro, DAAME and Gardoside displayed strong binding and inhibitory activity, indicating their potential as lead compounds for inhibiting SARS‐CoV‐2 viral replication.
Remediation Efficiency and Influencing Factors of PAHs‐Contaminated Soil by a Dielectric Barrier Discharge Reactor: DBD System Parameters, Soil Characteristics, and Microbial Properties
Authors: Ma Yichi , Gao Xiaolong , Li Aoran , Zhang Ben , Xiao Bing , Wang Weiran , Mei Jing , Jia Jianli 
Published: November 2024

ABSTRACTThe efficiency and influencing factors during PAH‐polluted soil remediation by dielectric barrier discharge (DBD) low‐temperature plasma technology are investigated in this study. Gas chromatography, microbial community structure analysis, and response surface analysis were used to optimize suitable remediation processing factors. The degradation rates of phenanthrene and benzo[a]pyrene reached 94.37% and 86.53%, respectively, at an initial concentration of 100.00 mg/kg, whereas optimal parameters for the system were identified as 130 V for voltage, 160 Hz for frequency, 0.60 L/min for gas flow rate, and 40 min for discharge time. Comprehensively, DBD plasma is an efficient, low‐energy, and sustainable remediation technology according to the energy consumption calculation and comparison with the relevant literature.
Soil Health to Enhance Ecological Restoration and Conservation
Authors: Raupp Paola , Carrillo Yolima , Nielsen Uffe N. 
Published: November 2024

ABSTRACTEcological restoration has gained increased attention to combat the global biodiversity and habitat loss driven by human activities and climate change. To address these impacts, restoration efforts apply interventions aimed at recovering native ecosystems on degraded lands. However, they tend to centre on vegetation‐based interventions, with limited attention to aboveground and belowground linkages. Soil health, including its physicochemical, biological and functional attributes, is fundamental to ecosystem resilience and sustainability, provision of services, and human well‐being. This synthesis explores how a deeper understanding of soil‐vegetation interactions can support restoration and conservation efforts. We discuss how restoration interventions can be applied from early to later stages of restoration, future directions and novel approaches that target aboveground and belowground processes to promote soil health and successful plant community establishment. We propose that integrating practices that explicitly consider linkages among vegetation, soil properties and biota can lead to more effective restoration outcomes and the establishment of resilient, self‐sustaining ecosystems.
Quantum Chemical, Molecular Docking, and Dynamics Simulation Studies of 2,6‐Pyridinedimethanol
Authors: Fatima Aysha , Siddiqui Nazia , Saral A. , Shahid Mudassar , Javed Saleem 
Published: November 2024

AbstractAn experimental and theoretical analysis of 2,6‐pyridinedimethanol (2,6‐PDM) is presented here. The DFT and B3LYP methods with a 6–311++G (d,p)basis set were applied to obtain theoretical results. The molecular structure of the monomer and dimer were enhanced. The estimated and measured geometrical characteristics and spectrum were analyzed and were demonstrated to be in close agreement with one another. MEP and Fukui functions gave details about reactive areas and charge distribution of the molecule. The techniques of the Hirshfeld method and fingerprint graphs were carried out to investigate the intermolecular relationship of crystalline surfaces. Docking studies were carried out on 1BX4, 2BBW, 2I6B, 4O1L, 6TA0, and TB8H proteins, and drug similarity was also determined via the drug‐likeness properties. The stability and interaction of ligands with receptors have been studied with molecular dynamics simulation.
Development and Characterization of New Cannabidiol‐Loaded Polycaprolactone Nanoparticles for Increased Bioavailability
Authors: Ediz Emre Fatih , Demirel Kars Meltem , Çetin Kemal 
Published: November 2024

AbstractThe potential therapeutic applications of herbal cannabidiol (CBD) extend to various health conditions such as multiple sclerosis, cancer, insomnia, and anxiety. However, the practical use of CBD for medicinal purposes is hindered by its high lipophilicity, bioavailability and dosing. To overcome this, CBD was encapsulated in the biodegradable and biocompatible polymer polycaprolactone (PCL) ensuring prolonged release. Ultrasonication and oil‐in‐water emulsion were employed to fabricate PCL nanoparticles (NPs), and at optimal conditions, different amounts of CBD were encapsulated within PCL NPs. Morphological and physicochemical characteristics of the nanoparticles were evaluated via FE‐SEM, STEM, zeta sizer, HPLC, FT‐IR and DSC analyses. The blank and CBD‐loaded NPs exhibited mean particle diameters in between 207.5 nm and 227.7 nm with charges ranging −23.37 and −9.40 mV. The stabilities of the NPs were evaluated for 4‐day period and NPs are found to be stable in terms of size and zeta potential. Release kinetics of CBD‐loaded NPs were found to fit Zero‐order kinetic model at pH 1.2 and Higuchi kinetic model at pH 7.4. The internalization of NPs into fibroblast cells was depicted using fluorescence microscopy. The effect of CBD and NPs‐4 on the proliferation of the fibroblast and breast cancer cells were demonstrated. The results clearly indicate that the NP formulation reduced the toxic effects of CBD on both cell types. The findings suggest the potential application of innovative NPs as carriers for sustained release of CBD to be used in new formulations.
Structural, Dielectric, and Electrical Properties of Chitosan Composites Doped with Silver for Electrochemical Applications
Authors: Ayhan Nagihan Karaaslan , Torgut Gulben 
Published: November 2024

AbstractIn this study, chitosan‐silver (Chs‐Ag) composites containing Ag in different concentrations (0.01–0.08 M) were prepared. The characterization and structure studies of the composites containing 0.01, 0.02, 0.04, and 0.08 M Ag were carried out, and then the dielectric properties of these composites were examined. The composites were characterized by Fourier transform infrared spectrophotometer (FTIR), scanning electron microscopy and energy dispersive spectroscopy (SEM‐EDS), and thermogravimetric analysis (TGA). The dielectric and electrical properties of these composites were investigated depending on the frequency at room temperature, and these properties were determined using an impedance analyzer. Spectroscopy revealed that the dielectric constant (ε′), dielectric loss (ε′′), and real (Z′) and imaginary (Z″) components of impedance are found to decrease with increased frequency for both Chs and Chs‐Ag (0.01M–0.08 M) composites. On the contrary, the AC conductivity (σac) of samples increased with increasing frequency. ε′ and ε′′ values of Chs were lower than when the Ag was added. The AC conductivity was improved by the addition of silver particles. The results show that the dielectric and electrical properties of Chs‐Ag samples were improved by using Ag as filler.
CO2‐Mediated Hydrogen Energy Release‐Storage Enabled by High‐Dispersion Gold‐Palladium Alloy Nanodots
Authors: Luo Rui , Qiao Panzhe , Zeng Mengqi , Deng Xinyue , Wang Hui , Hao Weiju , Fan Jinchen , Bi Qingyuan , Li Guisheng , Cao Yong 
Published: November 2024

AbstractDeveloping and fabricating a heterogeneous catalyst for efficient formic acid (FA) dehydrogenation coupled with CO2 hydrogenation back to FA is a promising approach to constructing a complete CO2‐mediated hydrogen release‐storage system, which remains challenging. Herein, a facile two‐step strategy involving high‐temperature pyrolysis and wet chemical reduction processes can synthesize efficient pyridinic‐nitrogen‐modified carbon‐loaded gold‐palladium alloy nanodots (AuPd alloy NDs). These NDs exhibit a prominent electron synergistic effect between Au and Pd components and tunable alloy−support interactions. The pyridinic‐N dosage in carbon substrate improves the surface electron density of the alloy catalyst, thus regulating the chemical adsorption of FA molecules. Specifically, the engineered Au3Pd7/CN0.25 demonstrates an outstanding room‐temperature FA dehydrogenation efficiency, achieving ≈100% conversion and an initial turnover frequency (TOF) of up to 9049 h−1. The versatile AuPd alloy NDs also show the ability to convert CO2, one of the products of FA dehydrogenation, into FA (formate) with a 90.8% yield under mild conditions. Moreover, in‐depth insights into the unique alloyed microstructure, structure‐activity relationship, key intermediates, and the alloy‐driven five‐step reaction mechanism involving the rate‐determining step of C─H bond cleavage from critical *HCOO species via D‐labeled isotope, in situ infrared spectroscopy, and theoretical calculations are investigated.
Spin‐Orbit Coupling Driven Magnetic Response in Altermagnetic RuO2
Authors: Song Jeongkeun , Lee Seung Hun , Kang San , Kim Donghan , Jeong Ji Hwan , Oh Taekoo , Lee Sangjae , Lee Suyoung , Lee Sangmin , Ahn Kyo‐Hoon , Lee Kwan‐Woo , Kim Miyoung , Noh Tae Won , Yang Bohm‐Jung , Kim Changyoung 
Published: November 2024

AbstractThe recent prediction of the new magnetic class, altermagnetism, has drawn considerable interest, fueled by its potential to host novel phenomena and to be utilized in next‐generation spintronics devices. Among many promising candidates, rutile RuO2 is a prototypical candidate for realizing the prospects of altermagnetism. However, the experimental studies on RuO2 are still in the early stages. In this study, the magnetic responses in RuO2 film are investigated by the Planar Hall effect (PHE). By rotating the external field (Hext), the PHE exhibits twofold behaviors. Moreover, the planar Hall conductivity shows a nonlinear response to the Hext. These observed features in PHE resemble those in ferromagnet and topologically nontrivial systems, suggesting the field‐induced magnetic response in rutile antiferromagnet. The work provides a strategy for detecting intriguing magnetic responses in altermagnetic materials, promoting further research in altermagnet‐based spintronics and novel phenomena.
How Do the Morphology and Crystal Facet of CeO2 Determine the Catalytic Activity toward NO Removal?
Authors: Chen Weibin , Feng Long , Ma Bingbing , Zhang Xuan , Zhong Ruiqin , Zou Ruqiang 
Published: November 2024

AbstractCerium oxide (CeO2) exhibits application potential for the selective catalytic reduction of nitrogen oxides (NOx) with NH3 (NH3‐SCR). The crystal facets and morphology of CeO2 have a vital impact on the catalytic performance of NH3‐SCR. However, the precise influence mechanisms on SCR activity remain elusive. In this work, CeO2 is successfully synthesized with three distinct crystal facets and nine diverse morphologies. This investigation involves a comprehensive blend of theoretical analysis and experiments, to gain profound insights into the underlying mechanisms governing the SCR catalytic activity concerning morphology and crystal facets. By closely integrating density functional theory (DFT) calculations, Ab initio thermodynamic analysis, SCR catalytic activity experiments, and X‐ray photoelectron spectroscopy experiments, it is discovered that the concentration of surface‐active oxygen (O*) plays a pivotal role in determining the catalytic activity of CeO2 in SCR reactions, as opposed to factors like specific surface area or oxygen defect concentration. This experimental‐theoretical joint study provides design principles of CeO2 catalysts for NO removal.
Dimensionality Reduction for Data Analysis With Quantum Feature Learning
Authors: Sihare Shyam R. 
Published: November 2024

ABSTRACTTo improve data analysis and feature learning, this study compares the effectiveness of quantum dimensionality reduction (qDR) techniques to classical ones. In this study, we investigate several qDR techniques on a variety of datasets such as quantum Gaussian distribution adaptation (qGDA), quantum principal component analysis (qPCA), quantum linear discriminant analysis (qLDA), and quantum t‐SNE (qt‐SNE). The Olivetti Faces, Wine, Breast Cancer, Digits, and Iris are among the datasets used in this investigation. Through comparison evaluations against well‐established classical approaches, such as classical PCA (cPCA), classical LDA (cLDA), and classical GDA (cGDA), and using well‐established metrics like loss, fidelity, and processing time, the effectiveness of these techniques is assessed. The findings show that cPCA produced positive results with the lowest loss and highest fidelity when used on the Iris dataset. On the other hand, quantum uniform manifold approximation and projection (qUMAP) performs well and shows strong fidelity when tested against the Wine dataset, but ct‐SNE shows mediocre performance against the Digits dataset. Isomap and locally linear embedding (LLE) function differently depending on the dataset. Notably, LLE showed the largest loss and lowest fidelity on the Olivetti Faces dataset. The hypothesis testing findings showed that the qDR strategies did not significantly outperform the classical techniques in terms of maintaining pertinent information from quantum datasets. More specifically, the outcomes of paired t‐tests show that when it comes to the ability to capture complex patterns, there are no statistically significant differences between the cPCA and qPCA, the cLDA and qLDA, and the cGDA and qGDA. According to the findings of the assessments of mutual information (MI) and clustering accuracy, qPCA may be able to recognize patterns more clearly than standardized cPCA. Nevertheless, there is no discernible improvement between the qLDA and qGDA approaches and their classical counterparts.
Preparation and crystallographic and energetic characterization of energetic‐ionic cocrystals comprising triazole derivatives‒oxidizer
Authors: Inoue Kazuki , Nakamura Miku , Matsumoto Shinya , Okada Ken , Kumasaki Mieko 
Published: November 2024

Six new energetic‐ionic cocrystals were prepared and their crystal structures were identified as 1,2,4‐triazole (TA)/sodium perchlorate (SP)(TA:SP = 1:1; TA/SPⅠ and 6:5; TA/SPⅡ), 3‐amino‐1,2,4‐triazole (3ATA)/SP (3ATA:SP = 1:1), 4‐amino‐1,2,4‐triazole (4ATA)/SP nonhydrate (4ATA:SP = 9:6), 4ATA/SP hydrate (4ATA:SP:H2O = 2:2:3), and 4ATA/SP methanol solvate (4ATA:SP:methanol = 1:1:1). Sealed cell‐differential scanning calorimetry revealed that TA/SPⅡ melted at 180 °C, whereas TA/SPⅠ decomposed without melting. To evaluate the influence of cocrystallization on the energetic characteristics of the azole and oxidizer couple, TA/SPⅡ, 3ATA/SP, and 4ATA/SP cocrystals, along with mixtures of the respective parent materials, were examined in friction, impact sensitivity, and deflagration tests. TA/SPⅡ and 3ATA/SP showed higher friction and impact sensitivities than the mixture of the respective parent materials, whereas 4ATA/SP and the mixture of 4ATA and SP exhibited similar friction sensitivity. However, the cocrystal, 4ATA/SP showed lower impact sensitivity than the 4ATA+SP mixture. The deflagration test revealed that the three cocrystals burned faster than the mixture of the parent materials.
Approach-to-Criticality Experiment
Authors: Pyeon Cheol Ho , Chiba Go , Endo Tomohiro , Watanabe Kenichi 
Published: November 2024

AbstractIn nuclear reactors, sustainable fission chain reactions by neutrons are realized without any neutron supply from external sources. In other words, nuclear reactors are systems to generate energy and to utilize radiation rays such as neutrons through properly controlling sustainable fission chain reactions. Based on this consideration, the first step to study nuclear reactors would be to know or understand which conditions in geometry, composition, size, etc. are required to make reactors in a critical state, how reactors can reach a critical state, and how reactors behave during approaching to a critical state. For these objectives, the approach-to-criticality experiment, in which a subcritical reactor is made approaching to a critical state, is carried out. This experiment is fundamental and mandatory, and it is generally carried out prior to other nuclear reactor experiments. In the approach-to-criticality experiment at KUCA, fuel plates made of nuclear materials such as uranium are loaded in a reactor core. Neutron flux level in the core is measured at several different subcritical states, number of fuel plates to be added at the next state is determined according to the measurement results obtained at the present state, and finally the reactor reaches a critical state. This experiment is also carried out as preparation for the subsequent experiments such as the control rod calibration experiment. The critical state in which the effective neutron multiplication factor $$k_{{{\text{eff}}}}$$

k
eff

of the core is unity can be clearly defined in theory or numerical simulation. On the other hand, in actual reactors, it is quite difficult to distinguish the critical state from the slightly subcritical or supercritical state when the reactor power is low. If the reactor power is increased, a deviation from the critical state can be clearly observed in the detector signal on the reactor power. One of the purposes of this experiment is to deepen the understanding of the critical state through the actual use of nuclear reactors.
The 10 top prescribed medicines in Germany from 1985 to 2022: pharmacological analysis
Authors: Schröder Lennart , Seifert Roland 
Published: November 2024

AbstractFor many years, pharmaceutical expenditure has been the second largest cost item for statutory health insurance funds (SHI) in Germany after hospital costs. Since prescriptions and expenditure on medicines play such a major role in the German healthcare system, the question arises as to what causes changes in prescriptions. To answer this question, the prescribing trends for the top 10 drugs in 2022 were analyzed over a period of 38 years, from 1985 to 2022. The prescribed defined daily doses (DDD) and the costs per defined daily dose for the 10 medicines were taken from the Arzneiverordnungsreport (AVR) from 1986 to 2023, and the changes in prescribing behavior and their causes were analyzed. The ten most important medicines in 2022, accounting for over 41% of all prescribed daily doses, were ramipril, candesartan, pantoprazole, amlodipine, atorvastatin, levothyroxine, torasemide, simvastatin, bisoprolol, and metoprolol. There are many different reasons for an increase in prescriptions, such as the introduction of generics, a positive study, or a price reduction. Further reasons for an increase in prescriptions are an extension of the indication or the recall of a competing medicine. A change in guidelines or the increasing treatment of laboratory values without clinical symptoms can also lead to an increase in prescriptions. There are also many different reasons for a drop in prescriptions, such as the generic launch of a competitor medicine or a positive study for a competitor medicine. Other reasons for a drop in prescriptions are a negative study or a discussion about the use of a drug. Sometimes, the reasons for prescription changes are also irrational. Overall, this is the most comprehensive long-term analysis of drug prescriptions in Germany. Our data is helpful for predicting drug prescriptions and for preventing future drug shortages not only in Germany but also worldwide.
New fluorogenic triacylglycerols as sensors for dynamic measurement of lipid oxidation
Authors: Handke Maria , Beierlein Frank , Imhof Petra , Schiedel Matthias , Hammann Simon 
Published: November 2024

AbstractLipids are major constituents of food but are also highly relevant substructures of drugs and are increasingly applied for the development of lipid-based drug delivery systems. Lipids are prone to oxidative degradation, thus affecting the quality of food or medicines. Therefore, analytical methods or tools that enable the degree of lipid oxidation to be assessed are of utmost importance to guarantee food and drug safety. Herein, we report the design, synthesis and application of the first-in-class fluorogenic triacylglycerols that enable dynamic monitoring of lipid oxidation via straightforward fluorescence readout. Our fluorogenic triacylglycerols can be used in both aqueous and lipid-based environments. Furthermore, we showed that the sensitivity of our fluorescent tracers towards oxidation could be tuned by incorporating either saturated or unsaturated acyl chains in their triacylglycerol core structure. With this, we provide a first proof of principle for the applicability of fluorescently labelled triacylglycerols as tracers to monitor the dynamics of lipid oxidation, thus paving the way for novel discoveries in the area of lipid analytics.
Graphical Abstract