bluuebunny/crossref_metadata_2025_split huggingface dataset:
Design, Synthesis, and Bioactivity of Eighteen Novel 2H‐1,4‐Benzoxazin‐3(4H)‐one Containing a Propanolamine Moiety
Authors: Rao Jia‐Rui , Zhou Yu‐Feng , Zhang Xin , Zhao Xing‐Li 
Published: August 2022

AbstractTo develop a novel skeleton for broad‐spectrum pesticides with high‐efficiency against tea tree diseases, a series of aniline 2H‐1,4‐benzoxazin‐3(4H)‐one derivatives containing a propanolamine structure was synthesized and confirmed by 1H‐NMR, 13C‐NMR, 19F‐NMR, HRMS, and single‐crystal diffraction analysis. Bioactivities were evaluated against tobacco mosaic virus (TMV, the model virus), three kinds of bacteria, and five typical plant fungi. Bioassay results showed that compound 2i (EC50=395.05 μg/mL) had the best curative activity against TMV, 3d (EC50=45.70 μg/mL) had the best inhibitory activity against Pseudomonas syringae pv. Actinidiae, and 3a (EC50=13.53 μg/mL) had the best inhibitory activity against Pestalotiopsis trachicarpicola. Scanning electron microscope morphological observation of P. trachicarpicola treated with 0, 100, and 200 μg/mL 3a revealed dried, flattened and folded outer walls of the hyphae at higher concentrations, leading to inhibition of fungal growth. The broad‐spectrum bioactivities (against viruses, bacteria and fungi) of this series of target compounds indicate that these 2H‐1,4‐benzoxazin‐3(4H)‐one derivatives containing a propanolamine moiety are potential skeletons for developing pesticides with wide‐ranging activities against various tea tree diseases.
Ursane and 24‐Noroleanane‐Type Triterpenoids with Anti‐HIV Activity from the Twigs and Leaves of Antirhea chinensis
Authors: Cui Jiao‐Jiao , Han Ying‐Shan , Zhou Bin , Yue Jian‐Min 
Published: August 2022

AbstractInvestigations on the twigs and leaves of Antirhea chinensis have led to the discovery of two undescribed pentacyclic triterpenoids (1 and 2) and nine known analogs. Compounds 1 and 2, each assigned as the ursane and 24‐noroleanane‐type triterpenoids, featuring similar oxidation pattern of 3β,6β,19α‐trihydroxy‐28‐carboxyl. Their structures were elucidated via comprehensive analyses of spectroscopic data. Compound 1 displayed potent anti‐HIV activity (EC50=1.24 μM) and high selectivity index (SI >32.3).
Identification of apple cultivars hypoallergenic for birch pollen‐allergic individuals by a multidisciplinary in vitro and in vivo approach
Authors: Strobl Maria R. , Vollmann Ute , Eckl‐Dorna Julia , Radakovics Astrid , Ibl Verena , Schnurer Madeleine , Brenner Martin , Dermendjiev Georgi , Weckwerth Wolfram , Neumüller Michael , Frommlet Florian , Demir Hilal , Bublin Merima , Müller Christian , Bohle Barbara 
Published: August 2022

AbstractBackgroundBirch pollen‐related apple allergy is the most frequent IgE‐mediated food allergy in Central‐Northern Europe with Mal d 1 as major allergen. Its concentration in apples varies with the cultivar and storage time. Year‐round appealing, hypoallergenic cultivars still are needed to satisfy the nutritional needs of affected individuals. We characterized three promising cultivars by multidisciplinary in vitro assays including long‐term storage and by clinical challenges of allergic individuals before and after the birch pollen season.MethodsProteins were extracted from fruits of ‘Santana’, ‘Golden Delicious’ (GD), and three genuine cultivars in November 2018 and April 2019. Mal d 1‐levels were analysed by mass spectrometry, SDS‐PAGE, immunoblotting, competitive ELISA, and basophil activation tests. Twenty‐eight allergic individuals underwent single‐blinded open food challenges and skin testing with the cultivars and birch pollen in November 2018 and May 2019. Allergen‐specific IgE‐levels were determined.ResultsAfter storage all cultivars except ‘Santana’ were of appealing appearance and taste. Their Mal d 1 content had increased, also reflected by significantly amplified basophil activation and stronger reactions in clinical challenges. Besides, individuals showed boosted reactivity after pollen exposure indicated by enhanced allergen‐specific IgE‐levels and skin reactions to birch pollen. Still, all cultivars remained significantly less allergenic than GD and comparable to Santana in November 2018 in all assessments except for skin testing.ConclusionsCombined expertise in pomology and allergology identified promising new cultivars for allergic consumers. The evaluation of hypoallergenic apples should incorporate long‐term storage and birch pollen exposure. Basophil activation tests may be suitable in the selection of promising cultivars for oral challenges.
Energetics of Sulfur‐Carbon Interaction
Authors: Coulet Marie‐Vanessa , Gourmellen Loïc , Denoyel Renaud 
Published: August 2022

AbstractThe energetics of sulfur‐carbon interaction are studied using thermo‐desorption and immersion microcalorimetry experiments. Sulfur is incorporated in meso‐ and microporous carbons by impregnation either from the liquid phase or the vapor phase. Varying the temperature of impregnation enables to fill preferentially microporous domains (vapor impregnation) or both micro‐meso‐macro domains (liquid impregnation). The three carbons lead to similar immersion enthalpies per unit area for liquid sulfur. This suggests that they possess similar surface‐liquid interactions and that liquid sulfur, below the polymerization temperature, wets the whole surface accessible to nitrogen.
Metallofullertube: From Tubular Endohedral Structures to Properties
Authors: Li Wang , Wang Chunru , Wang Taishan 
Published: August 2022

AbstractMetallofullertubes are endohedral metallofullerenes with tubular fullerene cage possessing the segment of carbon nanotubes. Metallofullertubes have endohedral metal atom, fullerene cap and nanotube segment. Therefore, it is conceivable that this new kind of molecular materials would bring on many unexpected properties. In recent years, several pioneer metallofullertubes have been successfully reported, such as La2@D5(450)‐C100, Ce2@D5(450)‐C100, Sm2@D3d(822)‐C104. Apart from the great effort to synthesize molecules and determine their structures, the physical and chemical properties of metallofullertubes are still waiting to be explored. In this minireview, we revisit the structures of reported metallofullertubes, and then we highlight their electronic and supramolecular properties. Finally, some perspectives for the development of metallofullertubes are also discussed.
Bond Strength of a Diatomic Acceptor Ligand: A Reliable Measure of Its Antibond Occupation and Its Charge?
Authors: Popp Jens , Klüfers Peter 
Published: August 2022

AbstractA nitrosyl ligand is bonded to a central metal mainly via a mostly covalent normal bond and a coordinative metal‐to‐NO π‐backbond. A recent analysis had unravelled similar bonding characteristics of both linear and bent CoNO moieties in terms of ligand charge and antibond occupation. Thus, there should be no justification for the usual assignment of an NO+ ligand to a linear MNO unit and a singlet‐NO− ligand to a bent one. This claim seems to contradict that bending an MNO unit weakens the N−O bond with a marked red‐shift of the N−O stretch as one indicator. In this work, the failure of Dewar‐Chatt‐Duncanson‐derived conclusions is demonstrated for linear/bent isomer couples by the analysis of M−N and N−O bond strengths. Instead of DCD behavior, lateral electrostatic influence on NO and other diatomic ligands modulates the intraligand bond strength in a similar way as has been shown in former work for polar interaction of a charge with CO in the ‘non‐classical’ carbonyls. Methodologically, local‐mode analysis is used to determine bond strengths. Oxidation states are determined by the effective‐oxidation‐state (EOS) method.
Portable Electrochemical Sensing of Indole‐3‐acetic Acid Based on Self‐assembled MXene and Multi‐walled Carbon Nanotubes Composite Modified Screen‐printed Electrode
Authors: Chen Yuxue , Sun Yunxiu , Niu Yanyan , Wang Baoli , Zhang Zejun , Zeng Lina , Li Lin , Sun Wei 
Published: August 2022

AbstractAs a typical plant hormone, indole‐3‐acetic acid (IAA) can regulate the biological activities including division, growth and differentiation of plant cells. In this paper, a MXene and multi‐walled carbon nanotubes composite was prepared by self‐assembly procedure, which was modified on screen‐printed electrode (SPE) to construct a wireless portable electrochemical sensor. Electrochemical investigations of IAA were studied by cyclic voltammetry and an irreversible oxidation process could be observed. The excellent electroanalytical method of IAA was realized on the modified SPE with the detection range as 0.05–125.0 μmol/L and the detection limit as 16.7 nmol/L. The sensor was used for IAA content analysis in different part of pea seedlings with satisfactory results.
The Capacity of Freshwater Ecosystems to Recover from Exceedences of Aquatic Life Criteria
Authors: Mebane Christopher A. 
Published: August 2022

Abstract
In the United States, national chemical water quality criteria for the protection of aquatic life assume that aquatic ecosystems have sufficient resiliency to recover from criteria exceedences occurring up to once every 3 years. This resiliency assumption was critically reviewed through two approaches: (1) synthesis of case studies, and (2) population modeling. The population modeling examined differences in recovery of species with widely different life histories. One invertebrate (Hyalella azteca) and four fish species were modeled (fathead minnow, brook trout, lake trout, and shortnose sturgeon) with various disturbance magnitudes and intervals. The synthesis of ecosystem case studies showed generally faster recoveries for insect communities rather than fish, and recoveries from pulse (acute) disturbances were often faster than recoveries from press (chronic) disturbances. When the recovery dataset excluded severe disturbances that seemed unrepresentative of common facility discharge upsets that might cause criteria exceedences, the median recovery time was 1 year, 81% of the cases were considered recovered within 3 years, and 95% were considered recovered within 10 years. The modeling projected that short-lived fish species with high recovery times could thrive despite enduring 50% mortality disturbances every other year. However, long-lived fish species had longer recovery times and declined under the one disturbance every 3 years scenario. Overall, the analyses did not refute the long-standing judgements that 3 years is generally sufficient for recovery from nonrepetitive, moderate intensity disturbances of a magnitude up to 2× the chronic criteria in waters without other pollution sources or stresses. However, these constraints may not always be met and if long-lived fish species are a concern, longer return intervals such as 5–10 years could be indicated. Environ Toxicol Chem 2022;41:2887–2910. Published 2022. This article is a U.S. Government work and is in the public domain in the USA.
A missense mutation in the proprotein convertase gene furinb causes hepatic cystogenesis during liver development in zebrafish
Authors: Ellis Jillian L. , Evason Kimberley J. , Zhang Changwen , Fourman Makenzie N. , Liu Jiandong , Ninov Nikolay , Delous Marion , Vanhollebeke Benoit , Fiddes Ian , Otis Jessica P. , Houvras Yariv , Farber Steven A. , Xu Xiaolei , Lin Xueying , Stainier Didier Y. R. , Yin Chunyue 
Published: August 2022

Abstract
Hepatic cysts are fluid‐filled lesions in the liver that are estimated to occur in 5% of the population. They may cause hepatomegaly and abdominal pain. Progression to secondary fibrosis, cirrhosis, or cholangiocarcinoma can lead to morbidity and mortality. Previous studies of patients and rodent models have associated hepatic cyst formation with increased proliferation and fluid secretion in cholangiocytes, which are partially due to impaired primary cilia. Congenital hepatic cysts are thought to originate from faulty bile duct development, but the underlying mechanisms are not fully understood. In a forward genetic screen, we identified a zebrafish mutant that developed hepatic cysts during larval stages. The cyst formation was not due to changes in biliary cell proliferation, bile secretion, or impairment of primary cilia. Instead, time‐lapse live imaging data showed that the mutant biliary cells failed to form interconnecting bile ducts because of defects in motility and protrusive activity. Accordingly, immunostaining revealed a disorganized actin and microtubule cytoskeleton in the mutant biliary cells. By whole‐genome sequencing, we determined that the cystic phenotype in the mutant was caused by a missense mutation in the furinb gene, which encodes a proprotein convertase. The mutation altered Furinb localization and caused endoplasmic reticulum (ER) stress. The cystic phenotype could be suppressed by treatment with the ER stress inhibitor 4‐phenylbutyric acid and exacerbated by treatment with the ER stress inducer tunicamycin. The mutant liver also exhibited increased mammalian target of rapamycin (mTOR) signaling. Treatment with mTOR inhibitors halted cyst formation at least partially through reducing ER stress. Conclusion: Our study has established a vertebrate model for studying hepatic cystogenesis and illustrated the contribution of ER stress in the disease pathogenesis.
The retrosplenial cortex of Carollia perspicillata, Seba's short‐tailed fruit bat
Authors: Morello Timothy , Kollmar Richard , Stewart Mark , Orman Rena 
Published: August 2022

AbstractRetrosplenial cortex (RSC) is a brain region involved in critical cognitive functions including memory, planning, and spatial navigation and is commonly affected in neurodegenerative diseases. Subregions of RSC are typically described as Brodmann areas 29 and 30, which are defined by cytoarchitectural features. Using immunofluorescence, we studied the distributions of neurons immunoreactive for NeuN, latexin, and calcium binding proteins (calbindin, calretinin, and parvalbumin) in RSC of Carollia perspicillata, Seba's short‐tailed fruit bat. We observed that latexin was specifically present in areas 29a and 29b but not 29c and 30. We further identified distribution patterns of calcium binding proteins that group areas 29a and 29b separately from areas 29c and 30. We conclude first that latexin is a useful marker to classify subregions of RSC and second that these subregions contain distinct patterns of neuronal immunoreactivity for calcium binding proteins. Given the long lifespan of Carollia, bat RSC may be a useful model in studying age‐related neurodegeneration.
Squeeze and multi‐context attention for polyp segmentation
Authors: Bhattacharya Debayan , Eggert Dennis , Betz Christian , Schlaefer Alexander 
Published: August 2022

AbstractArtificial Intelligence‐based Computer Aided Diagnostics (AI‐CADx) have been proposed to help physicians in reducing misdetection of polyps in colonoscopy examination. The heterogeneity of a polyp's appearance makes detection challenging for physicians and AI‐CADx. Towards building better AI‐CADx, we propose an attention module called Squeeze and Multi‐Context Attention (SMCA) that re‐calibrates a feature map by providing channel and spatial attention by taking into consideration highly activated features and context of the features at multiple receptive fields simultaneously. We test the effectiveness of SMCA by incorporating it into the encoder of five popular segmentation models. We use five public datasets and construct intra‐dataset and inter‐dataset test sets to evaluate the generalizing capability of models with SMCA. Our intra‐dataset evaluation shows that U‐Net with SMCA and without SMCA has a precision of 0.86 ± 0.01 and 0.76 ± 0.02 respectively on CVC‐ClinicDB. Our inter‐dataset evaluation reveals that U‐Net with SMCA and without SMCA has a precision of 0.62 ± 0.01 and 0.55 ± 0.09 respectively when trained on Kvasir‐SEG and tested on CVC‐ColonDB. Similar results are observed using other segmentation models and other public datasets. In conclusion, we demonstrate that incorporating SMCA into the segmentation models leads to an increase in generalizing capability of the segmentation models.
Bayesian estimation of multivariate panel probits with higher‐order network interdependence and an application to firms' global market participation in Guangdong
Authors: Baltagi Badi H. , Egger Peter H. , Kesina Michaela 
Published: August 2022

SummaryThis paper proposes a Bayesian estimation framework for panel data sets with binary dependent variables where a large number of cross‐sectional units are observed over a short period of time and cross‐sectional units are interdependent in more than a single network domain. The latter provides for a substantial degree of flexibility towards modeling the decay function in network neighborliness (e.g., by disentangling the importance of rings of neighbors) or towards allowing for several channels of interdependence whose relative importance is unknown ex ante. Besides the flexible parameterization of cross‐sectional dependence, the approach allows for simultaneity of the equations. These features should make the approach interesting for applications in a host of contexts involving structural and reduced‐form models of multivariate choice problems at micro‐, meso‐, and macro‐economic levels. The paper outlines the estimation approach, illustrates its suitability by simulation examples, and provides an application to study exporting and foreign ownership among potentially interdependent firms in the specialized and transport machinery sector in the province of Guangdong.
In vitro cytocompatibility and antibacterial studies on biodegradable Zn alloys supplemented by a critical assessment of direct contact cytotoxicity assay
Authors: Wątroba Maria , Bednarczyk Wiktor , Szewczyk Piotr K. , Kawałko Jakub , Mech Krzysztof , Grünewald Alina , Unalan Irem , Taccardi Nicola , Boelter Gabriela , Banzhaf Manuel , Hain Caroline , Bała Piotr , Boccaccini Aldo R. 
Published: August 2022

AbstractIn vitro cytotoxicity assessment is indispensable in developing new biodegradable implant materials. Zn, which demonstrates an ideal corrosion rate between Mg‐ and Fe‐based alloys, has been reported to have excellent in vivo biocompatibility. Therefore, modifications aimed at improving Zn's mechanical properties should not degrade its biological response. As sufficient strength, ductility and corrosion behavior required of load‐bearing implants has been obtained in plastically deformed Zn‐3Ag‐0.5Mg, the effect of simultaneous Ag and Mg additions on in vitro cytocompatibility and antibacterial properties was studied, in relation to Zn and Zn‐3Ag. Direct cell culture on samples and indirect extract‐based tests showed almost no significant differences between the tested Zn‐based materials. The diluted extracts of Zn, Zn‐3Ag, and Zn‐3Ag‐0.5Mg showed no cytotoxicity toward MG‐63 cells at a concentration of ≤12.5%. The cytotoxic effect was observed only at high Zn2+ ion concentrations and when in direct contact with metallic samples. The highest LD50 (lethal dose killing 50% of cells) of 13.4 mg/L of Zn2+ ions were determined for the Zn‐3Ag‐0.5Mg. Similar antibacterial activity against Escherichia coli and Staphylococcus aureus was observed for Zn and Zn alloys, so the effect is attributed mainly to the released Zn2+ ions exhibiting bactericidal properties. Most importantly, our experiments indicated the limitations of water‐soluble tetrazolium salt‐based cytotoxicity assays for direct tests on Zn‐based materials. The discrepancies between the WST‐8 assay and SEM observations are attributed to the interference of Zn2+ ions with tetrazolium salt, therefore favoring its transformation into formazan, giving false cell viability quantitative results.
Determination of gastric atrophy with artificial intelligence compared to the assessments of the modified Kyoto and OLGA classifications
Authors: Kodaka Yasuhiro , Futagami Seiji , Watanabe Yoshiyuki , Shichijo Satoki , Uedo Noriya , Aono Hiroyuki , Kirita Kumiko , Kato Yusuke , Ueki Nobue , Agawa Shuhei , Yamawaki Hiroshi , Iwakiri Katsuhiko , Tada Tomohiro 
Published: August 2022

AbstractBackground and AimGastric atrophy is a precancerous lesion. We aimed to clarify whether gastric atrophy determined by artificial intelligence (AI) correlates with the diagnosis made by expert endoscopists using several endoscopic classifications, the Operative Link on Gastritis Assessment (OLGA) classification based on histological findings, and genotypes associated with gastric atrophy and cancer.MethodsTwo hundred seventy Helicobacter pylori‐positive outpatients were enrolled. All patients' endoscopy data were retrospectively evaluated based on the Kimura‐Takemoto, modified Kyoto, and OLGA classifications. The AI‐trained neural network generated a continuous number between 0 and 1 for gastric atrophy. Nucleotide variance of some candidate genes was confirmed or selectively assessed for a variety of genotypes, including the COX‐21195, IL‐1β 511, and mPGES‐1 genotypes.ResultsThere were significant correlations between determinations of gastric atrophy by AI and by expert endoscopists using not only the Kimura‐Takemoto classification (P < 0.001), but also the modified Kyoto classification (P = 0.046 and P < 0.001 for the two criteria). Moreover, there was a significant correlation with the OLGA classification (P = 0.009). Nucleotide variance of the COX‐2, IL‐1β, and mPGES‐1genes was not significantly associated with gastric atrophy determined by AI. The area under the curve values of the combinations of AI and the modified Kyoto classification (0.746) and AI and the OLGA classification (0.675) were higher than in AI alone (0.665).ConclusionCombinations of AI and the modified Kyoto classification or of AI and the OLGA classification could be useful tools for evaluating gastric atrophy in patients with H. pylori infection as the risk of gastric cancer.
Enhancing Creativity With Combined Transcranial Direct Current and Random Noise Stimulation of the Left Dorsolateral Prefrontal Cortex and Inferior Frontal Gyrus
Authors: Peña Javier , Muthalib Makii , Sampedro Agurne , Cardoso‐Botelho Mafalda , Zabala Oihana , Ibarretxe‐Bilbao Naroa , García‐Guerrero Acebo , Zubiaurre‐Elorza Leire , Ojeda Natalia 
Published: August 2022

ABSTRACTCreativity is a fundamental human accomplishment from scientific advances to composing music. The left dorsolateral prefrontal cortex (DLPFC) and inferior frontal gyrus (IFG) are important metacontrol hubs in flexibility and persistence brain states, respectively. Those hubs are related to divergent thinking, insight problem‐solving, and convergent thinking. In this double‐blind, between‐subjects study, 81 healthy participants were randomly assigned to one of three groups (n = 27) that received a combined transcranial direct current stimulation–transcranial random noise stimulation (tDCS‐tRNS) protocol with the anode over the left DLPFC and cathode over the left IFG (+DLPFC−IFG), the opposite montage (−DLPFC+IFG), and a sham group (+DLPFC−IFG). Both active tDCS‐tRNS groups received 20 min of 1 mA tDCS with 1 mA (100–500 Hz) tRNS. Creativity was assessed before (baseline) and during stimulation with the Unusual Uses, Picture Completion (PC), Remote Association test (RAT), Matchstick Arithmetic (MA), and Nine‐dot (ND) problems. Only the +DLPFC−IFG group had significantly higher scores compared with sham in the RAT (p = .009), PC fluency (p = .018), PC originality (p = .007), ND (p = .007), and MA (p = .032). Overall, −DLPFC+IFG had greater scores in all creativity tests compared with sham. Implications from the metacontrol theory are discussed.