bluuebunny/crossref_metadata_2025_split huggingface dataset:
Organosulfonate‐Modulated Spin‐Crossover Behavior in Three Halogen‐Functionalized Cobalt(II) Complexes
Authors: Zhou Yue , Wei Xiao‐Qin , Gu Ying , Zhao Qi‐Qi , Shao Dong 
Published: November 2022

AbstractWe present here the syntheses, crystal structures, and spin crossover (SCO) properties of a series of halogen‐functionalized cobalt(II) complexes, [Co(Brphtpy)2](OTf)2 ⋅ DMF ⋅ 2H2O (1), [Co(Brphtpy)2](HBS)2 ⋅ H2O (2), [Co(Brphtpy)2](MQ)2 ⋅ 2MeCN ⋅ 3H2O (3) (Brphtpy=4′–(4‐Bromophenyl)–2,2′:6′,2′′‐terpyridine; OTf−=trifluoromethanesulfonate; HBS−=hydroxybenzenesulfonate dihydrate; MQ−=methyl orange). Variable‐temperature single‐crystal X‐ray analyses revealed mononuclear compounds of 1–3 consisted of [Co(Brphtpy)2]2+ SCO active units and organosulfonate anions and no structural phase transformation happened in measured high‐low temperature. The packing structures of these complexes were tuned by varying organosulfonates. However, no notable supramolecular interactions can be found, in turn leading to gradual, incomplete, and non‐hysteretic SCO behaviors. Interestingly, the SCO behaviors of these three complexes were significantly modified after the removal of lattice solvents. Combined structural and magnetic investigations revealed the non‐cooperative supramolecular packing structures, guest internal pressure, and the small structural distortions of the SCO units should be responsible for the worse SCO properties of 1–3. The foregoing results show that to achieve high‐performance Co2+ SCO, both the weak interactions, internal pressure, and structural distortion should be considered during the design and construction of SCO complexes.
Calcium(II)‐Catalyzed Chemoselective and Regioselective Epoxide Ring Opening with NH Sulfoximines
Authors: George Nicolas S. , Kosiuha Marharyta , Moquette Alexandre , Parsy Christophe 
Published: November 2022

AbstractWe describe herein a versatile methodology for the synthesis of 1,2‐sulfoximidoyl ethanols thanks to a Ca(NTf2)2‐catalyzed epoxide ring‐opening with NH sulfoximines in 2‐MeTHF at 90 °C. The reaction is regioselective by an attack on the less hindered position of the epoxides. The chemoselectivity is assessed by competition reactions with other nucleophiles.
Persulfate‐Mediated Oxidative C−H Functionalization of Glycinates to Access Diverse Unnatural Amino Acids
Authors: Hari Babu Madala , Jang Hyesu , Han Miseon , Kyum Kim Sang , Sim Jaehoon 
Published: November 2022

AbstractWe have developed an operationally simple and green approach to prepare robust α‐alkyl unnatural amino acids through the dual oxidative activation of glycine derivatives and alkylcarboxylic acids with persulfate as the sole oxidizing agent. This method allows for the utilization of naturally abundant alkylcarboxylic acids as radical sources without the assistance of catalysts. Notably, this method allows for the late‐stage decoration of biologically relevant carboxylic acids and peptides to construct diverse unnatural amino acids. In addition, the generality of the oxidative activation method enables a facile synthetic approach to α‐phosphonyl glycine derivatives by using phosphites and phosphine oxides.
Vanadium Catalyst for C‐ and S‐Alkylation of Benzhydrols in Water: An Experimental Study and Green Metrics Evaluation
Authors: Singh Pallavi , Chowdhury Deep , Mukherjee Arup 
Published: November 2022

AbstractA strategy for the vanadium‐catalyzed dehydrative C‐ and S‐alkylation by nucleophilic substitution of benzhydrols with arenes and thiols is reported. The alkylation was achieved with the divanadium oxoperoxo complex [K3(V+5)2(O22−)4(O2−)2(μ‐OH)] in water under air. The newly developed transformation could accommodate a broad substrate scope, including (hetero)arenes and thiols (34 examples). Both the symmetrical and unsymmetrical benzhydrols furnished excellent yields of the alkylated product under mild reaction conditions. The scope of this strategy was further extended to synthesizebis‐benzylated arenes (poly‐arylated products) in high yields and regioselectivities. The green metrics determination of all the alkylated products suggests the technical and environmental benefits of the present protocol. The longevity experiment reveals the catalytic activity was maintained over seven cycles. To understand the mechanism of the present reaction, spectroscopic and kinetic studies were undertaken. This simple protocol, which affords the desired products with water as the by‐product, can be achieved under mild conditions without needing a base or other additives.
Spinal voltage‐gated potassium channel Kv1.3 contributes to neuropathic pain via the promotion of microglial M1 polarization and activation of the NLRP3 inflammasome
Authors: Yuan Xiaoman , Han Siyi , Manyande Anne , Gao Feng , Wang Jie , Zhang Wen , Tian Xuebi 
Published: November 2022

AbstractBackgroudStudies have shown that the activation of microglia is the main mechanism of neuropathic pain. Kv1.3 channel is a novel therapeutic target for treating neuroinflammatory disorders due to its crucial role in subsets of microglial cells. As such, it may be involved in the processes of neuropathic pain, however, whether Kv1.3 plays a role in neuroinflammation following peripheral nerve injury is unclear.MethodThe spared nerve injury model (SNI) was used to establish neuropathic pain. Western blot and immunofluorescence were used to examine the effect of Kv1.3 in the SNI rats. PAP‐1, a Kv1.3 specific blocker was administered to alleviate neuropathic pain in the SNI rats.ResultsNeuropathic pain and allodynia occurred after SNI, the levels of M1 (CD68, iNos) and M2 (CD206, Arg‐1) phenotypes were up‐regulated in the spinal cord, and the protein levels of NLRP3, caspase‐1 and IL‐1β were also increased. Pharmacological blocking of Kv1.3 with PAP‐1 alleviated hyperpathia induced by SNI. Meanwhile, intrathecal injection of PAP‐1 reduced M1 polarization and decreased NLRP3, caspase‐1 and IL‐1β expressions of protein levels.ConclusionOur research indicates that the Kv1.3 channel in the spinal cord contributes to neuropathic pain by promoting microglial M1 polarization and activating the NLRP3 inflammasome.
Forecasting financial markets with semantic network analysis in the COVID‐19 crisis
Authors: Fronzetti Colladon Andrea , Grassi Stefano , Ravazzolo Francesco , Violante Francesco 
Published: November 2022

AbstractThis paper uses a new textual data index for predicting stock market data. The index is applied to a large set of news to evaluate the importance of one or more general economic‐related keywords appearing in the text. The index assesses the importance of the economic‐related keywords, based on their frequency of use and semantic network position. We apply it to the Italian press and construct indices to predict Italian stock and bond market returns and volatilities in a recent sample period, including the COVID‐19 crisis. The evidence shows that the index captures the different phases of financial time series well. Moreover, results indicate strong evidence of predictability for bond market data, both returns and volatilities, short and long maturities, and stock market volatility.
The effect of hydrogen leakage positions and leak flow rate on its dispersion in a small fuel cell bus
Authors: Zhang Xiaolu , Wang Xinwei , Wang Qiubo , Yu Peijin , Miao Yang , Hou Xulei , Zhao Ziming , Li Yuejuan 
Published: November 2022

AbstractStudies on hydrogen leakage mainly have focused on the influences of the leakage locations and geometrical configurations on the distribution of hydrogen in various spaces. In this study, a simplified model was developed to examine the diffusion of the hydrogen leaked into a small fuel cell bus with seats. The impact of leakage positions and leak flow rate on the dispersion of hydrogen in a cuboid ventilation space (with dimensions L x W x H = 5 m × 2 m × 2 m) was investigated, and concentrations of hydrogen in the vicinity of the corner at the ceiling were of particular interest. It was shown the peak average concentration at the ceiling increased with increasing the leak flow rate. However, the duration from the appearance to the disappearance of the combustible hydrogen‐air mixture decreased with the increase of the leak flow rate. This study highlights the importance of leakage positions and demonstrates that the dispersion of hydrogen is faster for leakage in the horizontal direction. The proposed approach is useful for improving the design of the arrangement of hydrogen storage tanks to eliminate consequent accidents or minimize the harmful impacts during an accident.
The local health impacts of natural resource booms
Authors: Maffioli Elisa M. 
Published: November 2022

AbstractThis paper uses novel micro‐data on natural resources and administrative health data in Brazil to study how economic booms in minerals affect health at birth. By implementing a reduced‐form estimation of shift‐share research designs, the identification strategy relies on the exogeneity of global commodity prices to municipality‐specific health outcomes. I find that, following changes in international prices, municipalities with historically more endowments have a higher number of premature births and births with low Appearance, Pulse, Grimace, Activity, Respiration scores. The impacts are primarily driven by metallic minerals. Instead, industrial minerals do not appear to have any effect on birth outcomes. Even though booms in metallic minerals generate benefits through resource windfalls—by increasing wealth and generating economic opportunities—the investigation of mechanisms reveals that they also result in costs—due to pollution—which seem to prevail. Hence, some metallic minerals remain a curse more than a blessing.
Vinyl functionalized 5,6‐dimethylbenzimidazolium salts: Synthesis and biological activities
Authors: Karaca Emine Ö. , Bingöl Zeynebe , Gürbüz Nevin , Özdemir İsmail , Gülçin İlhami 
Published: November 2022

AbstractA series of vinyl functionalized 5,6‐dimethylbenzimidazolium salts are synthesized. All compounds were fully characterized by elemental analyses, MS, 1H‐NMR, 13C‐NMR, and IR spectroscopy techniques. Enzyme inhibition is a very active area of research in drug design and development. In this study, the synthesized novel benzimidazolium salts were evaluated toward the human erythrocyte carbonic anhydrase I (hCA I), and II (hCA II) isoenzymes, acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes. They demonstrated highly potent inhibition ability against hCA I with Ki values of 484.8 ± 62.6–1389.7 ± 243.2 nM, hCA II with Ki values of 298.9 ± 55.7–926.1 ± 330.0 nM, α‐glycosidase with Ki values of 170.3 ± 27–760.1 ± 269 μM, AChE with Ki values of 27.1 ± 3–77.6 ± 1.7 nM, and BChE with Ki values of 21.0 ± 5–61.3 ± 15 nM. As a result, novel vinyl functionalized 5,6‐dimethylbenzimidazolium salts (1a–g) exhibited effective inhibition profiles toward studied metabolic enzymes. Therefore, we believe that these results may contribute to the development of new drugs particularly to treat some global disorders including glaucoma, Alzheimer's disease, and diabetes.
The role of PRDM1 gene polymorphism in the progression of hepatocellular carcinoma in Egyptian patients
Authors: Mohamed Amal Ahmed , Esmail Omnia Ezzat , Ibrahim Aya Mohamed Ahmed , Makled Sahar , Al‐Hussain Eman , Elsaid Ali , Alboraie Mohamed , El‐Awady Rehab R. 
Published: November 2022

AbstractIn Egypt, hepatocellular carcinoma (HCC) ranks as the second largest cause of cancer mortality. PRDM1 is a tumor suppressor gene essential for the differentiation and regulation activity of plasma cells and T cells. It plays a vital role in T cell exhaustion of chronic viral infection and HCC. We aimed to study the role of PRDM1 gene polymorphism in HCV and HCC‐related to hepatitis C virus (HCV) progress in Egyptians. The case‐control study included 300 Egyptian patients divided into 100 HCC,100 cirrhosis, and 100 control. Laboratory investigations were done for some clinicopathological biomarkers, including liver function tests, complete blood picture, serum alpha‐fetoprotein, and hepatitis markers (HBsAg, anti‐HCV‐Ab). TaqMan allelic discrimination assay technique was used to genotype PRDM1 gene polymorphism. Multivariant analysis (logistic regression) assessed the association between the polymorphisms with HCC progression and designed the suggested model for HCC prediction. The frequencies of the G allele and GG phenotype in the control group were significantly more than that of the HCC and cirrhosis group. However, GA genotypes and A allele frequencies significantly increased in the HCC patients than in cirrhosis and controls. In addition, by comparing the HCC group and the non‐HCC group (controls and cirrhotic patients), the subjects carrying AA or GA have 2 times more risk to develop HCC than those carrying GG genotypes (odd ratio = 2.045% and 95% confidence interval are (1.123−3.722) p = 0.019). Multivariate analysis results suggested a model of Aspartate transaminase (AST), Albumin, and PRDM1 polymorphism to predict the risk of HCC in Egyptians. In addition, PRDM1 polymorphism has an association with HCC prognosis (tumor size). For PRDM1 polymorphism, the A allele and AA might be considered as HCC‐related to the HCV risk factor. In addition, AST, Albumin, and PRDM1 polymorphism predict the risk of HCC in Egyptians Therefore, the polymorphism might help in identifying the susceptible Egyptians to HCC. In addition, polymorphism might have a role in HCC prognosis.
Development of a Raman spectroscopy system for in situ monitoring of microwave‐assisted inorganic transformations
Authors: Jamboretz John , Reitz Andreas , Birkel Christina S. 
Published: November 2022

AbstractMicrowave heating methods offer unique advantages in preparations of inorganic solids due to the high heating rates, potentially selective heating, and time/energy reductions. Understanding of these enhancements as well as involved mechanisms is poor due to the lack of available and easily applicable in situ monitoring methods, particularly for samples in the solid state. Existing in situ studies typically rely on access to beamline facilities as well as custom‐built microwave systems, which is in the best case inconvenient and in the worst case not achievable. In situ Raman spectroscopy is an ideal technique as it provides rapid and unambiguous phase identification by a noncontact method. Further, the instrument components are simple and compact, facilitating use in the typical synthetic laboratory. Only a few reports on using Raman spectroscopy for in situ measurements during microwave heating exist, and they all utilize specialized custom reactor setups. In this work, a new Raman measurement system designed to observe inorganic transformations in situ that is readily deployable in a standard, commercially available laboratory scale microwave reactor is described. As a simple demonstration, the anatase‐to‐rutile phase transition in TiO2 is monitored under both microwave and conventional furnace heating. The excellent time resolution achieved demonstrates the utility of the system in understanding microwave‐assisted methods for the preparation of inorganic compounds. The simplicity will encourage integration by the non‐specialist to understand microwave heating for synthetic preparations and promote wider application of the technique.
Two‐stage pricing of perishable food supply chain with quality‐keeping and waste reduction efforts
Authors: Lin Shi‐Woei , Januardi  
Published: November 2022

AbstractThis research investigates quality‐based optimal pricing decisions of a supplier and a retailer in vertical Nash and Stackelberg games, where the game scenarios include with and without markdown pricing scenarios. Particularly, delivery lead time is formulated as a decision on quality‐keeping effort, and the cost of food wastage resulting from unsold food is estimated. We found that the two‐stage pricing model leads to lower food waste and better profit payoffs for both players than the single‐stage model. Results also show that with limited market power, the retailer may sacrifice its sales margin under the Stackelberg game.
Deuterium brain imaging at 7T during D2O dosing
Authors: Cocking Daniel , Damion Robin A. , Franks Hester , Jaconelli Matthew , Wilkinson Daniel , Brook Matthew , Auer Dorothee P. , Bowtell Richard 
Published: November 2022

PurposeTo characterize the (2H) deuterium MR signal measured from human brain at 7T in participants loading with D2O to ˜1.5% enrichment over a six‐week period.Methods2H spectroscopy and imaging measurements were used to track the time‐course of 2H enrichment within the brain during the initial eight‐hour loading period in two participants. Multi‐echo gradient echo (MEGE) images were acquired at a range of TR values from four participants during the steady‐state loading period and used for mapping 2H T1 and T2* relaxation times. Co‐registration to higher resolution 1H images allowed T1 and T2* relaxation times of deuterium in HDO in cerebrospinal fluid (CSF), gray matter (GM), and white matter (WM) to be estimated.Results2H concentrations measured during the eight‐hour loading were consistent with values estimated from cumulative D2O dose and body mass. Signal changes measured from three different regions of the brain during loading showed similar time‐courses. After summing over echoes, gradient echo brain images acquired in 7.5 minutes with a voxel volume of 0.36 ml showed an SNR of ˜16 in subjects loaded to 1.5%. T1‐values for deuterium in HDO were significantly shorter than corresponding values for 1H in H2O, while T2* values were similar. 2H relaxation times in CSF were significantly longer than in GM or WM.ConclusionDeuterium MR Measurements at 7T were used to track the increase in concentration of 2H in brain during heavy water loading. 2H T1 and T2* relaxation times from water in GM, WM, and CSF are reported.
Prenatal and fetal diagnosis of trisomy 18 after low‐risk cell‐free fetal DNA screening: A report of four cases
Authors: Sheehan Elizabeth , Bacon Victoria , Lascurain Seth , Stone Julia , Yatsenko Svetlana , Aarabi Mahmoud , Skvarca Lauren B. , Clemens Michele , Saller Devereux 
Published: November 2022

AbstractIntroductionNon‐Invasive Prenatal Screening (NIPS) is a useful screening method for common aneuploidies that can occur in pregnancies. It yields high sensitivities and specificities for the targeted conditions it tests for. Most commonly, these include Trisomies in chromosomes 21, 18, and 13, as well as aneuploidies in chromosomes X and Y. It does not, however, replace diagnostic testing. We review four cases seen by our institutions of patients who had NIPS performed with low‐risk results and subsequently had fetuses affected with trisomy 18.MethodsAll fetal samples were evaluated by level II anatomic ultrasound and tested on amniocytes or products of conception through karyotype or chromosomal microarray following low‐risk NIPS.ResultsNone of the fetuses showed evidence of mosaicism and had features (both on ultrasound and postnatally) consistent with Trisomy 18. Postnatal fluorescence in situ hybridization performed on Formalin‐Fixed Paraffin‐Embedded tissue from 3 of the affected pregnancies' placentas identified mosaicism of trisomy 18.DiscussionWe discuss the possible explanations for the discrepancy between NIPS results and fetal karyotype, including, but not limited to placental mosaicism, placental size, and limitations of NIPS as a screening test.
Real‐life efficacy and safety of elexacaftor/tezacaftor/ivacaftor on severe cystic fibrosis lung disease patients
Authors: Kos Renate , Neerincx Anne H. , Fenn Dominic W. , Brinkman Paul , Lub Rianne , Vonk Steffie E. M. , Roukema Jolt , Reijers Monique H. , Terheggen‐Lagro Suzanne W. J. , Altenburg Josje , Majoor Christof J. , Bos Lieuwe D. , Haarman Eric G. , Maitland‐van der Zee Anke H. ,   the Amsterdam Mucociliary Clearance Disease (AMCD) Research Group
Published: November 2022

AbstractElexacaftor/tezacaftor/ivacaftor (ETI) is a cystic fibrosis (CF) transmembrane conductance regulator modulator, which has shown efficacy in CF patients (≥6 years) with ≥1 Phe508del mutation and a minimal function mutation. In October 2019, ETI became available on compassionate use basis for Dutch CF patients with severe lung disease. Our objective was to investigate safety and efficacy of ETI in this patient group in a real‐life setting. A multicenter longitudinal observational study was conducted to examine changes in FEV1, BMI, and adverse events at initiation and 1, 3, 6, and 12 months after starting ETI. The number of exacerbations was recorded in the 12 months before and the 12 months after ETI treatment. Patients eligible for compassionate use had a FEV1 <40% predicted. Wilcoxon signed‐rank test analyzed changes over time. Twenty subjects were included and followed up for up to 12 months after starting ETI. Treatment was well tolerated with mild side effects reported, namely, rash (15%) and stomach ache (20%) with 80% resolving within 1 month. Mean absolute increase of FEV1 was 11.8/13.7% (p ≤ .001) and BMI was 0.49/1.87 kg/m2 (p < .001–0.02) after 1/12 months, respectively. In comparison to the number of exacerbations pretrial, there was a marked reduction in exacerbations after initiation. Our findings show long‐term effects of treatment with ETI in patients with severe CF lung disease in a real‐life setting. Treatment with ETI is associated with increased lung function and BMI, less exacerbations, and only mild side effects.
Targeted deletion of three CYP51s in Fusarium fujikuroi and their different roles in determining sensitivity to 14α‐demethylase inhibitor fungicides
Authors: Mao Cheng‐Xin , Luo Ju , Zhang Yu , Zhang Chuan‐Qing 
Published: November 2022

AbstractBackgroundFusarium fujikuroi is the pathogenic agent of rice bakanae disease and has developed serious resistance to prochloraz, a 14α‐demethylase inhibitor (DMI). Prochloraz resistance in F. fujikuroi is caused by cooperation between FfCyp51B with Cyp51A and shows cross‐resistance only to prothioconazole but not to tebuconazole, difenoconazole, propiconazole, metconazole, hexaconazole, and triadimefon. This study aimed to analyze the functions of the three Cyp51s in F. fujikuroi, especially their role in determining sensitivity to DMIs.ResultsThe respective deletion of FfCyp51A, Cyp51B, and Cyp51C had no obvious effect on morphology, conidium germination, or pathogenicity. The involvement of growth, growth and ergosterol biosynthesis, and conidium production and ergosterol biosynthesis was observed for FfCyp51A, Cyp51B, and Cyp51C, respectively. Compared with the sensitive isolate of F. fujikuroi, the effect on sensitivity to the tested DMIs was divided into four groups: (i) both of Cyp51A and Cyp51B positively regulate the sensitivity to prochloraz and prothioconazole; (ii) Cyp51B positively regulate the sensitivity to tebuconazole and metconazole, but negatively regulate the sensitivity to difenoconazole; (iii) Cyp51A and Cyp51B play opposite roles in the sensitivity to triadimefon. Therefore, deletion of Cyp51A in F. fujikuroi confers a higher sensitivity to triadimefon, while deletion of Cyp51B results in a triadimefon‐resistant mutant isolate; (iv) deletion of Cyp51B yielded a mutant isolate that was more resistant to propiconazole and hexaconazole.ConclusionSophisticated interactions exist within the three Cyp51 genes to DMIs fungicides sensitivity in F. fujikuroi, and Cyp51B probably plays a more critical role than Cyp51A and Cyp51C. © 2022 Society of Chemical Industry.