bluuebunny/crossref_metadata_2025_split huggingface dataset:
Hyperammonemia after capecitabine associated with occult impairment of the urea cycle
Authors: Chu Gilbert , Salzman Julia 
Published: April 2019

AbstractBackgroundCancer patients receiving chemotherapy often complain of “chemobrain” or cognitive impairment, but mechanisms remain elusive.MethodsA patient with gastric cancer developed delirium and hyperammonemia after chemotherapy with the 5‐fluorouracil pro‐drug capecitabine. Exome sequencing facilitated a search for mutations among 43 genes associated with hyperammonemia and affecting the urea cycle directly or indirectly.ResultsThe patient's urea cycle was impaired by capecitabine‐induced liver steatosis, and portosystemic shunting of gut ammonia into the systemic circulation. The patient was also heterozygous for amino acid substitution mutations previously reported to create dysfunctional proteins in 2 genes, ORNT2 (ornithine transporter‐2 for the urea cycle), and ETFA (electron transport flavoprotein alpha for fatty acid oxidation). The mutations explained the patient's abnormal plasma amino acid profile and exaggerated response to allopurinol challenge. Global population variations among the 43 hyperammonemia genes were assessed for inactivating mutations, and for amino acid substitutions predicted to be deleterious by complementary algorithms, SIFT and PolyPhen‐2. One or 2 deleterious mutations occur among the 43 genes in 13.9% and 1% of individuals, respectively.ConclusionsCapecitabine and 5‐fluorouracil inhibit pyrimidine biosynthesis, decreasing ammonia utilization. These drugs can induce hyperammonemia in susceptible individuals. The risk factors of hyperammonemia, gene mutations and liver dysfunction, are not rare. Diagnosis will trigger appropriate treatment and ameliorate brain toxicity.
Developing networks in disempowered communities: Experiencing hardships while focusing on opportunities
Authors: Stauss Kimberly , Jackson Brandon A. , Maxwell December 
Published: April 2019

AbstractThis study aims to present an evaluation and the process steps of a community‐based initiative (CBI) consisting of a group of organizations that work to enhance the lives of boys and men of colour. Using a participatory research model, the researchers collaborated with 14 community stakeholders to develop the questions during two data collection periods and reviewed the reports for accuracy. The findings were separated into two broad categories. The perceived challenges included a lack of clear goals and measurements of success, an absence of leadership and direction, and a shortage of resources. The successes included passion of partners, increased collaboration, and increasing and maintaining social capital within the community. The lessons learned from both data collection periods helped this CBI broaden its reach and collaboration efforts. Overall, this study provides suggestions to other CBIs as they embark on making changes in their own communities.
Synthesis and Antitumor Evaluation in Vitro of NO‐Donating Ursolic Acid‐Benzylidene Derivatives
Authors: Zhang Te , He Baoen , Yuan Huan , Feng Gaili , Chen Fenglian , Wu Aizhi , Zhang Lili , Lin Huiran , Zhuo Zhenjian , Wang Tao 
Published: April 2019

AbstractAntitumor activity of triterpenoid and its derivatives has attracted great attention recently. Our previous efforts led to the discovery of a series of NO‐donor betulin derivatives with potent antitumor activity. Herein, we prepared eight compounds derived from ursolic acid (UA). All the compounds were evaluated for their in vitro cytotoxicity against four human cancer cell lines (HepG‐2, MCF‐7, HT‐29 and A549). Among the compounds tested, compound 4a was found to be most active against HT‐29 (IC50=4.28 μm). Further biological assays demonstrated that compound 4a could induce cell cycle arrest at G1 phase and apoptosis in a dose‐dependent manner. In addition, compound 4a was found to upregulate pro‐apoptotic Bax, p53 and downregulate anti‐apoptotic Bcl‐2. All these results suggested that compound 4a is a potential candidate drug for the therapy of colon cancer.
Update on the clinical impact of mild aortic regurgitation after transcatheter aortic valve implantation: Insights from the Japanese multicenter OCEAN‐TAVI registry
Authors: Yoshijima Nobuhiro , Yanagisawa Ryo , Hase Hiromu , Tanaka Makoto , Tsuruta Hikaru , Shimizu Hideyuki , Fukuda Keiichi , Naganuma Toru , Mizutani Kazuki , Araki Motoharu , Tada Norio , Yamanaka Futoshi , Shirai Shinichi , Tabata Minoru , Ueno Hiroshi , Takagi Kensuke , Higashimori Akihiro , Watanabe Yusuke , Yamamoto Masanori , Hayashida Kentaro ,   On behalf of the OCEAN‐TAVI investigators
Published: April 2019

AbstractObjectivesThis study aimed to compare the clinical impact of mild postprocedural aortic regurgitation (post‐AR) to that of none‐trivial post‐AR after transcatheter aortic valve implantation (TAVI) and to identify the vulnerability factors to mild post‐AR.BackgroundModerate–severe post‐AR, associated with increased mortality, is an important issue. However, the clinical impact of mild post‐AR remains controversial.Methods and resultsWe analyzed data from 1,572 consecutive patients (1,026 of none‐trivial post‐AR and 546 of mild post‐AR) obtained from the Optimized transCathEter vAlvular Intervention (OCEAN‐TAVI) Japanese multicenter registry. We evaluated the 1‐year cumulative cardiovascular death and re‐hospitalization rates for heart failure (HF) after TAVI according to the degree of post‐AR. Kaplan–Meier curves showed no significant difference between “none‐trivial post‐AR” and “mild post‐AR” in terms of cardiovascular death, but a significant difference was noted in the cumulative incidence of re‐hospitalization for HF between the two groups (hazard ratio 1.57, 95% confidence interval 1.02–2.41, p = .04). In the stratified analysis, only in patients with not more than 50% of left ventricular ejection fraction (LVEF), concentric left ventricular hypertrophy (LVH), and none‐trivial pre‐procedural aortic regurgitation (pre‐AR), mild post‐AR resulted in a higher incidence of re‐hospitalization for HF.ConclusionsIn this study, the clinical impact of mild post‐AR compared to none‐trivial post‐AR tended to be augmented in the presence of reduced LVEF, concentric LVH, and none‐trivial pre‐AR. Pre‐procedure echocardiographic findings including LVEF, left ventricular geometry, and pre‐AR may help to judge the necessity of postdilatation in case of mild post‐AR just after the bioprosthesis deployment.
Mesenteric follicular lymphoma
Authors: Nishimura Yoshito , Yamamoto Akira , Takahara Masahiro , Otsuka Fumio 
Published: April 2019

AbstractWhen you see a patient with solid mesenteric tumors, malignant lymphoma should be considered as an important differential diagnosis. It is essential to include abdominal CT and 18F‐FDG PET/CT examinations in these patients for early diagnosis of malignant lymphoma, giving extra weight on patients' complaints.
A Broader‐scope Analysis of the Catalytic Reduction of Nitrophenols and Azo Dyes with Noble Metal Nanoparticles
Authors: Shultz Lorianne R. , Hu Lin , Preradovic Konstantin , Beazley Melanie J. , Feng Xiaofeng , Jurca Titel 
Published: April 2019

AbstractIn addition to the broad environmental implications associated with the removal of nitroaromatics from industrial effluent, the catalytic reduction of 4‐nitrophenol (4NP) has emerged as a benchmark model for quantifying catalytic activity of metal nanoparticles. Here we present a series of noble metal nanoparticles immobilized on amorphous carbon (Au@C, Ag@C, Pt@C and Pd@C). All materials show competitive catalytic activity over 4NP, amino‐substituted nitrophenols (ANPs) and azo dyes. Overall, Pd@C exhibits superior activity that increases further when exposed to recycling protocol. Moreover, testing all materials synthesized over a broader substrate scope with added functionalities reveals inconsistencies in the prognosticating ability of the ubiquitous 4NP model reaction. By incorporating variably substituted ANPs into the substrate scope and averaging performance, the resulting rank of catalyst activity more accurately reflects activity trends when applied to other reducible functionalities, such as ‐N=N‐ groups in azo dyes.
A Comprehensive Study on the Reductive Amination of 5‐Hydroxymethylfurfural into 2,5‐Bisaminomethylfuran over Raney Ni Through DFT Calculations
Authors: Zhou Kuo , Liu Haiyan , Shu Huimin , Xiao Shuwen , Guo Dechao , Liu Yingxin , Wei Zuojun , Li Xiaonian 
Published: April 2019

AbstractReductive amination of furfuryl alcohol, furfural and 5‐hydroxymethylfurfural (5‐HMF) were carried out on various metal catalysts. Over Raney Ni catalyst, we obtained the highest furfurylamine yields of 81.8 % and 94.0 % from furfuryl alcohol in absence and presence of H2, respectively. While furfural was used as the substrate, 100 % yield of furfurylamine could be achieved over Raney Ni under rather moderate conditions. Although 5‐HMF was completely converted over all catalysts used, the highest yield of 2,5‐bisaminomethylfuran (60.7 %) was obtained over Raney Ni at 160 °C in 12 h. The DFT calculations on the adsorption behavior of NH3 and H2 on different metal surfaces showed that the difference of the adsorption energy between NH3 and H2 on Ni is lower than those of other metals, indicating that less metal active sites on Ni surface is occupied by NH3, which leaves more active sites for dehydrogenation/hydrogenation reactions and in the end promotes the reductive amination reactions.
Highly Efficient Ru/MgO Catalyst with Surface‐Enriched Basic Sites for Production of Hydrogen from Ammonia Decomposition
Authors: Ju Xiaohua , Liu Lin , Zhang Xilun , Feng Ji , He Teng , Chen Ping 
Published: April 2019

AbstractDevelopment of highly active and stable catalyst for decomposition of ammonia to COx‐free hydrogen is an urgent and challenging task. Here, MgO (c‐MgO) supported Ru nanoparticles derived from Ru/4MgCO3 ⋅ Mg(OH)2 ⋅ 4H2O composite was prepared by deposition precipitation method and investigated as catalyst for NH3 decomposition. The use of 4MgCO3 ⋅ Mg(OH)2 ⋅ 4H2O as support precursor leads to high density of basic sites and highly dispersed Ru nanoparticles (3.8–6.0 nm) on the Ru/c‐MgO catalysts. Thus, the Ru/c‐MgO catalysts show much enhanced activities and robust stability in the long‐term run (over 100 hours). Characterization results reveal that the much enhanced dispersion of Ru nanoparticles, high density of surface base sites and strong interaction between Ru nanoparticles and c‐MgO all benefit the highly efficient Ru/c‐MgO catalysts in NH3 decomposition. Further improvements in activity can be achieved by modification of Ru/c‐MgO catalyst with an optimized KOH content. Therefore, it is believed that the use of 4MgCO3 ⋅ Mg(OH)2 ⋅ 4H2O as support precursor opens opportunity to achieve highly active and stable Ru/MgO catalysts through tuning the basic properties of catalysts.
Superior Photocatalytic Generation of H2in Water Medium Through Grafting a Cobalt Molecule Co‐Catalyst from Carbon Nitride Nanosheets
Authors: Zhang Jun‐Shuai , Zhang Wei‐De 
Published: April 2019

AbstractTo develop stable, efficient, non‐noble metal‐based photocatalysts for water splitting has become a long‐standing challenge. Here, cobalt−phenanthroline active species are grafted from metal‐free photosensitive carbon nitride nanosheets (CN) by dehydration reaction between pendant amino groups from CN and carboxyl groups of functional phenanthroline ligands for photocatalytic H2evolution in water medium. The cobalt complex unit serves as a cocatalyst to accelerate separation and transferring of photoexcited charge carriers, and reduce overpotential for H2evolution. The hybrid catalyst without any precious metals exhibits excellent performance of H2evolution (272 μmol g−1 h−1) and high stability during photocatalytic reaction. The finding not only develops a facile way to prepare high‐performance low‐cost photocatalysts for photocatalytic H2production, but also provides a new insight into optimizing the interface between cocatalysts and photosensitizers for photocatalytic reaction by grafting active sites directly from semiconductors.
Electrochemical Performance of Free‐Standing and Flexible Graphene and TiO2 Composites with Different Conductive Polymers as Electrodes for Supercapacitors
Authors: Jiang Lili , Luo Dan , Zhang Qinyong , Ma Sude , Wan Guojiang , Lu Xiong , Ren Zhifeng 
Published: April 2019

AbstractThe advantage of using composite electrode materials for energy storage is, to a large extent, the synergistic role of their components. Our work focuses on the investigation of the interactions of each phase, exploring the patterns found with the change of materials to provide theoretical or experimental foundations for future study. Here, conductive polymers (CPs), including polyaniline (PANi), polypyrrole (PPy), and polythiophene (PTh), as well as reduced graphene oxide (rGO), and TiO2 with the different crystalline phases of anatase and rutile were applied to form a series of free‐standing and flexible binary or ternary composite electrodes. The electrochemical behaviors of these composite electrodes are presented. The results indicate that the synergistic improvement in electrochemical performance is due to the incorporation of the different components. CPs significantly increase the current density of these composite films and contribute their pseudocapacitance to improve the specific capacitance, but lead to a decline in cycle stability. After introducing TiO2, both the specific capacitance and the cycle‐stability of rGO‐TiO2‐CP were synergistically improved. A CP can magnify the pseudocapacitance behavior of any of the TiO2 crystalline phases, and interactions vary with the specific CP and the specific TiO2 crystalline phase employed. The synergistic effects of the as‐prepared composites were theoretically predicted and explored.
(Isocyano Group π‐Hole)⋅⋅⋅[d‐MII] Interactions of (Isocyanide)[MII] Complexes, in which Positively Charged Metal Centers (d8‐M=Pt, Pd) Act as Nucleophiles
Authors: A. Katkova Svetlana , S. Mikherdov Alexander , A. Kinzhalov Mikhail , S. Novikov Alexander , A. Zolotarev Andrey , Boyarskiy Vadim P. , Kukushkin Vadim Yu. 
Published: April 2019

AbstractInspection of the X‐ray structures of the newly prepared trans‐[MII(CNXyl)2(DAPT)2]Cl(BF4) (M=Pd, Pt; Xyl=2,6‐Me2C6H3; DAPT=4,6‐diaminopyrimidine‐2(1H)‐thione) complexes and the appropriate Hirshfeld molecular surface analysis allowed the recognition of the previously unknown π‐hole⋅⋅⋅metal interactions between a ligated isocyano group (acting as a π‐hole donor) and the positively charged d8‐PtII and d8‐PdII metal centers (acting as nucleophiles); this is the first identification of π‐hole⋅⋅⋅metal interactions with triple‐bond species. Results of DFT calculations followed by the topological analysis of the electron density distribution within the framework of Bader's theory (quantum theory of atoms in molecules, QTAIM) confirmed the presence of these contacts. The electrostatic surface potential calculations indicated that π‐hole⋅⋅⋅metal contacts are formed upon interaction between the electrophilic isocyano C atom (π‐hole donor) and the nucleophilic d
orbital of the metal centers, which act as π‐hole acceptors. Available CCDC data were processed from the perspective of the π‐hole⋅⋅⋅metal interactions with isocyanide ligands, and their analysis disclosed the role of metal nucleophilicity in the corresponding π‐hole acceptor ability.
meta‐Nitration of Arenes Bearing ortho/para Directing Group(s) Using C−H Borylation
Authors: Li Xuejing , Deng Xingwang , Coyne Anthony G. , Srinivasan Rajavel 
Published: April 2019

AbstractHerein, we report the meta‐nitration of arenes bearing ortho/para directing group(s) using the iridium‐catalyzed C−H borylation reaction followed by a newly developed copper(II)‐catalyzed transformation of the crude aryl pinacol boronate esters into the corresponding nitroarenes in a one‐pot fashion. This protocol allows the synthesis of meta‐nitrated arenes that are tedious to prepare or require multistep synthesis using the existing methods. The reaction tolerates a wide array of ortho/para‐directing groups, such as −F, −Cl, −Br, −CH3, −Et, −iPr −OCH3, and −OCF3. It also provides regioselective access to the nitro derivatives of π‐electron‐deficient heterocycles, such as pyridine and quinoline derivatives. The application of this method is demonstrated in the late‐stage modification of complex molecules and also in the gram‐scale preparation of an intermediate en route to the FDA‐approved drug Nilotinib. Finally, we have shown that the nitro product obtained by this strategy can also be directly converted to the aniline or hindered amine through Baran's amination protocol.
Separation, Quantification and Structural Study of (+)‐Catechin and (–)‐Epicatechin by Ion Mobility Mass Spectrometry Combined with Theoretical Algorithms
Authors: Bian Xinyu , Zhao Bing , Pang Bo , Zheng Zhong , Liu Shu , Liu Zhiqiang , Song Fengrui 
Published: April 2019

Summary of main observation and conclusionTwo catechin epimers and their non‐covalent complexes with γ‐cyclodextrin were studied by using ion mobility coupled with mass spectrometry (IM‐MS). Rapid separation of complexes was achieved with the peak‐to‐peak resolution reaching 0.86 after optimization of IM condition. Collision cross section (CCS) was measured to explore the structural difference of complexes. A gap of 11.75 Å2 between two complexes was found. Molecular modeling and theoretical CCS calculation were adopted to explain the measurement results. Two binding ways of both complexes were found and the calculated CCS corresponds accurately to the measured CCS. Quantification of catechins in mixtures was performed and the relative error was less than 15%, indicating the effectiveness of quantification by IM‐MS.
Design of Natural‐Product‐Inspired Multitarget Ligands by Machine Learning
Authors: Grisoni Francesca , Merk Daniel , Friedrich Lukas , Schneider Gisbert 
Published: April 2019

AbstractA virtual screening protocol based on machine learning models was used to identify mimetics of the natural product (−)‐galantamine. This fully automated approach identified eight compounds with bioactivities on at least one of the macromolecular targets of (−)‐galantamine, with different polypharmacological profiles. Two of the computer‐generated hits possess an expanded spectrum of bioactivity on targets relevant to the treatment of Alzheimer's disease and are suitable for hit‐to‐lead expansion. These results advocate multitarget drug design by advanced virtual screening protocols based on chemically informed machine learning models.
Selective Transfer Coupling of Nitrobenzene to Azoxybenzene on Rh Nanoparticle Catalyst Promoted by Photoexcited Hot Electrons
Authors: Dai Xinyan , Wei Qilin , Duong Thao , Sun Yugang 
Published: April 2019

AbstractThe reaction rate and product selectivity of nitrobenzene reduction catalyzed on Rh nanocrystals of several nanometers in size are significantly improved under illumination of visible light. Light absorption in the Rh nanocrystals generates hot electrons that are injected into nitrobenzene molecules adsorbed on the Rh surface, accelerating the reduction of nitrobenzene and favoring the transfer coupling of reduced nitrobenzene intermediates into azoxybenzene. The photocatalytic performance is enhanced by loading the Rh nanocrystals on dielectric silica spheres with sizes of hundreds of nanometers, which exhibit strong surface scattering resonances to increase the light absorption power in the Rh nanocrystals. The large size of silica particles also improves the colloidal stability of the small Rh nanocrystals, benefiting the photocatalytic performance. This study highlights the promise of hot electrons in catalyzing hydrogenation reaction with improved kinetics and selectivity.
Universal gates on garbled circuit construction
Authors: Innocent A. Anasuya Threse , K Sangeeta , Prakash G. 
Published: April 2019

SummaryEfficient garbled circuit construction can lead to more practical secure computation protocols. Garbled circuit construction has been considered as a separate goal for optimization as efficiency of the secure computation protocol is directly related to the efficiency of garbled circuit construction. Various optimizations such as, point‐and‐permute technique, free‐XOR, garbled row reduction, and dual‐key cipher are proved to make the garbled circuit construction efficient. In this paper, we propose garbled circuit construction with the universal gates; for demonstration purpose, we have considered NOR gates and shown optimization on circuit construction in two models. By the use of single type of gate, the gate array in the circuit representation is eliminated and a constant value is used in protocols. In addition, we have reduced the number of rows in garbled table to two rows per gate with two or zero encryption calls during garbled circuit construction and two or zero decryption calls during evaluation of garbled circuit.
Nickel‐Catalyzed Stereodivergent Synthesis ofE‐ andZ‐Alkenes by Hydrogenation of Alkynes
Authors: Murugesan Kathiravan , Bheeter Charles Beromeo , Linnebank Pim R. , Spannenberg Anke , Reek Joost N. H. , Jagadeesh Rajenahally V. , Beller Matthias 
Published: April 2019

AbstractA convenient protocol for stereodivergent hydrogenation of alkynes toE‐ andZ‐alkenes by using nickel catalysts was developed. Simple Ni(NO3)2⋅6 H2O as a catalyst precursor formed active nanoparticles, which were effective for the semihydrogenation of several alkynes with high selectivity for theZ‐alkene (Z/E>99:1). Upon addition of specific multidentate ligands (triphos, tetraphos), the resulting molecular catalysts were highly selective for theE‐alkene products (E/Z>99:1). Mechanistic studies revealed that theZ‐alkene‐selective catalyst was heterogeneous whereas theE‐alkene‐selective catalyst was homogeneous. In the latter case, the alkyne was first hydrogenated to aZ‐alkene, which was subsequently isomerized to theE‐alkene. This proposal was supported by density functional theory calculations. This synthetic methodology was shown to be generally applicable in >40 examples and scalable to multigram‐scale experiments.
Synthesis, in vivo anticonvulsant testing, and molecular modeling studies of new nafimidone derivatives
Authors: Acar Mustafa F. , Sari Suat , Dalkara Sevim 
Published: April 2019

AbstractAn estimated 50 million people suffer epilepsy worldwide and 30% of the cases do not respond to current antiepileptic drugs (AEDs). Here, we report synthesis and anticonvulsant screening of new derivatives of nafimidone, a well‐known member of (arylakyl)azole anticonvulsants. The compounds showed promising protection against maximal electroshock (MES)‐induced seizures in mice and rats when administered via intraperitoneal (ip) and oral route. Especially, 5b, 5c, and 5i displayed outstanding activity in rats in MES test when given ip (ED50: 16.0, 15.8, and 11.8 mg/kg, respectively). Additionally, 5l was active against 6 Hz and corneal‐kindled mice models. Behavioral toxicity of the compounds was very low and their therapeutic indexes were high compared to some currently available AEDs. A number of pharmaceutically relevant descriptors and properties were predicted for the compounds in silico in comparison with a set of known drugs. Favorable results were obtained such as good blood–brain barrier permeability and high oral absorption, as well as drug‐likeness. 5l was found to show affinity to the benzodiazepine binding site of A‐type GABA receptor via molecular docking simulations.