bluuebunny/crossref_metadata_2025_split huggingface dataset:
Intrinsic Contributions of 2′‐Hydroxyl to the Hydration of Nucleosides at the Monomeric Level
Authors: Wang Zheng , Liu Jiang , Zhang Yanan , Qi Jiajia , Han Xianglong , Zhao Xuefeng , Bai Ding , Zhao Hang , Chen Qianming 
Published: August 2020

AbstractAlthough many reports have revealed structural differences between DNA and RNA at the polymeric level, there are no comparative studies with 2′‐deoxyribonucleoside and ribonucleoside to explore the role of the 2′‐OH group at the monomeric level under the same conditions. Inspired by this, herein, the intrinsic contributions of the 2′‐OH group in the nucleoside have been systematically investigated by directly solving the single‐crystal structures of 2′‐deoxy‐2‐aminoadenosine (1), 2‐aminoadenosine (2), and 2‐aminoarabinofuranosyladenine (3) in water. The 2′‐OH group not only influenced the conformation and base‐pair pattern of the single‐nucleoside molecule, but also played a fundamental role in the entire supramolecular structure. Interestingly, compound 1, which did not contain the 2′‐OH group, displayed strong hydration, whereas 2 and 3 (with the 2′‐OH group in the opposite direction) exhibited no hydration, which was completely different from that observed in nucleic acids. Meanwhile, compound 1 trapped water molecules to form unique trihydrol moieties, which further served as the backbone to construct the simplest double‐chain DNA‐like structures. To this end, to investigate the effect of the biological environment on these unique structures, the solvent was changed from water to phosphate‐buffered saline (PBS). Surprisingly, such a subtle adjustment led to entirely different superstructures, consisting of 2D lamellar structures in water and 3D porous structures in PBS. These large morphological differences could be attributed to delicate ion hydration, which was also confirmed through variable‐temperature X‐ray analysis, SEM, and intermolecular interaction energy calculations. In summary, this study comprehensively investigated the intrinsic contributions of 2′‐hydroxyl to the hydration of nucleosides at the monomeric level; this is helpful to further understand the differences in DNA/RNA and the impact of their surrounding environment.
Cannabidiol Discovery and Synthesis—a Target‐Oriented Analysis in Drug Production Processes
Authors: Aguillón Anderson R. , Leão Raquel A. C. , Miranda Leandro S. M. , de Souza Rodrigo O. M. A. 
Published: August 2020

AbstractThe current state of evidence and recommendations for cannabidiol (CBD) and its health effects change the legal landscape and aim to destigmatize its phytotherapeutic research. Recently, some countries have included CBD as an antiepileptic product for compassionate use in children with refractory epilepsy. The growing demand for CBD has led to the need for high‐purity cannabinoids on the emerging market. The discovery and development of approaches toward CBD synthesis have arisen from the successful extraction of Cannabis plants for cannabinoid fermentation in brewer's yeast. To understand different contributions to the design and enhancement of the synthesis of CBD and its key intermediates, a detailed analysis of the history behind cannabinoid compounds and their optimization is provided herein.
A Trinuclear Cobalt–Organic Framework: Solvatochromic Sensor towards CH2Cl2, and its Derivative as an Anode of Lithium‐Ion Batteries with High Performance
Authors: Qin Bowen , Wu Shuangyu , Gahungu Godefroid , Li He , Zhao Yaling , Zhang Xiaoying , Zhang Jingping 
Published: August 2020

AbstractHere, a porous cobalt–organic framework with pillared layer structures, namely [Co3OBA3PTD(H2O)2⋅ 2 DMA⋅H2O]n (1, H2OBA=4,4′‐oxybis(benzoic acid); PTD=6‐(pyridin‐4‐yl)‐1,3,5‐triazine‐2,4‐diamine), was fabricated by using cobalt trinuclear nodes, low‐cost carboxylic linker, and accessible nitrogen heterocyclic ligands. This compound exhibited a highly efficient solvatochromism towards CH2Cl2 within one minute and can be used 200 times at least. The corresponding dropper detector was assembled as a practical sensor. Meanwhile, the porous Co3O4 was obtained by a simple but effective annealing treatment. Electrochemical measurements confirm that this Co3O4 material derived from compound 1 shows high and stable lithium storage capabilities (1081.75 mA h g−1 at 200 mA g−1 after 115 cycles) and excellent rate properties.
Chalcogen Stabilized bis‐Hydridoborate Complexes of Cobalt: Analogues of Tetracyclo[4.3.0.02,4.03,5]nonane
Authors: Joseph Benson , Gomosta Suman , Prakash Rini , Roisnel Thierry , Phukan Ashwini K. , Ghosh Sundargopal 
Published: August 2020

AbstractTreatment of Li[BH3ER] (E=Se or Te, R=Ph; E=S, R=CH2Ph) with [Cp*CoCl]2 led to the formation of hydridoborate complexes, [{CoCp*Ph}{Cp*Co}{μ‐EPh}{μ‐κ2‐E,H‐EBH3}], 1a and 1 b (1 a: E=Se; 1 b: E=Te) and a bis‐hydridoborate species [Cp*Co{μ‐κ2‐Se,H‐SeBH3}]2, 2. All the complexes, 1 a, 1 b and 2 are stabilized by β‐agostic type interaction in which 1 b represents a novel bimetallic borate complex with a rare B−Te bond. QTAIM analysis furnished direct proof for the existence of a shared and dative B‐chalcogen and Co‐chalcogen interactions, respectively. In parallel to the formation of the hydridoborate complexes, the reactions also yielded tetracyclic species, [Cp*Co{κ3‐E,H,H‐E(BH2)2‐C5Me5H3}], 3 a and 3 b (3 a: E=Se and 3 b: E=S), wherein the bridgehead boron atoms are surrounded by one chalcogen, one cobalt and two carbon atoms of a cyclopentane ring. Molecules 3 a and 3 b are best described as the structural mimic of tetracyclo[4.3.0.02,4.03,5]nonane having identical structure and similar valence electron counts.
Unravelling the Time Scale of Conformational Plasticity and Allostery in Glycan Recognition by Human Galectin‐1
Authors: Bertuzzi Sara , Gimeno Ana , Núñez‐Franco Reyes , Bernardo‐Seisdedos Ganeko , Delgado Sandra , Jiménez‐Osés Gonzalo , Millet Oscar , Jiménez‐Barbero Jesús , Ardá Ana 
Published: August 2020

AbstractThe interaction of human galectin‐1 with a variety of oligosaccharides, from di‐(N‐acetyllactosamine) to tetra‐saccharides (blood B type‐II antigen) has been scrutinized by using a combined approach of different NMR experiments, molecular dynamics (MD) simulations, and isothermal titration calorimetry. Ligand‐ and receptor‐based NMR experiments assisted by computational methods allowed proposing three‐dimensional structures for the different complexes, which explained the lack of enthalpy gain when increasing the chemical complexity of the glycan. Interestingly, and independently of the glycan ligand, the entropy term does not oppose the binding event, a rather unusual feature for protein‐sugar interactions. CLEANEX‐PM and relaxation dispersion experiments revealed that sugar binding affected residues far from the binding site and described significant changes in the dynamics of the protein. In particular, motions in the microsecond‐millisecond timescale in residues at the protein dimer interface were identified in the presence of high affinity ligands. The dynamic process was further explored by extensive MD simulations, which provided additional support for the existence of allostery in glycan recognition by human galectin‐1.
Ecological and Economic Evaluation of Hydrogen Production by Different Water Electrolysis Technologies
Authors: Tenhumberg Nils , Büker Karsten 
Published: August 2020

AbstractThe economic and ecological production of green hydrogen by water electrolysis is one of the major challenges within Carbon2Chem® and other power‐to‐X projects. This paper presents an evaluation of the different water electrolysis technologies with respect to their specific energy demand, carbon footprint and the forecast production costs in 2030. From a current perspective alkaline water electrolysis is evaluated as the most favorable technology for the cost‐effective production of low‐carbon hydrogen with fluctuating renewables.
A genetic algorithm‐based intelligent solution for water pipeline monitoring system in a transient state
Authors: Abdelhafidh Maroua , Fourati Mohamed , Chaari Fourati Lamia 
Published: August 2020

SummaryWater pipeline monitoring system becomes a relevant solution to cope with various pipeline hydraulic failures in order to save the environment from water losses. In this respect, cognitive water distribution system (WDS) combines Internet of Things (IoT) technology with Big Data generated by various connected objects and devices for reliable structural health monitoring of pipelines. Accordingly, designing a scalable WDS with smart leak detection and localization requires a serious study and an adequate planning. In this paper, we suggest a cognitive IoT‐based architecture with adequate data collection based on the Apache Spark framework. Furthermore, our objective is to elaborate a hybrid mechanism that defines and performs accurate leakage identification and localization by taking into account both the steady‐state and transient behavior of water. The bio‐inspired sensitivity analysis of the water pressure profile based on the genetic algorithm ensures the effectiveness and the accuracy of the proposed monitoring solution.
Nuclear Spin Hyperpolarization of NH2‐ and CH3‐Substituted Pyridine and Pyrimidine Moieties by SABRE
Authors: Mandal Ratnamala , Pham Pierce , Hilty Christian 
Published: August 2020

AbstractHyperpolarization of N‐heterocycles with signal amplification by reversible exchange (SABRE) induces NMR sensitivity gains for biological molecules. Substitutions with functional groups, in particular in the ortho‐position of the heterocycle, however, result in low polarization using a typical Ir catalyst with a bis‐mesityl N‐heterocyclic carbene ligand for SABRE, presumably due to steric hindrance. With the addition of allylamine or acetonitrile as coligands to the precatalyst chloro(1,5‐cyclooctadiene)[4,5‐dimethyl‐1,3‐bis(2,4,6‐trimethylphenyl)imidazol‐2‐ylidene] iridium, the 1H signal enhancement increased in several substrates with ortho NH2 substitutions. For example, for a proton in 2,4‐diaminopyrimidine, the enhancement factors increased from −7±1 to −210±20 with allylamine or to −160±10 with acetonitrile. CH3 substituted molecules yielded maximum signal enhancements of −25±7 with acetonitrile addition, which is considerably less than the corresponding NH2 substituted molecules, despite exhibiting similar steric size. With the more electron‐donating NH2 substitution resulting in greater enhancement, it is concluded that steric hindrance is not the only dominant factor in determining the polarizability of the CH3 substituted compounds. The addition of allylamine increased the signal enhancement for the 290 Da trimethoprim, a molecule with a 2,4‐diaminopyrimidine moiety serving as an antibacterial agent, to −70.
Loading Copper Atoms on Graphdiyne for Highly Efficient Hydrogen Production
Authors: Hui Lan , Xue Yurui , Yu Huidi , Zhang Chao , Huang Bolong , Li Yuliang 
Published: August 2020

AbstractGraphdiyne, as a magical support, can anchor zero valence metal atoms, providing us with an opportunity to develop emerging catalysts with the maximized active sites and selectivity. Herein we report high‐performance atom catalysts (ACs), Cu0/GDY, by anchoring Cu atoms on graphdiyne (GDY) for hydrogen evolution reaction (HER). The activity and selectivity of this catalyst are obviously superior to that of commercial 20 wt.% Pt/C, and the turnover frequency of 30.52 s−1 is 18 times larger than 20 wt.% Pt/C. Density functional theory (DFT) calculations demonstrate that the strong p‐d coupling induced charge compensation leads to the zero valence state of the atomic‐scaled transition metal catalyst. Our results show the strong advantages of graphdiyne‐anchored metal atom catalysts in the field of electrochemical catalysis and opens up a new direction in the field of electrocatalysis.
Behavioral Phenotyping for Down Syndrome in Mice
Authors: Roper Randall J. , Goodlett Charles R. , Martínez de Lagrán María , Dierssen Mara 
Published: August 2020

AbstractDown syndrome (DS) is the most frequent genetic cause of intellectual disability, characterized by alterations in different behavioral symptom domains: neurodevelopment, motor behavior, and cognition. As mouse models have the potential to generate data regarding the neurological basis for the specific behavioral profile of DS, and may indicate pharmacological treatments with the potential to affect their behavioral phenotype, it is important to be able to assess disease‐relevant behavioral traits in animal models in order to provide biological plausibility to the potential findings. The field is at a juncture that requires assessments that may effectively translate the findings acquired in mouse models to humans with DS. In this article, behavioral tests are described that are relevant to the domains affected in DS. A neurodevelopmental behavioral screen, the balance beam test, and the Multivariate Concentric Square Field test to assess multiple behavioral phenotypes and locomotion are described, discussing the ways to merge these findings to more fully understand cognitive strengths and weaknesses in this population. New directions for approaches to cognitive assessment in mice and humans are discussed. © 2020 Wiley Periodicals LLC.Basic Protocol 1: Preweaning neurodevelopmental batteryBasic Protocol 2: Balance beamBasic Protocol 3: Multivariate concentric square field test (MCSF)
Optimizing Enzymatic Photo‐Redox Cycles by a Hybrid Protein Complex Chain
Authors: Altamura Emiliano , Albanese Paola , Milano Francesco , Giotta Livia , Trotta Massimo , Ferretta Anna , Cocco Tiziana , Mavelli Fabio 
Published: August 2020

AbstractThe construction from scratch of artificial cells by means of a “bottom up” approach is one of the most ambitious challenges in synthetic biology. Artificial cells capable of imitating the light phase of photosynthesis can be considered photoautotrophs. In bacterial photosynthesis, the first step in the light energy transduction process is the enzymatic photo‐redox cycle catalysed by two membrane protein complexes, that is, the photosynthetic reaction centre (RC) and the ubiquinol oxidase (bc1B). In this work we studied this process in a micellar suspension of both proteins but coupling a bacterial RC with an ortholog bc1 extracted from mammalian mitochondria (bc1M). With this hybrid protein complex chain, the light transduction efficiency turns out to be enhanced up to 90 % by tuning the enzymatic level ratio of the two protein complexes. These results pave the way towards the reconstitution of the entire photosynthetic machinery in artificial membranes for the realization of photoautotrophic artificial cells.
Linear and nonlinear fluctuations of electron‐temperature‐gradient driven mode and electron acoustic mode in a two‐electron temperature nonthermal magnetized plasma
Authors: Razzaq Javaria , Haque Qamar‐ul‐ , Nargis Shahida , Mirza Arshad M. 
Published: August 2020

AbstractNonlinear vortical structures and soliton formation are investigated for electron temperature gradient instability in a two‐electron temperature non‐Maxwellian magnetoplasma. The inhomogeneity in magnetic field is also considered. A new set of nonlinear equations, using transport equations of Braginskii”s model, are formulated to study the nonlinear structures. A modified linear dispersion relation of coupled electron temperature gradient (ETG) mode and electron acoustic wave is derived. The ETG instability is found to increase with increase in ηec value that increases with sharp density gradients. The results are applied to auroral region of earth's magnetosphere and the calculated values of the nonlinear electric field of fast solitary waves are found to be in agreement with the Viking satellite observations.
The diagnostic utility of cell block in fine needle aspiration cytology of palpable breast lesions in a Nigerian tertiary health institution
Authors: Obiajulu Fred John Nnaemeka , Daramola Adetola Olubunmi , Anunobi Charles Chidozie , Ikeri Nzechukwu Zimudo , Abdulkareem Fatimah Biade , Banjo Adekunbiola Aina 
Published: August 2020

AbstractBackgroundAlthough fine needle aspiration cytology (FNAC) is highly accurate for detecting breast malignancies, concerns remain among cytopathologists about false‐positive and false‐negative diagnoses. Cell block (CB) preparations have been advocated by some cytopathologists as one of the methods to improve and consolidate the diagnostic accuracy of FNAC. The aim of this study was to determine the diagnostic utility of CB in FNAC of palpable breast lesions among female patients.MethodsFollowing FNA, CBs were prepared using 10% neutral‐buffered formalin from the residual breast aspirates of 100 consecutive female patients attending the FNAC clinic. The slides of the conventional smears, CB and excisional biopsies were examined, and results were analysed using the SPSS.ResultsOf the 100 patients that had FNAC, 44 (44%) had excisional biopsy performed. An additional 13% diagnostic yield for malignancy was obtained with the use of CB preparations. CB reduced equivocal diagnoses by 25%, corresponding with 90.9% improvement on definitive diagnoses.ConclusionIn our setting, the addition of CB to smear remarkably improved the diagnostic utility of breast FNAC by minimising atypical and suspicious for malignancy diagnostic categories.
Analysis of six different homologues of phosphatidylethanol from dried blood spots using liquid chromatography–tandem mass spectrometry
Authors: Aboutara Nadine , Jungen Hilke , Szewczyk Anne , Sterneck Martina , Müller Alexander , Iwersen‐Bergmann Stefanie 
Published: August 2020

AbstractPhosphatidylethanol (PEth) is a direct biomarker for alcohol consumption consisting of a fraction of different ethanol‐modified, homologue phospholipids. The aim of this study was to validate an ultra‐high‐performance liquid chromatography–tandem mass spectrometry method to quantitate six different homologues of PEth (16:0/18:1, 16:0/18:2, 16:0/20:4, 18:0/18:1, 18:0/18:2, and 18:1/18:1) from dried blood spots (DBSs). DBSs were prepared volumetrically (20 μL of whole blood) and extracted with 1 mL of methanol (0.02 ng/μL internal standards). PEth homologues were separated on a BEH C18 column (2.1 × 150 mm, 1.7 μm) using methanol and ammonium acetate buffer (25 mM) in a 7 min isocratic run. Multiple reaction monitoring mode was used for the detection of PEth and the internal standards. Calibrators (10–1000 ng/mL) and quality controls (40, 400, and 700 ng/mL) were prepared from spiked whole blood; external control samples were obtained from proficiency testing schemes. After a comprehensive validation of the method, quantitative patterns of the different homologues were investigated in PEth positive samples (n = 57) from patients in a transplant setting. Satisfactory chromatographic separation, sensitive detection, and reliable quantification of the PEth homologues in DBSs can be achieved using the liquid chromatography–tandem mass spectrometry (LC/MS/MS) procedure. Validation results, including accuracy, linearity, recovery, matrix effects, and in‐process stability, complied with international standards, and the analytical performance of the procedure was not affected by the hematocrit of the blood samples. Different quantitative patterns of the investigated PEth homologues were observed in authentic samples from liver transplant patients. This method will enable the study of the kinetics of six PEth homologues simultaneously and investigate the meaning of the homologues' distribution in individuals.
The role of domestic policy coalitions in extractive industries' governance: Disentangling the politics of “responsible mining” in the Philippines
Authors: Nem Singh Jewellord , Camba Alvin 
Published: August 2020

AbstractUnder what conditions do global regulatory norms become domesticated in highly contentious policy areas like oil, gas, and mining sectors? Departing from norm diffusion and environmental politics scholarship, the paper draws from the sociological literature on “coalition‐building” to explain the partial, uneven adoption of global regulations aimed at setting standards for corporate behavior in the context of large‐scale mining. We process trace the variation in coalitional politics in the contemporary Philippine's mining regulatory framework through a within‐case comparison of mining policies under Arroyo (2001–2010), Aquino (2010–2016), and Duterte (2016‐present) governments. We argue that the successful inclusion of civil society and mining communities into policy‐making processes can substantively contribute toward mining policies that are acceptable to those who face the socio‐environmental consequences of resource exploitation. In contrast, highly narrow governing coalitions tend to fuel resistance and enhance political opposition vis‐à‐vis large‐scale mineral extraction.
Prediction of heart failure hospitalizations based on the direct measurement of intrathoracic impedance
Authors: Zile Michael R. , Sharma Vinod , Baicu Catalin F. , Koehler Jodi , Tang Anthony S. 
Published: August 2020

AbstractAimsOptiVol fluid index was developed as a transthoracic impedance‐based indicator of short‐term risk for heart failure hospitalization (HFH). OptiVol is calculated as the accumulating difference between daily impedance (measured impedance) and long‐term average impedance (reference impedance). Measured impedance alone was thought to have limited prognostic utility; however, measured impedance has the advantage of being simple, direct, and possibly additive to OptiVol fluid index in establishing long‐term HFH risk. We tested the hypothesis that directly measured impedance has independent prognostic value in predicting long‐term HFH risk and that changes in measured impedance result in a change in predicted long‐term HFH risk.Methods and resultsA retrospective analysis of 1719 patients studied in PARTNERS‐HF, FAST, and RAFT studies was performed. Baseline measured impedance was determined using daily values averaged over 1 month, from Month 6 to 7 post implant; change in measured impedance was determined from values averaged over 1 month, from Month 7 to 8 post implant compared with baseline. The predictive value of baseline measured impedance for HFHs was assessed beginning 7 months post implant. The predictive value of a change in measured impedance for a change in HFHs was assessed beginning 8 months post implant. Baseline measured impedance successfully predicted HFHs. For example, 3 year HFH rate for low baseline impedance < 70 Ω was 23%; for high baseline impedance ≥ 70 Ω was 15% (P < 0.001). Changes in measured impedance resulted in changes in predicted HFHs. For example, when a baseline impedance of ≥70 fell during follow‐up to <70 Ω, the subsequent HFHs were 15% compared with 4% in patients with measured impedance that remained >70 Ω (P = 0.004). In addition, when baseline measured impedance fell during follow‐up by >1%, 2%, or 3%, subsequent HFHs increased to 13%, 17%, or 18%, respectively. Finally, the prognostic value of measured impedance was additive to the prognostic value of the OptiVol fluid index.ConclusionsDirect measurements of intrathoracic impedance using an implanted device can be used to stratify patients at varying risk of long‐term HFH. These direct measurements of impedance have practical clinical appeal because they are simple, continuous, and ambulatory.