bluuebunny/crossref_metadata_2025_split huggingface dataset:
Solid‐state quantum chemistry with ΘΦ (ThetaPhi): Spin‐liquids, superconductors, and magnetic superstructures made computationally available
Authors: Tchougréeff Andrei , Plekhanov Evgeny , Dronskowski Richard 
Published: May 2021

AbstractWe present a standalone ΘΦ (ThetaPhi) package capable to read the results of ab initio DFT/PAW quantum‐chemical solid‐state calculations processed through various tools projecting them to the atomic basis states as an input and to perform on top of this an analysis of so derived electronic structure which includes (among other options) the possibility to obtain a superconducting (Bardeen‐Cooper‐Schrieffer, BCS), spin‐liquid (resonating valence bond, RVB) states/phases as solutions of the electronic structure problem along with the magnetically ordered phases with an arbitrary pitch (magnetic superstructure) vector. Remarkably, different solutions of electronic‐structure problems come out as temperature‐dependent (exemplified by various superconducting and spin‐liquid phases) which feature is as well implemented. All that is exemplified by model calculations on 1D chain, 2D square lattice as well as on more realistic superconducting doped graphene, magnetic phases of iron, and spin‐liquid and magnetically ordered states of a simplest nitrogen‐based copper pseudo‐oxide, CuNCN, resembling socalled metal‐oxide framework (MOF) phases by the atomic interlinkage.
Dysregulated circ_0004913, circ_0008160, circ_0000517, and their potential as biomarkers for disease monitoring and prognosis in hepatocellular carcinoma
Authors: Li Xiaoqian , Yang Jun , Yang Xuefeng , Cao Ting 
Published: May 2021

AbstractObjectiveCircular RNA_0004913 (circ_0004913), circular RNA_0008160 (circ_0008160), and circular RNA_0000517 (circ_0000517) are shown to be dysregulated in HCC tissues and cell lines, and also show potential in regulating hepatocellular carcinoma (HCC) pathogenesis. This current study attempted to find possible associations of circ_0004913, circ_0008160, and circ_0000517 with clinical features and prognosis of HCC patients.MethodsA hundred and fifty HCC patients who received hepatectomy were retrospectively reviewed, and their resected specimens including tumor tissues and paired adjacent tissues were obtained, in which the circ_0004913, circ_0008160, and circ_0000517 expressions were detected. Overall survival (OS) data were collected according to the clinical visit records.ResultsCirc_0004913 (p < 0.001) and circ_0008160 (p < 0.001) were downregulated, while circ_0000517 (p < 0.001) was upregulated in tumor tissue compared with paired adjacent tissue. Additionally, tumor circ_0004913 was negatively associated with largest tumor size (p = 0.009) and Barcelona clinic liver cancer (BCLC) stage (p = 0.020), while tumor circ_0008160 and circ_0000517 were not correlated with any clinicopathological features of HCC patients (all p > 0.05). Tumor circ_0004913 high expression was associated with prolonged OS in total HCC patients (p = 0.008) and in subgroup of patients with largest tumor size <5 cm (p = 0.008). Tumor circ_0008160 high expression was correlated with longer OS in patients with BCLC stage B (p = 0.026). Univariate Cox's analysis disclosed that tumor circ_0004913 high expression was correlated with longer OS; while after adjustment by multivariate Cox's analysis, it failed to predict OS independently.ConclusionCirc_0004913 was downregulated in tumor tissue and may serve as a biomarker for evaluating disease severity and prognosis in HCC patients.
Airway epithelial integrin β4‐deficiency exacerbates lipopolysaccharide‐induced acute lung injury
Authors: Jiang Wang , Wang Jin‐Mei , Luo Jin‐Hua , Chen Yu , Pi Jiao , Ma Xiao‐Di , Liu Cai‐Xia , Zhou Yang , Qu Xiang‐Ping , Liu Chi , Liu Hui‐Jun , Qin Xiao‐Qun , Xiang Yang 
Published: May 2021

AbstractAirway epithelial cells, the first barrier of the respiratory tract, play an indispensable role in innate immunity. Integrin β4 (ITGB4) is a structural adhesion molecule that is involved in the pathological progression of acute inflammatory diseases and is downregulated in asthmatic patients. Research has shown that endothelial ITGB4 has proinflammatory properties in acute lung injury (ALI). However, the role of epithelial ITGB4 in a murine ALI model is still unknown. This study investigated the role of ITGB4 in lipopolysaccharide (LPS)‐induced ALI. We found that ITGB4 in the airway epithelium had remarkably increased after the introduction of LPS in vivo and in vitro. Then, we constructed airway epithelial cell‐specific ITGB4 knockout (ITGB4−/−) mice to study its role in ALI. At a time point of 12 h after the tracheal injection of LPS, ITGB4−/− mice showed increased macrophages (mainly M1‐type macrophages) and neutrophil infiltration into the lungs; inflammation‐related proteins including interleukin (IL)‐6, tumor necrosis factor, and IL‐17A were significantly elevated compared to their levels in ITGB4+/+ mice. Furthermore, we investigated the role of ITGB4 in the anti‐inflammatory response. Intriguingly, in the ITGB4−/− + LPS group, we found significantly reduced expression of anti‐inflammatory factors, including IL‐10 messenger RNA (mRNA) and ARG‐1 mRNA. We also observed that monocyte chemotactic protein (MCP‐1) increased significantly both in vivo and in vitro. Airway epithelium activates macrophages, most likely driven by MCP‐1, which we confirmed in the coculture of epithelia and macrophages. These phenomena indicate that ITGB4 in airway epithelial cells plays an important role in the process of inflammation and activation of macrophages in ALI. Overall, these data demonstrated a novel link between airway epithelial ITGB4 and the inflammatory response in LPS‐induced ALI.
The list linear arboricity of graphs
Authors: Kim Ringi , Postle Luke 
Published: May 2021

AbstractA linear forest is a forest in which every connected component is a path. The linear arboricity of a graph is the minimum number of linear forests of covering all edges. In 1980, Akiyama, Exoo, and Harary proposed a conjecture, known as the Linear Arboricity Conjecture (LAC), stating that every ‐regular graph has linear arboricity . In 1988, Alon proved that the LAC holds asymptotically. In 1999, the list version of the LAC was raised by An and Wu, which is called the List Linear Arboricity Conjecture. In this article, we prove that the List Linear Arboricity Conjecture holds asymptotically.
Synthesis of methyl 1,5‐diaryl‐1H‐pyrrole‐2‐carboxylates via acid‐catalyzed ring‐opening/ring‐closure sequence
Authors: Huang Long , Luo Chenghao , Xu Panpan , Liu Bing , Zhang Duntie , Zhang Jing , Pang Denghong , Gong Yuefa 
Published: May 2021

AbstractA facile synthesis of methyl 1,5‐diaryl‐1H‐pyrrole‐2‐carboxylates was reported in this article. Acid‐catalyzed reaction of methyl 2‐aroyl‐1‐phenoxycyclopropanecarboxylates with aromatic amines underwent smoothly to give methyl 1,5‐diaryl‐1H‐pyrrole‐2‐carboxylates in high to excellent yields under mild conditions.
Fetal Crown–Chin Length to Crown–Rump Length Ratio as a Prenatal Sonographic Marker for Triploidy at First Trimester
Authors: Yang Xin , Li Yingsi , Wu Siqi , Du Kun , Li Dongzhi , Liao Can 
Published: May 2021

ObjectivesTo investigate the ratio of Crown to Chin length (CCL) to Crown–rump length (CRL) between triploid and normal fetuses at first trimester and establish a reference range of fetal CCL/CRL ratio.MethodsThree hundred and twenty‐five normal and 12 triploid fetuses were reviewed in this study. The image of fetal Crown–rump length (CRL) was acquired retrospectively. CCL and CRL were measured offline by two experienced sonographers, we obtained each averaged value of CCL and CRL as the final data for analysis. A normal range of CCL was established and CCL/CRL ratio was analyzed in normal and triploid fetuses.ResultsIn 325 normal fetuses, CCL increased with gestational age following a linear trend from 20 mm at a CRL of 45–36 mm at a CRL of 84 mm (CCL (mm) = 3.65 + 0.38 CRL, R2 = 0.821, P = .000). The CCL/CRL ratio decreased with gestational age from a mean of 0.46 at a CRL of 45 mm to 0.41 at a CRL of 84 mm (PML/CRL = 0.502–0.001 CRL, R2 = 0.093, P = .000). All 12 triploid fetuses had a CCL/CRL ratio above the 95th percentile. When the 95th percentile are used as cutoff values, the detection rate, false‐positive rate, and the positive likelihood ratio are 100%, 5%, and 20, respectively.ConclusionsThe present study demonstrates that fetal CCL/CRL ratio can be used and effective ultrasound marker in screening for triploidy during the first trimester.
A simplified subsurface soil salinity estimation using synergy of SENTINEL‐1 SAR and SENTINEL‐2 multispectral satellite data, for early stages of wheat crop growth in Rupnagar, Punjab, India
Authors: Tripathi Akshar , Tiwari Reet Kamal 
Published: May 2021

AbstractSoil salinity has become a highly disastrous phenomenon responsible for crop failure worldwide, especially in countries with low farmer incomes and food insecurity. Soil salinity is often due to water accumulation in fields caused by improper flood irrigation whereby plants take up the water leaving salts behind. It is, however, the subsurface soil salinity that affects plant growth. This soil salinity prevents further water intake. There have been very few studies conducted for subsurface soil salinity estimation. Therefore our study aimed to estimate subsurface soil salinity (at 60 cm depth) for the early stage of wheat crop growth in a simplified manner using freely available satellite data, which is a novel feature and prime objective in this study. The study utilises SENTINEL‐1 SAR (synthetic aperture RADAR) data for backscatter coefficient generation, SENTINEL‐2A multispectral data for NDSI (normalised differential salinity index) generation and on‐ground equipment for direct collection of soil electrical conductivity (EC). The data were collected for two dates in November and December 2019 and one date in January 2020 during the early stage of wheat crop growth. The dates were selected keeping in mind the satellite pass over the study area of Rupnagar on the same day. Ordinary least squares regression was used for modelling which gave R2‐statistics of 0.99 and 0.958 in the training and testing phase and root mean square error (RMSE) of 1.92 and mean absolute error (MAE) of 0.78 in modelling for soil salinity estimation.
Biochemical basis of resistance to pod borer (Helicoverpa armigera) in Australian wild relatives of pigeonpea
Authors: Vanambathina Prameela , Rachaputi Rao C. N. , Sultanbawa Yasmina , Phan Anh Dao Thi , Henry Robert J. , Brier Hugh 
Published: May 2021

AbstractThe domestication of pigeonpea has severely impacted the intrinsic host‐plant resistance (HPR) to pest and diseases, particularly pod borer (Helicoverpa armigera hubner). This study with 41 Australian wild Cajanus genotypes and interspecific hybrids demonstrated a high level of resistance to H. armigera in the accessions of Cajanus acutifolius, C. latisepalus, C. lanceolatus, C. pubescens, and C. reticulatus var. reticulatus. Significant variation in herbivory development and mortality (P < 0.001) was observed in the wild accessions and their hybrids in response to feeding on leaves. A strong positive relationship (R2 = 0.69, P < 0.001) between total phenolic compounds (TPC) and the HPR was observed. Australian wild genotypes demonstrated the role of TPC and the absence of certain flavonoids such as rutin and quercetin in resistant genotypes. The detached leaf bioassay technique separated the wild and domesticated accessions into wild resistant, with herbivory weight difference (HWD) (Day 7–Day 1) ranging between −27 ‐ 104 mg, wild susceptible, with HWD ranging between 124 ‐ 207 mg and domesticated susceptible, with HWD ranging from 208 ‐ 300 mg. Similarly, based on TPC, accessions were also categorised into wild high TPC, with TPC ranging between 32.3 ‐ 42.5 GAE mg/g DW, and wild low TPC had only 17.2–24.8 GAE mg/g DW. Low TPC concentrations were found in domesticated pigeonpea, with 10.7–17.6 GAE mg/g DW. The presence of very high concentrations of the flavone isoorientin, an important antioxidant implicated in the intracellular defence mechanism of cancer therapy, was identified for the first time in wild species of pigeonpea.
In silico Studies on the Interaction between Mpro and PLpro From SARS‐CoV‐2 and Ebselen, its Metabolites and Derivatives
Authors: Nogara Pablo Andrei , Omage Folorunsho Bright , Bolzan Gustavo Roni , Delgado Cássia Pereira , Aschner Michael , Orian Laura , Teixeira Rocha João Batista 
Published: May 2021

AbstractThe COVID‐19 pandemic caused by the SARS‐CoV‐2 has mobilized scientific attention in search of a treatment. The cysteine‐proteases, main protease (Mpro) and papain‐like protease (PLpro) are important targets for antiviral drugs. In this work, we simulate the interactions between the Mpro and PLpro with Ebselen, its metabolites and derivatives with the aim of finding molecules that can potentially inhibit these enzymes. The docking data demonstrate that there are two main interactions between the thiol (−SH) group of Cys (from the protease active sites) and the electrophilic centers of the organoselenium molecules, i. e. the interaction with the carbonyl group (O=C…SH) and the interaction with the Se moiety (Se…SH). Both interactions may lead to an adduct formation and enzyme inhibition. Density Functional Theory (DFT) calculations with Ebselen indicate that the energetics of the thiol nucleophilic attack is more favorable on Se than on the carbonyl group, which is in accordance with experimental data (Jin et al. Nature, 2020, 582, 289–293). Therefore, organoselenium molecules should be further explored as inhibitors of the SARS‐CoV‐2 proteases. Furthermore, we suggest that some metabolites of Ebselen (e. g. Ebselen diselenide and methylebselenoxide) and derivatives ethaselen and ebsulfur should be tested in vitro as inhibitors of virus replication and its proteases.
Apostichopus japonicus Oligopeptide Induced Heterogeneity in the Gastrointestinal Tract Microbiota and Alleviated Hyperuricemia in a Microbiota‐Dependent Manner
Authors: Lu Chenyang , Tang Shasha , Han Jiaojiao , Fan Siqing , Huang Yumeng , Zhang Zhen , Zhou Jun , Ming Tinghong , Li Ye , Su Xiurong 
Published: May 2021

ScopeThis study aims to investigate the protective effect of Apostichopus japonicus oligopeptide (AJOP) on hyperuricemia, demonstrate the modulation of the gastrointestinal tract (GIT) microbiota, and clarify the underlying microbiota‐dependent mechanism.Methods and ResultsHyperuricemic mice treated with AJOP and subjected to corresponding fecal microbiota transplantation (FMT) are used to observe the beneficial effects of AJOP and microbiota. Gene transcriptions are measured using quantitative real‐time PCR. The GIT (stomach, colon, cecum, and feces) microbiota is analyzed by 16S rDNA sequencing and the short‐chain fatty acids are detected using GC‐MS. Dietary administration of AJOP significantly alleviates hyperuricemia, regulates uric acid metabolism, inhibites the activation of the NLRP3 inflammasome and NF‐κB‐related signaling pathway, and restores m6A methylation levels. In addition, substantial heterogeneity is observed in GIT microbiota. Furthermore, FMT effectively alleviates hyperuricemia in mice by selectively regulating the corresponding pathways associated with AJOP treatment, indicating that the mechanism underlying the protective effects of AJOP is partly microbiota‐dependent.ConclusionThis study demonstrates that AJOP exerts a protective effect on hyperuricemic mice by regulating uric acid metabolism, resulting in substantial heterogeneity among the GIT microbiota, thus mediating the beneficial effects in a microbiota‐dependent manner.
Chemical, thermal, and mechanical properties and ultraviolet transmittance of novel nano‐hydroxyapatite/polyethylene terephthalate milk bottles
Authors: Demirel Bilal , İnaner Nihat B. , Gezer Derya U. , Daver Fugen , Yaras Ali , Akkurt Fatih 
Published: May 2021

AbstractPolyethylene terephthalate (PET)/nano‐hydroxyapatite (nHAp) composite granules were obtained using twin‐screw extruder. Preforms were prepared by injection molding and then PET/nHAp bottles were produced by blow molding. For PET bottles with nHAp, the migration amounts of carboxylic acid (COOH), acetaldehyde (AA), diethylene glycol (DEG), and isophthalic acid (IPA); glass transition temperature (Tg); melting temperature (Tm); and the maximum crystallization temperature (Tcry) were measured. The load‐carrying capacity, burst strength, stress cracking, and regional material distribution tests were carried out on the bottles. X‐ray diffraction, scanning electron microscopy, Fourier transform infrared spectroscopy, differential scanning calorimetry, and ultraviolet transmittance analyses were conducted to explain the changes in mechanical, chemical, physical properties, and light transmission of bottles. It was found out that the COOH amount increased and the AA content decreased with increasing nHAp amount. On the other hand, no change was observed in the amounts of DEG and IPA. Although the mechanical properties such as load‐carrying capacity and burst strength of the bottles have improved, it has been determined that the standard environmental stress crack resistance test procedure cannot be applied to such a composite. Experimental findings indicate that nHAp disrupts the chemical structure of PET and it isolates harmful chemicals such as AA by forming intermolecular bonds. Moreover, with the addition of up to 0.8% nHAp, PET bottles block the light transmission approximately 80% within 400–700 nm wave length zone. The study demonstrates that the PET/nHAp composite bottles can be used in the food industry, particularly in the packaging of milk and milk products which are vulnerable to light exposure.
A poly(carbazole‐alt‐fluorene) π‐conjugated polymer bearing thiophenyl benzimidazole: synthesis, characterization and fluorescence recognition of metal ions and cysteine
Authors: Liu Kuan , Wei Yuhan , Xu Jinyao , Qiu Lingfei , Hu Shaping , Wan Jiayi , Feng Juhua 
Published: May 2021

AbstractA novel conjugated polymer PFCZ‐IM containing 2‐(thiophen‐2‐yl)‐1H‐benzo[d]imidazole units was synthesized and characterized. The basic photophysical properties of the polymer and its fluorescence recognition behaviors toward metal ions and amino acids were investigated. In the study of the response of metal ions, PFCZ‐IM had high sensitivity to Fe3+, Ag+ and Cu2+, which significantly quenched the fluorescence of the polymer. The binding of the 2‐(thiophen‐2‐yl)‐1H‐benzo[d]imidazole moiety to Cu2+ was investigated by density functional theory calculation. Interestingly, [PFCZ‐IM‐Cu2+] also exhibited outstanding characteristics of fluorescence ‘turn on’ in the presence of cysteine (Cys), as the interaction between Cu2+ and Cys caused the polymer to dissociate from the complex. In particular, addition of 30 μmol L–1 of Cys can increase the Cu2+‐quenching fluorescence of PFCZ‐IM by 34.8 times with short response time, demonstrating that [PFCZ‐IM‐Cu2+] has tremendous potential in the actual detection of Cys. This polymer is expected to be utilized for dual fluorescence detection of specific metal ions and Cys. © 2021 Society of Industrial Chemistry.
Study of castor oil‐based auxetic polyurethane foams for cushioning applications
Authors: Vinay Chaithanya V , Varma DS Mohan , Chandan Mohammed R , Sivabalan Ponsubha , Jaiswal Amit K , Swetha Sai , Sionkowska Alina , Kaczmarek Beata 
Published: May 2021

AbstractThis work involves the study of mechanical and antibacterial properties of auxetic polyurethane (APU) foams synthesized using castor oil (CO) to ascertain their suitability as seat cushions in wheelchairs. Firstly, CO‐based PU foams (PU‐CO) were synthesized by substituting 25% synthetic polyol with CO in a polyol blend. Conventional PU foams and PU‐CO foams were then converted to auxetic foams using triaxial compression and heating. The chemical composition, microstructure and thermal, mechanical and antibacterial properties of the foams were analyzed. It was found that addition of CO improved the antibacterial and mechanical properties of the foams. CO‐based APU (CO‐APU) foams showed highest compression strength and storage modulus. An increase in thermal stability of PU‐CO was also observed as compared to PU foams. These CO‐APU foams could be a better alternative to conventional PU foams for wheelchair seat cushions and in hospital bed applications. © 2021 Society of Industrial Chemistry.
Output feedback based PD‐type robust iterative learning control for uncertain spatially interconnected systems
Authors: Tao Hong‐Feng , Zhou Long‐Hui , Hao Shoulin , Paszke Wojciech , Yang Hui‐Zhong 
Published: May 2021

AbstractSpatially interconnected systems (SISs) are formed by a chain of subsystems or units with the same or similar structure, all of which directly interact with their neighbors. For robust tracking of SISs subject to both polytopic uncertainty and external disturbances, a PD‐type iterative learning control (ILC) algorithm integrated with real‐time output feedback is proposed in the absence of accurate state measurement. By lifting along the spatial variable, the SISs are first transformed into an equivalent one‐dimensional (1D) state‐space model. Then, the transformed 1D system, together with the learning law, is reformulated as an equivalent discrete repetitive process model. Based on the Lyapunov theory, sufficient conditions in terms of bilinear matrix inequalities (BMIs) are established to ensure the robust stability of the resulting ILC system along the trial. To circumvent computation problem of BMIs, a two‐stage heuristic approach is developed to derive ILC gains iteratively. Finally, the validity of the proposed method is verified by the comparative simulation of temperature distribution model of the metal rod.
Proposition of an ontology to support product service systems of systems engineering
Authors: Fakhfakh Sarra , Jankovic Marija , Hein Andreas M. , Chazal Yann , Dauron Alain 
Published: May 2021

AbstractThe venue of new technologies such as autonomous vehicles implies the design not only of the product but also of services related to it. These systems are known as Product Service Systems (PSS). Moreover, they are not only PSS but also System of Systems (SoS). Up till now, research has been addressing the design of PSS and SoS separately. The PSS literature focuses mainly on the product servitization and the increasing heterogeneity of PSS elements. On the other hand, the SoS literature focuses on the relationships between SoS constituent systems and their management. Both research domains propose systems modeling approaches and systems architectural patterns independently according to PSSs and SoS development contexts. In order to address this gap and support PSSoS design and development, there is a need to identify necessary data, the PSSoS ontology. The proposed ontology is developed with the Unified Modeling Language (UML) and is structured in four views: the stakeholder view, the service view, the systems view, and the operational view. The proposed model has been validated by nine industrial experts as well as five industrial projects; and is illustrated via the case of Plug&Charge within one of the major automotive French constructors.