bluuebunny/crossref_metadata_2025_split huggingface dataset:
The efficient phasing and imputation pipeline of low‐coverage whole genome sequencing data using a high‐quality and publicly available reference panel in cattle
Authors: Zhang Zhuangbiao , Wang Ao , Hu Honghong , Wang Lulu , Gong Mian , Yang Qimeng , Liu Anguo , Li Ran , Zhang Huanhuan , Zhang Qianqian , Shah Ali Mujtaba , Wang Xihong , Wang Yachun , Liu Quanzhong , Gao Liutao , Zhang Zhipeng , Wang Congyong , Ma Yun , Cai Yudong , Jiang Yu 
Published: July 2023

AbstractLow‐coverage whole genome sequencing (lcWGS) has great potential to effectively genotype large‐scale population and to provide solid data for imputation; however, the time for imputation needs to be optimized. There is also no publicly available reference panel for whole genome selection in cattle. Here, we proposed a combination of Beagle v5.4 for phasing and GLIMPSE2 for imputation, which is fast and accurate for cattle lcWGS data. Furthermore, we established a multi‐breed reference panel with 61.8 million SNPs based on 2976 worldwide cattle, of which 1766 were bulls, by evaluating diversity and the size of the reference panel. The evaluation of imputation accuracy was conducted using new reference panel for both lcWGS and Bovine BeadChip data. The average concordance rate in Holstein was 99.6%, 99.6%, and 99.5% for 1X, 0.5X, and 0.1X lcWGS data, 99.5% and 99.0% for 777K and 50K chip data, and it was 98.8% for 1X lcWGS data in Simmental. We further investigated the factors affecting the imputation accuracy of lcWGS data and discovered that segmental duplication, structural variant, and guanine‐cytosine content were the top three factors. Interestingly, we found that 10 regions longer than 0.5 Mb showed low imputation accuracy enriched with immune function, such as 96.1% characterized genes in regions of chromosome 10, with more attention being paid on downstream immune‐related analysis. Our study provides the workflow of imputing lcWGS data and establishes the first high‐quality cattle reference panel with free access, which provides a resource to conduct subsequent large‐scale genome‐wide association studies and genomic selection.
Fluoride Anions: Unexploited but Effective Halogen Bond Acceptors
Authors: Daolio Andrea , Pizzi Andrea , Nayak Susanta K. , Dominikowska Justyna , Terraneo Giancarlo , Metrangolo Pierangelo , Resnati Giuseppe 
Published: July 2023

AbstractDue to their high electron density, fluoride anions can be considered the most effective halogen bond (HaB) acceptors among the halides. However, under common experimental conditions, F− uncommonly acts as HaB acceptor, expectedly as it is present in hydrated form. Herein we report that under specific crystallization conditions a hydrogen bond‐free F− functioning as donor of electron density can be obtained, with the formed HaBs constituting the driving force of the observed crystal packings. Computations confirm the strength of these HaBs compared to analogous interactions involving other halides.
Protective effect of Agaricus bisporus mushroom against maternal and fetal damage induced by lead administration during pregnancy in rats
Authors: Caetano Erika Leão Ajala , Frattes Camila da Cunha , Segato Talita Cristina Mena , Leite Fernanda Gomes , Pickler Thaisa Borim , de Oliveira Junior Jose Martins , Jozala Angela Faustino , Grotto Denise 
Published: July 2023

AbstractIntroductionLead (Pb) is a toxic pollutant, which can affect different tissues of the human body. The use of natural elements, as medicinal mushroom can reduce the toxic effects of Pb.ObjectiveWe evaluated, through preclinical tests, the oral co exposures to mushroom Agaricus bisporus (Ab) by gavage and Pb in drinking water, and the capability of Ab be a protective agent for both pregnant rats and their fetuses.MethodsFemale Wistar rats were divided into four groups (n = 5/group): Group I—Control; Group II—Ab 100 mg/kg; Group III—Pb 100 mg/L; Group IV—Ab +Pb −100 mg/kg +100 mg/L. Exposure was performed until the 19th day of gestation. On the 20th day, pregnant rats were euthanized, and the outcomes evaluated were weight gain; hematological profile; biochemical markers; oxidative stress markers; reproductive capacity; and embryo fetal development.ResultsThe characterization of mushrooms reveals them to be a valuable source of nutrients. However, Pb ingestion resulted in reduced weight gain and negative impacts on hematological and biochemical parameters. Fortunately, co administration of mushrooms helped to mitigate these negative effects and promote recovery. The mushroom also showed antioxidant activity, improving parameters of oxidative stress. In addition, Ab partially recovered the damage in fetal morphology and bone parameters.ConclusionOur findings indicated that the co administration of Ab improved the toxicity caused by Pb, and the mushroom could be used as a natural alternative as a protective/chelator agent.
Comparative study of the interaction mechanism of astilbin, isoastilbin, and neoastilbin with CYP3A4
Authors: Tao Yanzhou , Fan Yangyang , Wang Meizi , Wang Suqing , Cui Jing Jing , Lian Di , Lu Shuning , Li Li 
Published: July 2023

AbstractThe interactions of human CYP3A4 with three selected isomer flavonoids, such as astilbin, isoastilbin and neoastilbin, were clarified using spectral analysis, molecular docking, and molecular dynamics simulation. During binding with the three flavonoids, the intrinsic fluorescence of CYP3A4 was statically quenched in static mode with nonradiative energy conversion. The fluorescence and ultraviolet/visible (UV/vis) data revealed that the three flavonoids had a moderate and stronger binding affinity with CYP3A4 due to the order of the Ka1 and Ka2 values ranging from 104 to 105 L·mol−1. In addition, astilbin had the highest affinity with CYP3A4, then isoastilbin and neoastilbin, at the three experimental temperatures. Multispectral analysis confirmed that binding of the three flavonoids resulted in clear changes in the secondary structure of CYP3A4. It was found from fluorescence, UV/vis and molecular docking analyses that these three flavonoids strongly bound to CYP3A4 by means of hydrogen bonds and van der Waals forces. The key amino acids around the binding site were also elucidated. Furthermore, the stabilities of the three CYP3A4 complexes were evaluated using molecular dynamics simulation.
Fabrication and characterization of chlorhexidine gluconate loaded poly(vinyl alcohol)/45S5 nano‐bioactive glass nanofibrous membrane for guided tissue regeneration applications
Authors: Keçeciler‐Emir Ceren , Başaran‐Elalmiş Yeliz , Şahin Yeşim Müge , Buluş Erdi , Yücel Sevil 
Published: July 2023

AbstractPolymeric barrier membranes are used in periodontal applications to prevent fibroblastic cell migration into the cavities of bone tissue and to properly guide the proliferation of tissues. In this study, the fabrication, characterization, bioactivity, and in vitro biological properties of polyvinyl alcohol‐based nanofibrous membranes containing nano‐sized 45S5 bioactive glass (BG) loaded with chlorhexidine (CH) gluconate with biocompatible, bioactive, and antibacterial properties for using as dental barrier membranes were investigated. Nanofibrous membranes with an average fiber diameter, pore size, and porosity of 210 nm, 24.73 μm, and 12.42%, respectively, were loaded with 1% and 2% CH, and the release profile was investigated. The presence of BG in the membranes promoted fibroblastic proliferation and the presence of CH provided antibacterial properties. Nanofibrous membranes exhibit a high ability to restrict bacterial growth while fulfilling the necessary conditions for use as a dental barrier thanks to their low swelling rates, significant surface bioactivities, and appropriate degradation levels.
Cerebrospinal fluid metabolite alterations in patients with different etiologies, diagnoses, and prognoses of disorders of consciousness
Authors: Xu Long , Ge Qianqian , Lu Hezhen , Zhuang Yutong , Geng Xiaoli , Chen Xueling , Liu Xiaoyan , Sun Haidan , Guo Zhengguang , Sun Jiameng , Qi Feng , Niu Xia , Wang Aiwei , Sun Wei , He Jianghong 
Published: July 2023

AbstractIntroductionMedical management of disorders of consciousness (DoC) is a growing issue imposing a major burden on families and societies. Recovery rates vary widely among patients with DoC, and recovery predictions strongly influence decisions on medical care. However, the specific mechanisms underlying different etiologies, consciousness levels, and prognoses are still unclear.MethodsWe analyzed the comprehensive cerebrospinal fluid (CSF) metabolome through liquid chromatography‐mass spectrometry. Metabolomic analyses were used to identify the metabolic differences between patients with different etiologies, diagnoses, and prognoses.ResultsWe found that the CSF levels of multiple acylcarnitines were lower in patients with traumatic DoC, suggesting mitochondrial function preservation in the CNS, which might contribute to the better consciousness outcomes of these patients. Metabolites related to glutamate and GABA metabolism were altered and showed a good ability to distinguish the patients in the minimally conscious state and the vegetative state. Moreover, we identified 8 phospholipids as potential biomarkers to predict the recovery of consciousness.ConclusionsOur findings shed light on the differences in physiological activities underlying DoC with different etiologies and identified some potential biomarkers used for DoC diagnosis and prognosis.
Can innovation affect the relationship between Environmental, Social, and Governance issues and financial performance? Empirical evidence from the STOXX200 index
Authors: Doni Federica , Fiameni Marco 
Published: July 2023

AbstractInnovation represents one of the most important drivers in the business context. Drawing upon the research on corporate social responsibility (CSR), shared value, and innovation, this paper aims to analyze the relationship between Environmental, Social, and Governance (ESG, a form of CSR) sustainability policies and corporate financial performance (CFP) by investigating the mediating role of Innovation (i.e., investment in research and development, R&D). Our sample comprises 148 European companies belonging to the Euro Stoxx index in the period 2009–2014. For high‐innovation companies (HICs), we find positive relationships between some Social (S) issues and CFP and weaker linkages between Environmental (E) indicators and CFP. In contrast, Governance (G) issues (i.e., issues related to board structure and board function) negatively influence CFP. In contrast, for medium‐innovation companies (MICs), these relationships are absent and low‐innovation companies (LICs) show negative relationships. Adopting reporting frameworks or guidelines affects CFP only in HIC. We introduce an original interpretative model, which identifies innovation (R&D) as the main driver in corporate sustainability, particularly in light of Social issues related to the production of a good or service. In terms of managerial implications, we identify three key factors for effectively embedding ESG in organizations' policies: investment in product innovation, compliance with environmental regulations, and corporate choices on brands and channels of external communication.
High Density Poly(ionic liquid)s with Spatial Structure Regulation for Efficient Carbon Dioxide Cycloaddition
Authors: Zhao Qianmeng , Yao Xiaoqian , Su Qian , Deng Lili , Chen Jian , Li Yunong , Dong Li , Yang Zifeng , Cheng Weiguo 
Published: July 2023

AbstractThe synthesis of cyclic carbonate from CO2 and epoxide is one of the valid routes in line with atomic economy to achieve CO2 conversion. Combining the advantages of high activity and easy separation for heterogeneous catalytic reaction system, a series of heterogeneous catalysts poly(ionic liquid)s with high ionic density (HDPILs) were designed and synthesized. Looser structures and high ionic density were obtained by using muti‐center ionic liquids with different number of substituents as cross‐linking agents. Ply[PhSVIM]Br, the copolymerized HDPILs with six substituents on the benzene ring was optimal. The catalyst exhibited excellent catalytic performance for CO2 cycloaddition with 98 % conversion and 99 % selectivity under optimal conditions. These HDPILs have comparable catalytic activity to homogeneous catalysts and convenient product separability. Particularly, combining XPS and DFT, a structural performance relationship was revealed, the multi‐center ionic liquids used instead of the traditional crosslinking agent as the polymeric backbone can contribute to the reduction of the anion and cation binding energy (BE) and freeing of Br−, which leads to efficient catalytic activity. This study provides a novel strategy for developing a highly efficient catalysts for CO2 conversion to high value products.
Application of stable consistency wavelength in optimizing gasoline RON near‐infrared analysis model transfer
Authors: Wang Hong‐hong , Yuan Hui , Hu Yun‐chao , Xiong Zhi‐xin , Liu Zhi‐jian , Wang Ying , Huang Hao‐ran 
Published: July 2023

AbstractThe purpose of model transfer is to solve the problem that multivariate calibration models cannot be shared among different near‐infrared spectrometers. Taking gasoline as the research object, the transfer analysis of its octane number model was carried out. The gasoline samples collected by two near‐infrared spectrometers of the same type were used as the research object. The screening wavelengths with consistent and stable signals (SWCSS) combined with competitive adaptive reweighted sampling (CARS), uninformative variable elimination (UVE), and successive projections algorithm (SPA) were used to reduce the adverse effects of invalid wavelengths in the SWCSS method; therefore, the analysis ability of the master model to the slave samples was improved. Partial least squares regression (PLSR) models based on SWCSS‐UVE, SWCSS‐CARS, and SWCSS‐SPA algorithms were established, and comparison was made between their analytical capabilities for slave samples and those of SWCSS, direct standardization (DS) algorithm , piecewise direct standardization (PDS) algorithm, and slope/bias (S/B) algorithm. The results shown that the SWCSS‐UVE and SWCSS‐CARS methods can be used to establish models from the 231 and 6 wavelengths selected from the consistent wavelengths, respectively. The root mean square error of prediction (RMSEP) of the gasoline octane number (RON) content of the direct analysis of the spectrum measured by the slave machine was reduced from 5.7490 to 0.3226 and 0.3250, respectively, which was better than the single SWCSS and DS, PDS, and SWCSS‐SPA methods, and was close to the model transfer accuracy of the S/B algorithm. The transfer accuracy of SWCSS‐UVE and SWCSS‐CARS was not much different, but the wavelength variable involved in the model transfer of the latter was much smaller than that of the former, and the AIC value of SWCSS‐CARS was −59.59, which was much smaller than the akaike information criterion (AIC) value of SWCSS‐UVE 398.42.
A Saddle‐Shaped Expanded Porphyrinoid Fitting C60**
Authors: Maulbetsch Theo , Frech Philipp , Scheele Marcus , Törnroos Karl W. , Kunz Doris 
Published: July 2023

AbstractWe present the synthesis of a new type of an expanded porphyrinoid macrocycle with a saddle‐shaped morphology and its complexation of C60 guest molecules. The new macrocycle contains four carbazole and four triazole moieties and can be readily synthesized via a copper‐catalyzed click reaction. It shows specific photo‐physical properties including fluorescence with a high quantum yield of 60 %. The combination of the saddle‐shaped geometry with the expanded π‐system allows for host–guest interactions with C60 in a stacked polymer fashion. Evidence for the presence of a host–guest complex is provided both in solution by NMR spectroscopy and in the solid state by X‐ray structure analysis.
Expansion of a Synthesized Library of N‐Benzyl Sulfonamides Derived from an Indole Core to Target Pancreatic Cancer
Authors: Hopkins Megan D. , Costello Ian J. , Brandeburg Zachary C. , Slay Emily L. , Zanders Levi A. , Dunn Caroline E. , Derewonko Carina A. , Davitt Colin L. , Reeder Madison A. , Prichard Kate , Chiew Beatrice , McCluskey Adam , Sheaff Robert J. , Lamar Angus A. 
Published: July 2023

AbstractIn an effort to further investigate previously observed activity of indolyl sulfonamides towards pancreatic cancer cell lines, a library of 44 compounds has been synthesized. The biological activity of the compounds has been determined using two different screening assay techniques against 7 pancreatic cancer cell lines and 9 non‐pancreatic cancer cell lines. In the first assay, the cytotoxicity of the compounds was evaluated using a traditional (48 hour compound exposure) method. An in silico investigation was conducted to determine if the compounds might be inducing cell death by inhibiting the S100A2‐p53 protein‐protein interaction. In the second assay, the potential role of the compounds as metabolic inhibitors of ATP production was evaluated using a rapid screening (1–2 hour compound exposure) method. IC50 values of the hit compounds were obtained and four compounds displayed sub‐micromolar potency against PANC‐1 cells. The investigation has provided several compounds that display selective in vitro activity toward pancreatic cancer that warrant further development.
Reversible Photobleaching of Silver Clusters in Silica‐Based Glass under Ultraviolet Irradiation
Authors: Mironov Leonid Yu. , Marasanov Dmitriy V. , Sgibnev Yevgeniy M. , Kulpina Ekaterina V. , Parfenova Alina D. , Slobozhaninov Artem A. , Sannikova Mariia D. , Kharisova Rufina D. , Kolesnikov Ilya E. , Zhizhin Evgeniy V. , Koroleva Aleksandra V. 
Published: July 2023

AbstractInorganic glasses doped with luminescent silver clusters are promising materials for photonic applications as white light generation, optical data storage, and spectral conversion. This work reports the photostability study of luminescent silver clusters dispersed in silica‐based glass under continuous ultraviolet irradiation. The photobleaching process model is proposed and the quantum yield of photobleaching is derived from the experimental data. The proposed mechanism of photobleaching is photoionization of silver clusters. Degradation of cluster luminescence is reversible and restores after the heat treatment, indicating the possibility to release trapped electrons and return the initial charge state of clusters. The effect of heat treatment temperature on the luminescence restoration is studied, the amount of restored luminescent clusters depends linearly on the heat treatment temperature.
Selective Depolymerization of Lignin Towards Isolated Phenolic Acids Under Mild Conditions
Authors: Peng Wenbo , Bao Hanxi , Wang Yigui , Cote Elizabeth , Sagues William J , Hagelin‐Weaver Halena , Gao Ji , Xiao Dequan , Tong Zhaohui 
Published: July 2023

AbstractThe selective transformation of lignin to value‐added biochemicals (e. g., phenolic acids) in high yields is incredibly challenging due to its structural complexity and many possible reaction pathways. Phenolic acids (PA) are key building blocks for various aromatic polymers, but the isolation of PAs from lignin is below 5 wt.% and requires harsh reaction conditions. Herein, we demonstrate an effective route to selectively convert lignin extracted from sweet sorghum and poplar into isolated PA in a high yield (up to 20 wt.% of lignin) using a low‐cost graphene oxide‐urea hydrogen peroxide (GO‐UHP) catalyst under mild conditions (<120 °C). The lignin conversion yield is up to 95 %, and the remaining low molecular weight organic oils are ready for aviation fuel production to complete lignin utilization. Mechanistic studies demonstrate that pre‐acetylation allows the selective depolymerization of lignin to aromatic aldehydes with a decent yield by GO through the Cα activation of β‐O‐4 cleavage. A urea‐hydrogen peroxide (UHP) oxidative process is followed to transform aldehydes in the depolymerized product to PAs by avoiding the undesired Dakin side reaction due to the electron‐withdrawing effect of the acetyl group. This study opens a new way to selectively cleave lignin side chains to isolated biochemicals under mild conditions.
Light‐driven Transformation of Carbon Monoxide into Hydrocarbons using CdS@ZnS : VFe Protein Biohybrids
Authors: Ding Yuchen , Lee Chi Chung , Hu Yilin , Ribbe Markus M. , Nagpal Prashant , Chatterjee Anushree 
Published: July 2023

AbstractEnzymatic Fisher‐Tropsch (FT) process catalyzed by vanadium (V)‐nitrogenase can convert carbon monoxide (CO) to longer‐chain hydrocarbons (>C2) under ambient conditions, although this process requires high‐cost reducing agent(s) and/or the ATP‐dependent reductase as electron and energy sources. Using visible light‐activated CdS@ZnS (CZS) core‐shell quantum dots (QDs) as alternative reducing equivalent for the catalytic component (VFe protein) of V‐nitrogenase, we first report a CZS : VFe biohybrid system that enables effective photo‐enzymatic C−C coupling reactions, hydrogenating CO into hydrocarbon fuels (up to C4) that can be hardly achieved with conventional inorganic photocatalysts. Surface ligand engineering optimizes molecular and opto‐electronic coupling between QDs and the VFe protein, realizing high efficiency (internal quantum yield >56 %), ATP‐independent, photon‐to‐fuel production, achieving an electron turnover number of >900, that is 72 % compared to the natural ATP‐coupled transformation of CO into hydrocarbons by V‐nitrogenase. The selectivity of products can be controlled by irradiation conditions, with higher photon flux favoring (longer‐chain) hydrocarbon generation. The CZS : VFe biohybrids not only can find applications in industrial CO removal for high‐value‐added chemical production by using the cheap, renewable solar energy, but also will inspire related research interests in understanding the molecular and electronic processes in photo‐biocatalytic systems.
Design of a 21‐level multilevel inverter with minimum number of devices count
Authors: Karakılıç Murat , Hataş Hasan , Nuri Almalı M. 
Published: July 2023

SummaryMultilevel inverters (MLIs) have attracted the attention of researchers for their needs in industrial applications, renewable energy systems, and electric vehicles. MLIs require a large number of power electronic components to synthesize higher levels at the output voltage. However, overuse of power electronic devices increases the complexity, losses, and cost of MLIs. In this study, a new MLI has been proposed with a reduced number of power switches. The basic unit of the proposed MLI comprises only three independent DC sources and 10 switches (eight unidirectional and two bidirectional) to produce 21 levels at the output voltage waveform. The nearest level control (NLC) modulation method has been used to produce gate pulses. Furthermore, three extension topologies have been proposed to generate a higher number of levels, and the extension parameters have been compared with recently introduced and conventional topologies. The comparative study shows that the proposed MLI topology requires fewer components in terms of power electronics parameters than the others. On the other hand, the presented first extension study that can be used for all non‐extendable basic units is one of the prominent values of the study. Simulation studies showing modulation methods, switching patterns, and signal outputs were performed with Matlab/Simulink. A prototype of the proposed main module has been realized and tested in the laboratory with an FPGA processing board. Experimental results have been verified with simulation results, and the performance of the proposed topology has been proven.