bluuebunny/crossref_metadata_2025_split huggingface dataset:
Genetic overlap and causality between substance use disorder and attention‐deficit and hyperactivity disorder
Authors: Vilar‐Ribó Laura , Sánchez‐Mora Cristina , Rovira Paula , Richarte Vanesa , Corrales Montserrat , Fadeuilhe Christian , Arribas Lorena , Casas Miquel , Ramos‐Quiroga Josep Antoni , Ribasés Marta , Soler Artigas María 
Published: November 2020

AbstractSubstance use disorder (SUD) often co‐occur at high prevalence with other psychiatric conditions. Among them, attention‐deficit and hyperactivity disorder (ADHD) is present in almost one out of every four subjects with SUD and is associated with higher severity, more frequent polysubstance dependence and increased risk for other mental health problems in SUD patients. Despite studies suggesting a genetic basis in the co‐occurrence of these two conditions, the genetic factors involved in the joint development of both disorders and the mechanisms mediating these causal relationships are still unknown. In this study, we tested whether the genetic liability to five SUD‐related phenotypes share a common background in the general population and clinically diagnosed ADHD individuals from an in‐house sample of 989 subjects and further explored the genetic overlap and the causal relationship between ADHD and SUD using pre‐existing GWAS datasets. Our results confirm a common genetic background between ADHD and SUD and support the current literature on the causal effect of the liability to ADHD on the risk for SUD. We added novel findings on the effect of the liability of lifetime cannabis use on ADHD and found evidence of shared genetic background underlying SUD in general population and in ADHD, at least for lifetime cannabis use, alcohol dependence and smoking initiation. These findings are in agreement with the high comorbidity observed between ADHD and SUD and highlight the need to control for substance use in ADHD and to screen for ADHD comorbidity in all SUD patients to provide optimal clinical interventions.
Iron Heterogeneity in Early Active Multiple Sclerosis Lesions
Authors: Tham Mylyne , Frischer Josa M. , Weigand Stephen D. , Fitz‐Gibbon Patrick D. , Webb Samuel M. , Guo Yong , Adiele Reginald C. , Robinson Christopher A. , Brück Wolfgang , Lassmann Hans , Furber Kendra L. , Pushie M. Jake , Parisi Joseph E. , Lucchinetti Claudia F. , Popescu Bogdan F. 
Published: November 2020

ObjectiveMultiple sclerosis (MS) is a heterogeneous inflammatory demyelinating disease. Iron distribution is altered in MS patients' brains, suggesting iron liberation within active lesions amplifies demyelination and neurodegeneration. Whether the amount and distribution of iron are similar or different among different MS immunopatterns is currently unknown.MethodsWe used synchrotron X‐ray fluorescence imaging, histology, and immunohistochemistry to compare the iron quantity and distribution between immunopattern II and III early active MS lesions. We analyzed archival autopsy and biopsy tissue from 21 MS patients.ResultsImmunopattern II early active lesions contain 64% more iron (95% confidence interval [CI] = 17–127%, p = 0.004) than immunopattern III lesions, and 30% more iron than the surrounding periplaque white matter (95% CI = 3–64%, p = 0.03). Iron in immunopattern III lesions is 28% lower than in the periplaque white matter (95% CI = −40 to −14%, p < 0.001). When normalizing the iron content of early active lesions to that of surrounding periplaque white matter, the ratio is significantly higher in immunopattern II (p < 0.001). Microfocused X‐ray fluorescence imaging shows that iron in immunopattern II lesions localizes to macrophages, whereas macrophages in immunopattern III lesions contain little iron.InterpretationIron distribution and content are heterogeneous in early active MS lesions. Iron accumulates in macrophages in immunopattern II, but not immunopattern III lesions. This heterogeneity in the two most common MS immunopatterns may be explained by different macrophage polarization, origin, or different demyelination mechanisms, and paves the way for developing new or using existing iron‐sensitive magnetic resonance imaging techniques to differentiate among immunopatterns in the general nonbiopsied MS patient population. ANN NEUROL 2021;89:498–510
Enantioselective Pd0‐Catalyzed C(sp2)–H Arylation for the Synthesis of Chiral Warped Molecules
Authors: Savary David , Baudoin Olivier 
Published: November 2020

AbstractC−H activation‐based ring‐forming methods are a powerful approach for the construction of complex molecular architectures, especially those containing a congested stereocenter. Therefore, this strategy seems perfectly suited to address the synthesis of chiral polycyclic aromatic hydrocarbons (PAHs) and bowl‐shaped molecules, which are important target molecules in the field of organic electronic materials. Herein, we describe an enantioselective Pd0‐catalyzed C(sp2)−H arylation protocol for the synthesis of chiral fluoradenes and other warped molecules, which could serve to the bottom‐up construction of chiral PAHs. The current approach relies on the use of chiral bifunctional phosphine–carboxylate ligands and delivers diverse polycyclic compounds in high yield and with good to excellent enantioselectivity. The chiroptical properties of the obtained products were investigated, and some of them were found to have a strong ellipticity and an emission band located in the visible region.
Inhibition of Urease, a Ni‐Enzyme: The Reactivity of a Key Thiol With Mono‐ and Di‐Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies
Authors: Mazzei Luca , Contaldo Umberto , Musiani Francesco , Cianci Michele , Bagnolini Greta , Roberti Marinella , Ciurli Stefano 
Published: November 2020

AbstractThe inhibition of urease from Sporosarcina pasteurii (SPU) and Canavalia ensiformis (jack bean, JBU) by a class of six aromatic poly‐hydroxylated molecules, namely mono‐ and dimethyl‐substituted catechols, was investigated on the basis of the inhibitory efficiency of the catechol scaffold. The aim was to probe the key step of a mechanism proposed for the inhibition of SPU by catechol, namely the sulfanyl radical attack on the aromatic ring, as well as to obtain critical information on the effect of substituents of the catechol aromatic ring on the inhibition efficacy of its derivatives. The crystal structures of all six SPU‐inhibitors complexes, determined at high resolution, as well as kinetic data obtained on JBU and theoretical studies of the reaction mechanism using quantum mechanical calculations, revealed the occurrence of an irreversible inactivation of urease by means of a radical‐based autocatalytic multistep mechanism, and indicate that, among all tested catechols, the mono‐substituted 3‐methyl‐catechol is the most efficient inhibitor for urease.
Non‐Coordinative Binding of O2 at the Active Center of a Copper‐Dependent Enzyme
Authors: Leisinger Florian , Miarzlou Dzmitry A. , Seebeck Florian P. 
Published: November 2020

AbstractMolecular oxygen (O2) is a sustainable oxidation reagent. O2 is strongly oxidizing but kinetically stable and its final reaction product is water. For these reasons learning how to activate O2 and how to steer its reactivity along desired reaction pathways is a longstanding challenge in chemical research.[1] Activation of ground‐state diradical O2 can occur either via conversion to singlet oxygen or by one‐electron reduction to superoxide. Many enzymes facilitate activation of O2 by direct fomation of a metal‐oxygen coordination complex concomitant with inner sphere electron transfer. The formylglycine generating enzyme (FGE) is an unusual mononuclear copper enzyme that appears to follow a different strategy. Atomic‐resolution crystal structures of the precatalytic complex of FGE demonstrate that this enzyme binds O2 juxtaposed, but not coordinated to the catalytic CuI. Isostructural complexes that contain AgI instead of CuI or nitric oxide instead of O2 confirm that formation of the initial oxygenated complex of FGE does not depend on redox activity. A stepwise mechanism that decouples binding and activation of O2 is unprecedented for metal‐dependent oxidases, but is reminiscent of flavin‐dependent enzymes.
Sulfur‐Coordinated Organoiridium(III) Complexes Exert Breast Anticancer Activity via Inhibition of Wnt/β‐Catenin Signaling
Authors: Sun Qi , Wang Yi , Fu Qiuxia , Ouyang Ai , Liu Shanshan , Wang Zhongyuan , Su Zijie , Song Jiaxing , Zhang Qianling , Zhang Pingyu , Lu Desheng 
Published: November 2020

AbstractThe sulfur‐coordinated organoiridium(III) complexes pbtIrSS and ppyIrSS, which contain C,N and S,S (dithione) chelating ligands, were found to inhibit breast cancer tumorigenesis and metastasis by targeting Wnt/β‐catenin signaling for the first time. Treatment with pbtIrSS and ppyIrSS induces the degradation of LRP6, thereby decreasing the protein levels of DVL2, β‐catenin and activated β‐catenin, resulting in downregulation of Wnt target genes CD44 and survivin. Additionally, pbtIrSS and ppyIrSS can suppress cell migration and invasion of breast cancer cells. Furthermore, both complexes show the ability to inhibit sphere formation and mediate the stemness properties of breast cancer cells. Importantly, pbtIrSS exerts potent anti‐tumor and anti‐metastasis effects in mouse xenograft models through the blockage of Wnt/β‐catenin signaling. Taken together, our results indicate that pbtIrSS has great potential to be developed as a breast cancer therapeutic agent with a novel mechanism.
Polymorphism of 2D Imine Covalent Organic Frameworks
Authors: Li Yusen , Guo Linshuo , Lv Yongkang , Zhao Ziqiang , Ma Yanhang , Chen Weihua , Xing Guolong , Jiang Donglin , Chen Long 
Published: November 2020

AbstractWe designed and synthesized A2B2 type tetraphenyl benzene monomers (p‐, m‐, and o‐TetPB) which have the para‐, meta, and ortho‐substituted isomeric structures, for the direct construction of isomeric frameworks. Interestingly, both kagome (kgm) and monoclinic square (sql) framework isomers are produced from either p‐TetPB (C2h symmetry) or m‐TetPB (C2v symmetry) by changing reaction solvents, while their isomeric structures are characterized by X‐ray diffraction, computational simulation, microscopy, and sorption isotherm measurements. Only sql frameworks was formed for o‐TetPB (C2v symmetry), irrespective of reaction solvents. These results disclose a unique feature in the framework structural formation, that is, the geometry of monomers directs and dominates the lattice growth process while the solvent plays a role in the perturbation of chain growth pattern. The isomeric frameworks exhibit highly selective adsorption of vitamin B12 owing to pore shape and size differences.
Teerfarben‐basierte Koordinationskäfige und ‐helikate
Authors: Regeni Irene , Chen Bin , Frank Marina , Baksi Ananya , Holstein Julian J. , Clever Guido H. 
Published: November 2020

AbstractWir berichten über den Einbau klassischer Teerfarben (Michlers Keton, Methylen Blau, Rhodamin B und Kristallviolett) in selbstassemblierte Strukturen der Formel [Pd2L4]. Die Chromophore wurden unter Verwendung von Piperazin‐Linkern in bis‐monodentate Liganden integriert. Dies erlaubt die Erhaltung der für die intensive Farbgebung verantwortlichen auxochromen Dialkylamin‐Funktionen. Liganden mit Pyridin‐Donoren bilden laternenförmige dinukleare Käfige, während Chinolin‐Donoren stark gewundene [Pd2L4]‐Helikate ergeben. In einem Fall konnte mittels Röntgenstrukturanalyse eine [Pd3L6]‐Ringstruktur im Festkörper nachgewiesen werden. Für neun untersuchte Derivate, in Farben von Gelb bis Dunkelviolett, konnte mittels CD‐Spektroskopie chirale Induktion durch einen enantiomerenreinen Gast gezeigt werden. Ionenmobilitäts‐Massenspektrometrie erlaubt die Unterscheidung zweier Bindungsmodi. Nanostrukturen basierend auf dieser neuen Ligandenklasse versprechen Anwendungen in chiropitscher Erkennung, Photo‐Redox‐Katalyse und funktionalen Materialien.
A Fluorinated Carbanionic Substituent for Improving Water Solubility and Lipophilicity of Fluorescent Dyes
Authors: Yanai Hikaru , Hoshikawa Shoki , Moriiwa Yukiko , Shoji Atsushi , Yanagida Akio , Matsumoto Takashi 
Published: November 2020

AbstractInstallation of a carbanionic substituent, that is strongly stabilized by two (trifluoromethyl)sulfonyl (Tf=SO2CF3) groups, into several fluorescence dyes including boron‐dipyrromethenes (BODIPYs), fluoresceins, and aminocoumarins has been achieved by the 2,2‐bis(triflyl)ethylation reaction of the dye frameworks with highly electrophilic Tf2C=CH2, followed by neutralization with NaHCO3. Despite the contradiction between water solubility and lipophilicity, the carbanion‐decorated dyes thus obtained showed significant enhancement of not only water solubility but also lipophilicity. This work clearly demonstrates that the fluorinated, highly stabilized carbanionic substituent is a new option for controlling the macroscopic property of chemical materials.
Fast Li‐Ion Conductivity in Superadamantanoid Lithium Thioborate Halides
Authors: Kaup Kavish , Assoud Abdeljalil , Liu Jue , Nazar Linda F. 
Published: November 2020

AbstractLithium thioborates are promising fast Li‐ion conducting materials, with similar properties to their lithium thiophosphate counterparts that have enabled the development of solid‐state Li‐ion batteries. By comparison, thioborates have scarcely been developed, however, offering new space for materials discovery. Here we report a new class of lithium thioborate halides that adopt a so‐called supertetrahedral adamantanoid structure that houses mobile lithium ions and halide anions within interconnected 3D structural channels. Investigation of the structure using single‐crystal XRD, neutron powder diffraction, and neutron PDF reveals significant lithium and halide anion disorder. The phases are non‐stoichiometric, adopting slightly varying halide contents within the materials. These new superadamantanoid materials exhibit high ionic conductivities up to 1.4 mS cm−1, which can be effectively tuned by the polarizability of the halide anion within the channels.
Modular Synthesis of Organoboron Helically Chiral Compounds: Cutouts from Extended Helices
Authors: Full Julian , Panchal Santosh P. , Götz Julian , Krause Ana‐Maria , Nowak‐Król Agnieszka 
Published: November 2020

AbstractTwo types of helically chiral compounds bearing one and two boron atoms were synthesized by a modular approach. Formation of the helical scaffolds was executed by the introduction of boron to flexible biaryl and triaryl derived from small achiral building blocks. All‐ortho‐fused azabora[7]helicenes feature exceptional configurational stability, blue or green fluorescence with quantum yields (Φfl) of 18–24 % in solution, green or yellow solid‐state emission (Φflup to 23 %), and strong chiroptical response with large dissymmetry factors of up to 1.12×10−2. Azabora[9]helicenes consisting of angularly and linearly fused rings are blue emitters exhibitingΦflof up to 47 % in CH2Cl2and 25 % in the solid state. As revealed by the DFT calculations, their P–M interconversion pathway is more complex than that ofH1. Single‐crystal X‐ray analysis shows clear differences in the packing arrangement of methyl and phenyl derivatives. These molecules are proposed as primary structures of extended helices.
Charge‐Promoted Self‐Metalation of Porphyrins on an Oxide Surface
Authors: Egger Larissa , Hollerer Michael , Kern Christian S. , Herrmann Hannes , Hurdax Philipp , Haags Anja , Yang Xiaosheng , Gottwald Alexander , Richter Mathias , Soubatch Serguei , Tautz F. Stefan , Koller Georg , Puschnig Peter , Ramsey Michael G. , Sterrer Martin 
Published: November 2020

AbstractMetalation and self‐metalation reactions of porphyrins on oxide surfaces have recently gained interest. The mechanism of porphyrin self‐metalation on oxides is, however, far from being understood. Herein, we show by a combination of results obtained with scanning tunneling microscopy, photoemission spectroscopy, and DFT computations, that the self‐metalation of 2H‐tetraphenylporphyrin on the surface of ultrathin MgO(001) films is promoted by charge transfer. By tuning the work function of the MgO(001)/Ag(001) substrate, we are able to control the charge and the metalation state of the porphyrin molecules on the surface.
Coal‐Tar Dye‐based Coordination Cages and Helicates
Authors: Regeni Irene , Chen Bin , Frank Marina , Baksi Ananya , Holstein Julian J. , Clever Guido H. 
Published: November 2020

AbstractA strategy to implement four members of the classic coal‐tar dye family, Michler's ketone, methylene blue, rhodamine B, and crystal violet, into [Pd2L4] self‐assemblies is introduced. Chromophores were incorporated into bis‐monodentate ligands using piperazine linkers that allow to retain the auxochromic dialkyl amine functionalities required for intense colors deep in the visible spectrum. Upon palladium coordination, ligands with pyridine donors form lantern‐shaped dinuclear cages while quinoline donors lead to strongly twisted [Pd2L4] helicates in solution. In one case, single crystal X‐ray diffraction revealed rearrangement to a [Pd3L6] ring structure in the solid state. For nine examined derivatives, showing colors from yellow to deep violet, CD spectroscopy discloses different degrees of chiral induction by an enantiomerically pure guest. Ion mobility mass spectrometry allows to distinguish two binding modes. Self‐assemblies based on this new ligand class promise application in chiroptical recognition, photo‐redox catalysis and optical materials.
The analysis of cannabinoids in cannabis samples by supercritical fluid chromatography and ultra‐high‐performance liquid chromatography: A comparison study
Authors: Deidda Riccardo , Schelling Cédric , Roussel Jean‐Marc , Dispas Amandine , De Bleye Charlotte , Ziemons Éric , Hubert Philippe , Veuthey Jean‐Luc 
Published: November 2020

AbstractThe aim of this work was to develop a supercritical fluid chromatographic method to study the applicability of this emerging technique to cannabinoid analysis and showcase its advantages. During method development, the authors focused on nine phyto‐cannabinoids to assess the selectivity needed to potentially perform the quantitation of each cannabinoid. After method development, robustness studies were carried out on this method to gain more information about its qualitative behavior (in terms of critical resolutions) when varying some crucial parameters (concentration of additive, column temperature, starting gradient conditions and column batch). Once the robustness was evaluated and the parameters most affecting the selected responses were individuated, the SFC method was applied for a simulated routine use to generate quantitative results concerning the concentrations of the main cannabinoids in real cannabis samples. The samples were also analyzed by means of an ultra‐high‐performance liquid chromatographic method currently used in the laboratory for the same objective. Finally, the results obtained with both analytical methods were compared to evaluate their accordance. The Bland–Altman method was applied as a statistical strategy to evaluate the degree of accordance between the results generated and display the data in a difference plot. The ultra‐high performance supercritical fluid chromatography quantitative results were in accordance with the ultra‐high performance liquid chromatography results, demonstrating the applicability of this technique for cannabinoid analysis.
Design, synthesis, biological evaluation, and docking studies of some novel chalcones as selective COX‐2 inhibitors
Authors: Kaya Çavuşoğlu Betül , Sağlık Begüm N. , Acar Çevik Ulviye , Osmaniye Derya , Levent Serkan , Özkay Yusuf , Kaplancıklı Zafer A. 
Published: November 2020

AbstractA new series of chalcones (1−9) possessing an SO2CH3 COX‐2 pharmacophore at the para position of the C‐1 phenyl ring was synthesized via the Claisen–Schmidt condensation reaction and examined for their inhibition potential against cyclooxygenase (COX) enzymes. Their structures were elucidated by infrared, 1H NMR (nuclear magnetic resonance), 13C NMR, and high‐resolution mass spectroscopic methods. Enzyme inhibition studies revealed that most of the compounds showed a moderate‐to‐strong inhibitory activity (IC50 = 0.18−0.34 μM) against the COX‐2 enzyme as compared with celecoxib (IC50 = 0.12 μM), ibuprofen (IC50 = 5.33 μM), and nimesulide (IC50 = 1.68 μM). Among these compounds, 1‐[4‐(methylsulfonyl)phenyl]‐3‐(2,3‐dichlorophenyl)prop‐2‐en‐1‐one (5), 1‐[4‐(methylsulfonyl)phenyl]‐3‐(2,4‐dichlorophenyl)prop‐2‐en‐1‐one (6), and 1‐[4‐(methylsulfonyl)phenyl]‐3‐(2‐chloro‐6‐fluorophenyl)prop‐2‐en‐1‐one (8) became prominent with IC50 values of 0.21, 0.19, and 0.18 μM, respectively. According to molecular docking studies of the most effective compounds, it was found that the compounds interact with amino acids that are important in COX‐2 selectivity, such as Arg499 and Phe504.
The influence of distance between decoy and target on context effect: Attraction or repulsion?
Authors: Liao Jiejie , Chen Yujie , Lin Wuji , Mo Lei 
Published: November 2020

AbstractThe attraction effect in decision making refers to how preferences are influenced by an inferior option in the choice set. Recent studies challenged the robustness of attraction effect by manipulating the distance between decoy and target in perceptual decision‐making tasks. However, previous manipulation of the distance was not comprehensive and systematic enough. Whether the influence of distance between decoy and target on attraction effect would occur in high‐level decisions remains unclear. The present study conducted five experiments (two on perceptual decisions and three on preferential decisions) where the distance of the decoy to the target option was systematically manipulated. We found that the distance of the decoy to the target systematically changes the strength and the direction of the attraction effect and sometimes causes its opposite: repulsion effect. Specifically, such change of the context effect (from attraction to repulsion) follows a U‐shape function (technically regarding the relative choice share of the target option [RST] as a function of the target–decoy distance), which is in the shape of convex in the perceptual decisions but concave in the domain of preferential decisions. Our findings show how the distance of decoy to target influences the robustness of attraction effect in preferential and perceptual decisions.
A Review on Metabolites from Onchidium Genus: Chemistry and Bioactivity
Authors: Wang Bowen , Chen Deli , Yu Meng , Liu Yangyang , Liu Pinghuai , Zhang Xiaopo 
Published: November 2020

AbstractThe Onchidium genus (Mollusca, Gastropoda, Pulmonata, Systellommatophora, Onchidiidae family) is used as the important economical shellfish, due to the high nutritional value and medicinal value. Research over the previous decades indicated that Onchidium sp. mainly contains polypropionates, depsipeptides, terpenoids and other chemical components. Many biological activities of Onchidium (e. g., cytotoxic activities against tumor cells, anti‐viral and anti‐bacterial activities) have been reported. This review reports a total of 60 compounds, synthetic work and biological studies on Onchidium genus, covering the literature from 1978 to date, with a view to providing a reference and helping for the in‐depth research of this genus.