bluuebunny/crossref_metadata_2025_split huggingface dataset:
Accessing Lanthanide‐to‐Lanthanide Energy Transfer in a Family of Site‐Resolved [LnIIILnIII′] Heterodimetallic Complexes
Authors: Abad Galán Laura , Aguilà David , Guyot Yannick , Velasco Verónica , Roubeau Olivier , Teat Simon J. , Massi Massimiliano , Aromí Guillem 
Published: January 2021

AbstractThe ligand H3L (6‐[3‐oxo‐3‐(2‐hydroxyphenyl)propionyl]pyridine‐2‐carboxylic acid), which exhibits two different coordination pockets, has been exploited to engender and study energy transfer (ET) in two dinuclear [LnIIILnIII′] analogues of interest, [EuYb] and [NdYb]. Their structural and physical properties have been compared with newly synthesised analogues featuring no possible ET ([EuLu], [NdLu], and [GdYb]) and with the corresponding homometallic [EuEu] and [NdNd] analogues, which have been previously reported. Photophysical data suggest that ET between EuIII and YbIII does not occur to a significant extent, whereas emission from YbIII originates from sensitisation of the ligand. In contrast, energy migration seems to be occurring between the two NdIII centres in [NdNd], as well as in [NdYb], in which YbIII luminescence is thus, in part, sensitised by ET from Nd. This study shows the versatility of this molecular platform to further the investigation of lanthanide‐to‐lanthanide ET phenomena in defined molecular systems.
An Electron‐Accepting aza‐BODIPY‐Based Donor–Acceptor–Donor Architecture for Bright NIR Emission
Authors: Kage Yuto , Kang Seongsoo , Mori Shigeki , Mamada Masashi , Adachi Chihaya , Kim Dongho , Furuta Hiroyuki , Shimizu Soji 
Published: January 2021

AbstractA bright near‐infrared (NIR) fluorescent molecule was developed based on the donor–acceptor–donor (D–A–D) approach using an aza‐BODIPY analog called pyrrolopyrrole aza‐BODIPY (PPAB) as an electron‐accepting chromophore. Directly introducing electron‐donating triphenylamine (TPA) to develop a D–A–D structure caused redshifts of absorption and emission of PPAB into the NIR region with an enhanced fluorescence brightness of up to 5.2×104 m−1 cm−1, whereas inserting a phenylene linker between the TPA donor and the PPAB acceptor induced solvatochromic behavior in emission. Transient absorption spectra and theoretical calculations revealed the presence of a highly emissive hybridized locally excited and charge‐transfer state in the former case and the contribution of the dark charge‐separated state to the excited state in the latter case. The bright D–A–D PPAB as a novel emitter resulted in a NIR electroluminescence with a high external quantum efficiency of 3.7 % and a low amplified spontaneous emission threshold of ca. 80 μJ cm−2, indicating the high potential for NIR optoelectronic applications.
Photoinduced Palladium‐Catalyzed Dicarbofunctionalization of Terminal Alkynes
Authors: Yang Zhen , Koenigs Rene M. 
Published: January 2021

AbstractHerein, a conceptually distinct approach was developed that allowed for the dicarbofunctionalization of alkynes at room temperature using simple, bench‐stable alkyl iodides and a second molecule of alkyne as coupling partner. Specifically, the photochemical activation of palladium complexes enabled this strategic dicarbofunctionalization via addition of alkyl radicals from secondary and tertiary alkyl iodides and formation of an intermediate palladium vinyl complex that could undergo subsequent Sonogashira reaction with a second alkyne molecule. This alkylation–alkynylation sequence allowed the one‐step synthesis of 1,3‐enynes including heteroarenes and biologically active compounds with high efficiency without exogenous photosensitizers or oxidants and now opens up pathways towards cascade reactions via photochemical palladium catalysis.
Divergent Carbocatalytic Routes in Oxidative Coupling of Benzofused Heteroaryl Dimers: A Mechanistic Update
Authors: Casadio David S. , Aikonen Santeri , Lenarda Anna , Nieger Martin , Hu Tao , Taubert Stefan , Sundholm Dage , Muuronen Mikko , Wirtanen Tom , Helaja Juho 
Published: January 2021

AbstractMildly thermal air or HNO3 oxidized activated carbons catalyse oxidative dehydrogenative couplings of benzo[b]fused heteroaryl 2,2’‐dimers, e.g., 2‐(benzofuran‐2‐yl)‐1H‐indole, to chiral 3,3’‐coupled cyclooctatetraenes or carbazole‐type migrative products under O2 atmosphere. DFT calculations show that the radical cation and the Scholl‐type arenium cation mechanisms lead to different products with 2‐(benzofuran‐2‐yl)‐1H‐indole, being in accord with experimental product distributions.
Chiral derivatives of xanthones and benzophenones: Synthesis, enantioseparation, molecular docking, and tumor cell growth inhibition studies
Authors: Phyo Ye' Zaw , Teixeira Joana , Gonçalves Ricardo , Palmeira Andreia , Tiritan Maria Elizabeth , Bousbaa Hassan , Pinto Madalena M.M. , Fernandes Carla , Kijjoa Anake 
Published: January 2021

AbstractLiquid chromatography enantioseparation and determination of enantiomeric purity of synthetized xanthone and benzophenone derivatives comprising one or more chiral moieties are reported. High enantioselectivity and resolution were observed in (S,S)‐Whelk‐O1 chiral stationary phase (CSP) for the enantiomeric mixtures of compounds comprising an aromatic ring linked to the stereogenic center(s), with α values ranging from 1.35 to 4.15 and Rs values ranging from 2.22 to 13.87. Among all the tested enantiomeric mixtures, those comprising three chiral moieties positioned in the xanthone scaffold gave the best chromatographic results. Enantiomers comprising an alkyl chain linked to the stereogenic centers were enantioseparated on a Lux® Celullose‐2 CSP. For both CSPs, the elution was performed in polar organic mode. The enantiomeric ratio (e.r.) values were always higher than 99%. Additionally, assessment of chiral recognition mechanisms on (S,S)‐Whelk‐O1 CSP was performed by molecular docking approach, which are in accordance with the chromatographic parameters. The nature and number of chiral moieties in the central aromatic scaffold of either xanthone or benzophenone derivatives are proved to be crucial for enantiorecognition. The evaluation of the growth inhibition of human tumor cell lines revealed that (S,S)‐(+)‐5 was the most potent compound, with values of GI50 of 12.83 ± 2.09 μM for A375‐C5 melanoma, 12.40 ± 1.16 μM for MCF‐7 breast adenocarcinoma, and 13.06 ± 1.29 μM for NCI‐H460 non‐small cell lung cancer. In some cases, the growth inhibitory effects demonstrated to be dependent on the stereochemistry of the compounds.
Using Native Woody Plants for Phytomanagement of Urban Technosols Contaminated by Wood Pole Preservatives
Authors: Heine Philippe , Yavari Sara , Frenette‐Dussault Cédric , Zagury Gérald J. , Brisson Jacques , Labrecque Michel 
Published: January 2021

AbstractTechnosols are a major component of urban areas with little to no value, but many benefits can be gained by the use of native plants for their ecological reclamation. The aim of this study is to examine the capacity of North American native woody species to establish in and remediate a wood preservative‐contaminated technosol. Nine species are planted in mesocosms containing highly contaminated or non‐contaminated synthetic technosols. Remediation potential and plant physiology parameters (survival, photosynthesis and root growth) are monitored during one growing season. Results show an inverse relation between species performance ranking in the non‐contaminated technosol compared to ranking in contaminated soil. Overall, Salix bebbiana and Sambucus canadensis show good potential for phytomanagement of heterogenous contaminated technosols, offering the best compromise between performance in non‐contaminated and contaminated soils. Most species are able to phytoextract copper (Cu), with Rhus typhina, Alnus crispa, and S. bebbiana showing the highest Cu concentrations in stems. The use of multiple native species for technosol reclamation can be beneficial due to the heterogeneous nature of soil contaminants.
Exploiting Folding and Degradation Machineries To Target Undruggable Proteins: What Can a Computational Approach Tell Us?
Authors: Serapian Stefano A. , Triveri Alice , Marchetti Filippo , Castelli Matteo , Colombo Giorgio 
Published: January 2021

AbstractAdvances in genomics and proteomics have unveiled an ever‐growing number of key proteins and provided mechanistic insights into the genesis of pathologies. This wealth of data showed that changes in expression levels of specific proteins, mutations, and post‐translational modifications can result in (often subtle) perturbations of functional protein–protein interaction networks, which ultimately determine disease phenotypes. Although many such validated pathogenic proteins have emerged as ideal drug targets, there are also several that escape traditional pharmacological regulation; these proteins have thus been labeled “undruggable”. The challenges posed by undruggable targets call for new sorts of molecular intervention. One fascinating solution is to perturb a pathogenic protein's expression levels, rather than blocking its activities. In this Concept paper, we shall discuss chemical interventions aimed at recruiting undruggable proteins to the ubiquitin proteasome system, or aimed at disrupting protein‐protein interactions in the chaperone‐mediated cellular folding machinery: both kinds of intervention lead to a decrease in the amount of active pathogenic protein expressed. Specifically, we shall discuss the role of computational strategies in understanding the molecular determinants characterizing the function of synthetic molecules typically designed for either type of intervention. Finally, we shall provide our perspectives and views on the current limitations and possibilities to expand the scope of rational approaches to the design of chemical regulators of protein levels.
Multiscale modeling of a modified Blalock‐Taussig surgery in a patient‐specific tetralogy of Fallot
Authors: Keramati Hamed , van Houts Lex , Chen Ching Kit , van de Vosse Frans , Nakao Masakazu , Kim Sangho , Leo Hwa Liang 
Published: January 2021

AbstractTetralogy of Fallot (TOF) is a congenital heart anomaly that causes a drastic reduction in the oxygen level. In this study, we coupled a lumped‐parameter model with a patient‐specific three‐dimensional (3D) model which included a modified Blalock‐Taussig (MBT) shunt. By forming a closed loop, we investigated the effects of certain parameters on the flow rates and the pressures at different locations of the developed network. A local sensitivity analysis on an initial zero‐dimensional (0D) closed‐loop model was conducted. The 0D lumped parameter (LP) model was then refined based on the results of the multiscale 0D‐3D model and the local sensitivity analysis was repeated for the refined 0D model. It was shown that the maximum pressure of the pulmonary bed had the highest sensitivity of 94% to the diameter of MBT shunt. We observed that the existence of the flow in the shunt during the diastole caused an elevated wall shear stress (WSS) in the pulmonary artery. In this work, we calculated the flow velocity and pressure field in a 3D patient‐specific aorta with an MBT shunt, and then we used the results to increase the accuracy of our LP model to simulate numerous 0D simulations in a significantly shorter time, which is potentially applicable for medical decision‐making.
Image‐based computational fluid dynamics for estimating pressure drop and fractional flow reserve across iliac artery stenosis: A comparison with in‐vivo measurements
Authors: Skopalik Simeon , Hall Barrientos Pauline , Matthews James , Radjenovic Aleksandra , Mark Patrick , Roditi Giles , Paul Manosh C. 
Published: January 2021

AbstractComputational Fluid Dynamics (CFD) and time‐resolved phase‐contrast magnetic resonance imaging (PC‐MRI) are potential non‐invasive methods for the assessment of the severity of arterial stenoses. Fractional flow reserve (FFR) is the current “gold standard” for determining stenosis severity in the coronary arteries but is an invasive method requiring insertion of a pressure wire. CFD derived FFR (vFFR) is an alternative to traditional catheter derived FFR now available commercially for coronary artery assessment, however, it can potentially be applied to a wider range of vulnerable vessels such as the iliac arteries. In this study CFD simulations are used to assess the ability of vFFR in predicting the stenosis severity in a patient with a stenosis of 77% area reduction (>50% diameter reduction) in the right iliac artery. Variations of vFFR, overall pressure drop and flow split between the vessels were observed by using different boundary conditions. Correlations between boundary condition parameters and resulting flow variables are presented. The study concludes that vFFR has good potential to characterise iliac artery stenotic disease.
Effects of platelet‐rich fibrin on human gingival and periodontal ligament fibroblast proliferation from chronic periodontitis versus periodontally healthy subjects
Authors: Goel Apoorv , Windsor L. Jack , Gregory Richard L. , Blanchard Steven B. , Hamada Yusuke 
Published: January 2021

AbstractBackgroundPlatelet‐rich fibrin (PRF), an autogenous blood concentrate, contains multiple growth factors and is used as an adjunct in the periodontal regeneration and implant site development procedures to stimulate wound healing. Patient‐related factors such as chronic periodontitis may affect the quality of PRF.ObjectivesThis study aimed to investigate and compare PRF's effects from patients diagnosed with generalized moderate or severe chronic periodontitis to patients who presented with intact periodontium on human gingival fibroblast (HGF) and human periodontal ligament fibroblast (HPLF) proliferation.Materials and methodsA total of 33 ml of whole intravenous blood was collected from each subject and centrifuged at 2700 rpm for 12 min in three 10 ml tubes, and 3 ml of blood was used for Complete Blood Count analysis. Three PRF clots were compressed to produce the membranes and liquid exudate. PRF membrane and 10% liquid exudate were exposed to 20,000 HPLFs/well or 25,000 HGFs/well in triplets from each subject in a 48 cell well plate. After 72 h of incubation, the conditioned media were evaluated by Water Soluble Tetrazolium‐1 assays to determine fibroblast proliferation. Controls included cells alone and media without cells. Complete blood counts were measured.ResultsSubjects in both groups were age and gender‐matched (intact 46.7 ± 11.4 years and periodontitis 54.8 ± 10.4 years, p‐value = 0.1344). Body Mass Index and White Blood Corpuscles in the periodontitis group was significantly higher than the intact group (p = 0.0176 and p = 0.0038) whereas no differences were seen for Red Blood Corpuscles (p = 0.2020), Hemoglobin (p = 0.2290) and Platelets (p = 4,094). There were no significant differences in the HGF and HPLF proliferation with PRF exudates and membranes between intact periodontium and periodontitis groups (all p > 0.05). However, PRF exudates in both groups induced significant more cell proliferation when compared to PRF membranes.ConclusionsPRF exudates induced significant proliferation of fibroblasts and can play a vital role in wound healing. The current study concluded that PRF membranes, in combination with PRF exudates, can be utilized for their therapeutic and wound healing potential, not affected by the periodontal condition of the patient.
Water as a reactant in the differential expression of proteins in cancer
Authors: Dick Jeffrey M. 
Published: January 2021

AbstractIntroduction. How proteomes differ between normal tissue and tumor microenvironments is an important question for cancer biochemistry. Methods. More than 250 datasets for differentially expressed (up‐ and downregulated) proteins compiled from the literature were analyzed to calculate the stoichiometric hydration state, which represents the number of water molecules in theoretical mass‐balance reactions to form the proteins from a set of basis species. Results. The analysis shows increased stoichiometric hydration state of differentially expressed proteins in cancer compared to normal tissue. In contrast, experiments with different cell types grown in 3D compared to monolayer culture, or exposed to hyperosmotic conditions under high salt or high glucose, cause proteomes to “dry out” as measured by decreased stoichiometric hydration state of the differentially expressed proteins. Conclusion. These findings reveal a basic physicochemical link between proteome composition and water content, which is elevated in many tumors and proliferating cells.
Nonlinear circuits with parallel‐/series‐connected HP‐type memory elements and their characteristic analysis
Authors: Liu Yue , Guo Zhang , Chau Tat Kei , Iu Herbert Ho‐Ching , Si Gangquan 
Published: January 2021

SummaryIn this paper, two nonlinear circuits are constructed based on the HP‐type flux‐/ charge‐controlled memory elements in parallel and series connections. Then, the phasor method is utilized to analyze and verify the frequency doubling mechanism between pinched hysteresis loops and the applied sinusoidal excitation. The expressions of equivalent admittance (denoted as YM) and impedance (denoted as ZM) for memory elements connected in parallel and series and the unified forms of which are also derived, respectively. Moreover, the mathematical models for the parallel‐/serial‐connected circuits are obtained and their characteristics are described. Meanwhile, the dual relationships, which come from the reciprocal relationship between YM and ZM, are also discovered based on their models. Furthermore, the gradual steady‐state oscillation and temporal behaviors are demonstrated for two nonlinear circuits. Finally, the experimental verification shows a good agreement between theoretical analysis and experimental results.
Auto‐clamping interface circuit for high electron mobility transistor‐based heavy metal detection sensor
Authors: Kishore Kaushal , Chaturvedi Nidhi , Akbar SA 
Published: January 2021

SummaryIn this paper, we present an improved full Wilson current mirror‐based interface system, which utilizes an auto‐balancing technique, for High Electron Mobility Transistor (HEMT)‐based biochemical sensors. The auto‐tuning technique maintains a constant voltage across the sensor and simultaneously provides an output voltage proportional to the measurand. The proposed circuit is particularly useful for HEMT‐based sensors with large offset current since the design performs base current compensation. The design and analysis of the proposed circuit are verified experimentally on a prototype Printed Circuit Board (PCB). The effectiveness of the circuit is proven by carrying out repeated experiments for evaluating linearity, accuracy, and standard deviation. The obtained result of the prototype shows that the proposed circuit is able to work from 300 Ω to 2.1 kΩ with a relative error of less than ±2%. The prototype is finally tested with an in‐house fabricated HEMT‐based heavy metal sensor. The measurement range of the proposed circuit is tunable according to the sensor operating range, which enables the potential use of the proposed circuit for a wide range of HEMT‐based sensors.
An energy‐efficient switching scheme based on distributing most significant bit capacitors for successive approximation register analog‐to‐digital converter
Authors: Yu Zhiguo , Wang Tao , Song Xinyu , Wang Tian , Liu Kangsheng , Gu Xiaofeng 
Published: January 2021

SummaryThis paper proposes an energy‐efficient switching scheme for successive approximation register (SAR) analog‐to‐digital converter (ADC). Compared with the traditional scheme with only two reference voltages, this switching scheme can save 95.93% of the switching energy and reduce the total capacitance by 75%. The most significant bit (MSB) capacitor is distributed into two parallel binary‐weighted capacitors, which results in a 1/2CV2ref reduction in the switching energy in the third comparison. The dummy capacitors are replaced with two sets of unit capacitors to avoid using the reference voltage of 1/2Vref during the last comparison.
A functional assembly framework based on implementable neurobionic material
Authors: Zou Xiang , Jiang Conglin , Sun Yirui , Zhao Donghua , Tong Yusheng , Mao Ying , Chen Liang 
Published: January 2021

AbstractNeurobionic material is an emerging field in material and translational science. For material design, much focus has already been transferred from von Neumann architecture to the neuromorphic framework. As it is impractical to reconstruct the real neural tissue solely from materials, it is necessary to develop a feasible neurobionics framework to realize advanced brain function. In this study, we proposed a mathematical neurobionic material model, and attempted to explore advanced function only by simple and feasible structures. Here an equivalent simplified framework was used to describe the dynamics expressed in an equation set, while in vivo study was performed to verify simulation results. In neural tissue, the output of neurobionic material was characterized by spike frequency, and the stability is based on the excitatory/inhibitory proportion. Spike frequency in mathematical neurobionic material model can spontaneously meet the solution of a nonlinear equation set. Assembly can also evolve into a certain distribution under different stimulations, closely related to decision making. Short‐term memory can be formed by coupling neurobionic material assemblies. In vivo experiments further confirmed predictions in our mathematical neurobionic material model. The property of this neural biomimetic material model demonstrates its intrinsic neuromorphic computational ability, which should offer promises for implementable neurobionic device design.
Mesenchymal stem cell‐glioblastoma interactions mediated via kinin receptors unveiled by cytometry
Authors: Pillat Micheli Mainardi , Oliveira‐Giacomelli Ágatha , das Neves Oliveira Mona , Andrejew Roberta , Turrini Natalia , Baranova Juliana , Lah Turnšek Tamara , Ulrich Henning 
Published: January 2021

AbstractGlioblastoma (GBM) is one of the most malignant and devastating brain tumors. The presence of highly therapy‐resistant GBM cell subpopulations within the tumor mass, rapid invasion into brain tissues and reciprocal interactions with stromal cells in the tumor microenvironment contributes to an inevitable fatal prognosis for the patients. We highlight the most recent evidence of GBM cell crosstalk with mesenchymal stem cells (MSCs), which occurs either by direct cell–cell interactions via gap junctions and microtubules or cell fusion. MSCs and GBM paracrine interactions are commonly observed and involve cytokine signaling, regulating MSC tropism toward GBM, their intra‐tumoral distribution, and immune system responses. MSC‐promoted effects depending on their cytokine and receptor expression patterns are considered critical for GBM progression. MSC origin, tumor heterogeneity and plasticity may also determine the outcome of such interactions. Kinins and kinin‐B1 and ‐B2 receptors play important roles in information flow between MSCs and GBM cells. Kinin‐B1 receptor activity favors tumor migration and fusion of MSCs and GBM cells. Flow and image (tissue) cytometry are powerful tools to investigate GBM cell and MSC crosstalk and are applied to analyze and characterize several other cancer types.