bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthese und Charakterisierung von nichtklassischen Polyinterhalogeniden basierend auf Brommonochlorid
Authors: Schmidt Benjamin , Sonnenberg Karsten , Beckers Helmut , Steinhauer Simon , Riedel Sebastian 
Published: May 2018

AbstractAufgrund eines sehr ausgeprägten σ‐Lochs bildet BrCl stärkere Halogenbrücken als Cl2 und Br2. Diese Stabilisierung ermöglicht die kristallographische Charakterisierung einer Vielzahl neuartiger Polyinterhalogenide mit Chlorid als Zentralion, z. B. in den Kristallstrukturen von [AsPh4][Cl(BrCl)3] und [CCl(NMe2)2][Cl(BrCl)5]. Darüber hinaus wird erstmals die Kristallstruktur eines oktaedrisch koordinierten, nichtklassischen Interhalogenids beschrieben. Das Tridekainterhalogenid‐Monoanion [Cl(BrCl)6]− besteht aus einem zentralen Chloridion, das von sechs BrCl‐Molekülen in einer leicht verzerrten oktaedrischen Struktur koordiniert wird. Alle beschriebenen Verbindungen wurden durch Einkristalldiffraktometrie, NMR‐ und Raman‐Spektroskopie sowie durch quantenchemische Rechnungen charakterisiert.
Organocatalyzed Domino [3+2] Cycloaddition/Payne‐Type Rearrangement using Carbon Dioxide and Epoxy Alcohols
Authors: Sopeña Sergio , Cozzolino Mariachiara , Maquilón Cristina , Escudero‐Adán Eduardo C. , Martínez Belmonte Marta , Kleij Arjan W. 
Published: May 2018

AbstractAn unprecedented organocatalytic approach towards highly substituted cyclic carbonates from tri‐ and tetrasubstituted oxiranes and carbon dioxide has been developed. The protocol involves the use of a simple and cheap superbase under mild, additive‐ and metal‐free conditions towards the initial formation of a less substituted carbonate product that equilibrates to a tri‐ or even tetrasubstituted cyclic carbonate under thermodynamic control. The latter are conveniently trapped in situ, providing overall a new domino process for synthetically elusive heterocyclic scaffolds. Control experiments provide a rationale for the observed cascade reactions, which demonstrate similarity to the well‐known Payne rearrangement of epoxy alcohols.
Synthesis and Characterization of Nonclassical Interhalides Based on Bromine Monochloride
Authors: Schmidt Benjamin , Sonnenberg Karsten , Beckers Helmut , Steinhauer Simon , Riedel Sebastian 
Published: May 2018

AbstractDue to a more distinct σ‐hole, BrCl is able to form stronger halogen bonds than those in polyhalogen anions based on Cl2 and Br2. This stabilization allows the crystallographic characterization of a variety of new polyinterhalides, in which chloride functions as the central ion as shown by the molecular structures of [AsPh4][Cl(BrCl)3] and [CCl(NMe2)2][Cl(BrCl)5]. Furthermore, the solid‐state structure of an octahedrally coordinated nonclassical interhalide is reported for the first time. The tridecainterhalide monoanion [Cl(BrCl)6]− consists of a central chloride ion, which is coordinated by six BrCl molecules in a slightly distorted octahedral structure. All new compounds were characterized by single‐crystal X‐ray diffraction (XRD), NMR and Raman spectroscopy, as well as quantum‐chemical calculations.
Synthesis, molecular docking, and pharmacological evaluation of N‐(2‐(3,5‐dimethoxyphenyl)benzoxazole‐5‐yl)benzamide derivatives as selective COX‐2 inhibitors and anti‐inflammatory agents
Authors: Kaur Avneet , Pathak Dharam P. , Sharma Vidushi , Wakode Sharad 
Published: May 2018

AbstractA series of N‐(2‐(3,5‐dimethoxyphenyl)benzoxazole‐5‐yl)benzamide derivatives (3am) was synthesized and evaluated for their in vitro inhibitory activity against COX‐1 and COX‐2. The compounds with considerable in vitro activity (IC50 < 1 μM) were evaluated in vivo for their anti‐inflammatory potential by the carrageenan‐induced rat paw edema method. Out of 13 newly synthesized compounds, 3a, 3b, 3d, 3g, 3j, and 3k were found to be the most potent COX‐2 inhibitors in the in vitro enzymatic assay, with IC50 values in the range of 0.06–0.71 μM. The in vivo anti‐inflammatory activity of these six compounds (3a, 3b, 3d, 3g, 3j, and 3k) was assessed by the carrageenan‐induced rat paw edema method. Compounds 3d (84.09%), 3g (79.54%), and 3a (70.45%) demonstrated significant anti‐inflammatory activity compared to the standard drug ibuprofen (65.90%) and were also found to be safer than ibuprofen, by ulcerogenic studies. A docking study was done using the crystal structure of human COX‐2, to understand the binding mechanism of these inhibitors to the active site of COX‐2.
Multistate multivariate statistical process control
Authors: Odom Gabriel J. , Newhart Kathryn B. , Cath Tzahi Y. , Hering Amanda S. 
Published: May 2018

AbstractFor high‐dimensional, autocorrelated, nonlinear, and nonstationary data, adaptive‐dynamic principal component analysis (AD‐PCA) has been shown to do as well or better than nonlinear dimension reduction methods in flagging outliers. In some engineered systems, designed features can create a known multistate scheme among multiple autocorrelated, nonlinear, and nonstationary processes, and incorporating this additional known information into AD‐PCA can further improve it. In simulations with one of three types of faults introduced, we compare accounting for the states versus ignoring them. We find that multistate AD‐PCA reduces the proportion of false alarms and reduces the average time to fault detection. Conversely, we also investigate the impact of assuming multiple states when only one exists, and find that as long as the number of observations is sufficient, this misspecification is not detrimental. We then apply multistate AD‐PCA to real‐world data collected from a decentralized wastewater treatment system during in control and out of control conditions. Multistate AD‐PCA flags a strong system fault earlier and more consistently than its single‐state competitor. Furthermore, accounting for the physical switching system does not increase the number of false alarms when the process is in control and may ultimately assist with fault attribution.
Effects of gut microbiota and time of treatment on tissue levels of green tea polyphenols in mice
Authors: Liu Anna B. , Tao Siyao , Lee Mao‐Jung , Hu Qi , Meng Xiaofeng , Lin Yong , Yang Chung S. 
Published: May 2018

AbstractThe previous studies have shown that tea polyphenols are metabolized by gut microbiota. This study investigated the effect of gut microbiota on the bioavailability, tissue levels, and degradation of tea polyphenols. Mice were treated with antibiotics (ampicillin/sulfamethoxazole/trimethoprim) in drinking water and the control mice received water for 11 days, and they were given an AIN93M diet enriched with 0.32% of Polyphenon E. The levels of catechins and their metabolites (if present) in the serum, liver, urine, and fecal samples were determined by high‐performance liquid chromatography. The results showed that treatment with antibiotics significantly increased the levels of the major polyphenol, (–)‐epigallocatechin‐3‐gallate (EGCG), in serum and liver samples. Antibiotics also raised the levels of some catechins in urine and fecal samples but decreased the levels of their metabolites. These results suggest that antibiotics eliminated gut microbes and increased the bioavailabilities of these tea catechins. In a second study, mice were given different concentrations of green tea infusions as the drinking fluid. The plasma levels of EGCG and (–)‐epicatechin‐3‐gallate (ECG) at day 112 were significantly lower than those at day 5. The urine levels of EGCG and ECG increased in the first 4 or 5 days, and then decreased to much lower levels at day 23 and beyond. In contrast, the levels of (–)‐epigallocatechin and (–)‐epicatechin showed a trend of increase during the 112‐day experiment, likely owing to microbial hydrolysis of EGCG and ECG. Both sets of experiments support the idea that the degradation of EGCG and ECG by gut microbiota decreases their bioavailabilities. © 2018 BioFactors, 44(4):348–360, 2018
A perception‐based emotion contagion model in crowd emergent evacuation simulation
Authors: Liu Zhen , Liu Tingting , Ma Minhua , Hsu Hui‐Huang , Ni Zhongrui , Chai Yanjie 
Published: May 2018

AbstractWith the increasing number of emergencies, the crowd simulation technology has attracted wide attention in the recent years. Existing emergencies have shown that individuals are easy to be influenced by others' emotion during the evacuation. This will make it easier for people to aggregate together and increase security risks. Some of the existing evacuation models without considering emotion are therefore not suitable for describing crowd behaviors in emergencies. We propose a perception‐based emotion contagion model and use multiagent technology to simulate crowd behaviors. Navigation points are introduced to guide the movement of the agents. Based on the proposed model, a prototype simulation system for crowd emotion contagion is developed. The comparative simulation experiments verify that the model can effectively deduct the evacuation time and crowd emotion contagion. The proposed model could be an assistant analysis method for crowd management in emergencies.
MicroRNA‐150 restores endothelial cell function and attenuates vascular remodeling by targeting PTX3 through the NF‐κB signaling pathway in mice with acute coronary syndrome
Authors: Luo Xian‐Yuan , Zhu Xiao‐Qing , Li Ying , Wang Xue‐Bin , Yin Wei , Ge Yi‐Shan , Ji Wei‐Min 
Published: May 2018

AbstractMicroRNAs (miRNAs) have been known to function as important regulators in the vascular system, with various physiopathological effects such as vascular remodeling and hypertension modulation. We aimed to explore whether microRNA‐150 (miR‐150) regulates endothelial cell function and vascular remodeling in acute coronary syndrome (ACS), and the involvement of PTX3 and NF‐κB signaling pathway. Ten normal mice and sixty ApoE−/− mice were chosen, and their coronary artery tissues and endothelial cells were extracted. ApoE−/− mice were injected with a series of inhibitor or mimic for miR‐150, or siRNA against PTX3. The miR‐150 expression, NF‐κB1, RELA, and PTX3 mRNA expression were assessed by reverse transcription quantitative polymerase chain reaction, and pentraxin‐3, p‐P50, and p‐P65 protein expression by Western blot analysis. Cell viability and migration were assessed by MTT assay and scratch test. Matrigel tube formation assay was employed to determine vascular remodeling of endothelial cells. The dual‐luciferase reporter assay verified that PTX3 was a target of miR‐150. Mice with ACS presented with decreased miR‐150 but increased PTX3. It was observed that the miR‐150 mimic and siRNA against PTX3 reduced levels of PTX3, NF‐κB1, and RELA in mice, and the miR‐150 inhibitor reversed the tendency. The in vitro cell experimentation proved that miR‐150 might facilitate endothelial cell proliferation, migration, and restrain vascular remodeling via inhibiting PTX3 expression. On the basis of the results of this study, it was hypothesized that miR‐150 could possibly maintain endothelial cell function and suppress vascular remodeling by inhibiting PTX3 through the NF‐κB signaling pathway in mice with ACS.
A huge asymptomatic pheochromocytoma
Authors: Machairas Nikolaos , Papaconstantinou Dimetrios , Papala Anna , Ioannidis Argyrios , Patapis Paul , Misiakos Evangelos P. 
Published: May 2018

Key Clinical MessageDue to their evolution in the retroperitoneal space, pheochromocytomas may grow significantly in size and remain asymptomatic for a long period of time. Normal values of urine catecholamine levels must not preclude the diagnosis of these endocrine lesions.
Metachronous gastric metastasis from lung primary, with synchronous pancreatic neuroendocrine carcinoma
Authors: El Hajj Ihab I. , Lawrence Karen A. , Tirkes Temel , Shahda Safi , Sherman Stuart 
Published: May 2018

Key Clinical MessageThe finding of gastric metachronous metastasis, several years after the diagnosis of primary lung large cell carcinoma is rare and incidental. Even more extremely rare is the finding of a synchronous primary pancreas cancer. EUS‐FNA with immunohistochemistry is useful for diagnosing metastatic lesions and differentiating those from synchronous primary lesions.
Recovery of muscle weakness and physical function in a patient with severe ICU‐acquired weakness following pulmonary embolism: A case report
Authors: Morimoto Yosuke , Sekino Motohiro , Eishi Kiyoyuki , Kozu Ryo 
Published: May 2018

Key Clinical MessageAlthough ICU‐AW is a common condition in critically ill, it is unclear which intervention is best to treat. We applied combined exercise training and nutritional supplementation, and these were effective to recover the skeletal muscle function and exercise capacity. We should recognize necessity of nutritional support in ICU‐AW patients.
Pathology after a combination of sequential and simultaneous unipolar radiofrequency ablation of ventricular tachycardia in a postmortem heart with cardiac sarcoidosis
Authors: Miyamoto Koji , Matsuyama Taka‐aki , Noda Takashi , Ishibashi‐Ueda Hatsue , Kusano Kengo 
Published: May 2018

Key Clinical MessageThis report shows a postmortem examination of a heart performed in a patient with cardiac sarcoidosis undergoing a sequential and simultaneous unipolar radiofrequency ablation. A combination of a sequential and simultaneous unipolar radiofrequency ablation might be useful for creating transmural ablation lesions on the interventricular septum in patients with cardiac sarcoidosis.
Enhancement in Oxygen Reduction Reaction Activity of Nitrogen‐Doped Carbon Nanostructures in Acidic Media through Chloride‐Ion Exposure
Authors: Jain Deeksha , Mamtani Kuldeep , Gustin Vance , Gunduz Seval , Celik Gokhan , Waluyo Iradwikanari , Hunt Adrian , Co Anne C. , Ozkan Umit S. 
Published: May 2018

AbstractNitrogen‐doped carbon nanostructures (CNx) are promising cathode materials as catalysts for the oxygen reduction reaction (ORR) in polymer electrolyte membrane (PEM) fuel cells. Incorporation of chlorine into CNx catalysts using a facile methodology can lead to a significant improvement in the ORR activity in acidic media, as confirmed by electrochemical half‐cell measurements. The chlorine‐containing CNx catalyst (CNx−Cl) is synthesized by soaking CNx powder in 0.3 M HCl. The analysis of near‐edge X‐ray absorption fine structure spectra collected in the C K‐edge region and Fourier‐transform infrared spectra confirm the formation of C−Cl bonds in CNx−Cl. X‐ray photoelectron spectroscopy (XPS) results reveal the presence of three distinct chlorine species in the CNx−Cl sample: (i) organic chlorine (C−Cl), (ii) anionic chloride in the positively charged environment of a pyridinium ring (N+Cl−), and (iii) physisorbed ionic chloride. Results from temperature‐programmed desorption studies under inert atmosphere corroborate the conclusions from XPS depth profiling analysis. The improvement in ORR activity after exposure of the CNx catalyst to chloride anions can be attributed to the creation of C−Cl functionalities as additional active sites. The difference in the electronegativity of C and Cl atoms results in a net positive charge on adjacent carbon sites, leading to the side‐on adsorption of oxygen molecules and breakage of the O−O bond during ORR.
Efficiency of Water‐Soluble Nitroxide Biradicals for Dynamic Nuclear Polarization in Rotating Solids at 9.4 T: bcTol‐M and cyolyl‐TOTAPOL as New Polarizing Agents
Authors: Geiger Michel‐Andreas , Jagtap Anil P. , Kaushik Monu , Sun Han , Stöppler Daniel , Sigurdsson Snorri T. , Corzilius Björn , Oschkinat Hartmut 
Published: May 2018

AbstractNitroxide biradicals are very efficient polarizing agents in magic angle spinning (MAS) cross effect (CE) dynamic nuclear polarization (DNP) nuclear magnetic resonance (NMR). Many recently synthesized, new radicals show superior DNP‐efficiency in organic solvents but suffer from insufficient solubility in water or glycerol/water for biological applications. We report DNP efficiencies for two new radicals, the water‐solublebcTol‐Mandcyolyl‐TOTAPOL, and include a comparison with three known biradicals,TOTAPOL,bcTol, andAMUPol. They differ by linker groups, featuring either a 3‐aminopropane‐1,2‐diol or a urea tether, or by the structure of the alkyl substituents that flank the nitroxide groups. For evaluating their performances, we measured both signal enhancementsϵand DNP‐enhanced sensitivityκ, and compared the results to electron spin relaxation data recorded at the same magnetic field strength (9.4 T). In our study, differences in DNP efficiency correlate with changes in the nuclear polarization dynamics rather than electron relaxation. The ratios of their individualϵandκdiffer by up to 20 %, which is explained by starkly different nuclear polarization build‐up rates. For the radicals compared here empirically, using proline standard solutions, the new radicalbcTol‐Mperforms best while being most soluble in water/glycerol mixtures.
Long‐Term Stability of the Oxidized Hole‐Transporting Materials used in Perovskite Solar Cells
Authors: Kasparavicius Ernestas , Magomedov Artiom , Malinauskas Tadas , Getautis Vytautas 
Published: May 2018

AbstractThe vast majority of the hole transporting materials require the use of chemical doping as an essential step for preparation of efficient perovskite solar cells. An oxidized organic hole‐transporting material, obtained during a doping procedure, could potentially be one of the weak links in the device composition. It is not uncommon for the solar cell to heat up under summer sun; therefore, all device components must possess some degree of resistance to repetitive thermal stress. In the current publication, a series of oxidized hole‐transporting materials have been synthesized and their long‐term stability investigated. During thermal stability testing of the films, kept at 100 °C under an inert atmosphere, it was observed that oxidized HTMs start to degrade and partly revert to original unoxidized material. It is known that oxidized HTM, formed during doping, is responsible for the increased conductivity and ultimately for better efficiency of hole extraction process in the PSC device; therefore, observed instability of the oxidized HTMs in the thin films at elevated temperatures could be one of the causes of drop in conductivity reported for the doped spiro‐OMeTAD. It could also potentially be one of the reasons why perovskite solar cells lose their efficiency under prolonged thermal stress.
Bond Rotation in an Aromatic Carbaporphyrin: Allyliporphyrin
Authors: Hong Jung‐Ho , Aslam Adil S. , Ko Min‐Sung , Choi Jonghoon , Lee Yunho , Cho Dong‐Gyu 
Published: May 2018

AbstractAllyliporphyrin is a carbaporphyrin that has replaced one pyrrole with an allyl group. Dynamic behavior (bond rotation) was observed by variable temperature 1H NMR and 2D‐NOESY NMR spectroscopy and theoretically examined by DFT calculations. These studies revealed that well‐defined bond rotation was first observed in the limited space of the carbaporphyrin from 2 through cis‐2 and the calculated rotational barrier was low enough, with the relative energy level of cis‐2 only 0.65 kcal mol−1 higher than 2. The synthesized allyliporphyrin (2) is a strongly aromatic macrocycle as indicated by the chemical shifts of its inner NH and CH signals. However, its palladium complex displayed reduced aromaticity due to the tilted thiophene of Pd‐2.
Titan‐Slime – zwischen Hightech und Spielzeug
Authors: Lühken Arnim , Sgoff Dieter 
Published: May 2018

AbstractSlime fasziniert als gummielastische Masse. Im Chemieunterricht kann es einfach hergestellt werden und regt zu fachlichen Fragestellungen an. Problematisch ist die Verwendung von Borverbindungen bei der Herstellung, diese können jedoch durch unbedenkliche Chemikalien ersetzt werden. Die Verwendung von Titan(IV)‐Komplexverbindungen bietet hier nun eine weitere Variante der Slime‐Herstellung, die zu einem hervorragend gummielastischen Produkt und darüber hinaus zu Fragestellungen mit hoch signifikanten Bezügen zur technischen Lebenswelt führt.
Targeted Delivery of DNA‐Au Nanoparticles across the Blood–Brain Barrier Using Focused Ultrasound
Authors: Chan Tiffany G. , Morse Sophie V. , Copping Matthew J. , Choi James J. , Vilar Ramon 
Published: May 2018

AbstractNanoparticles have been widely studied as versatile platforms for in vivo imaging and therapy. However, their use to image and/or treat the brain is limited, as they are often unable to cross the blood–brain barrier (BBB). To overcome this problem, herein we report the use of focused ultrasound in vivo to successfully deliver DNA‐coated gold nanoparticles to specific locations in the brains of mice.
Analyzing the clinical actionability of germline pharmacogenomic findings in oncology
Authors: Wellmann Rebecca , Borden Brittany A. , Danahey Keith , Nanda Rita , Polite Blase N. , Stadler Walter M. , Ratain Mark J. , O'Donnell Peter H. 
Published: May 2018

BACKGROUNDGermline and tumor pharmacogenomics impact drug responses, but germline markers less commonly guide oncology prescribing. The authors hypothesized that a critical number of clinically actionable germline pharmacogenomic associations exist, representing clinical implementation opportunities.METHODSIn total, 125 oncology drugs were analyzed for positive germline pharmacogenomic associations in journals with impact factors ≥5. Studies were assessed for design and genotyping quality, clinically relevant outcomes, statistical rigor, and evidence of drug‐gene effects. Associations from studies of high methodologic quality were deemed potentially clinically actionable, and translational summaries were written as point‐of‐care clinical decision support (CDS) tools and formally evaluated using the Appraisal of Guidelines for Research and Evaluation (AGREE) II instrument.RESULTSThe authors identified germline pharmacogenomic results for 56 of 125 oncology drugs (45%) across 173 publications. Actionable associations were detected for 12 drugs, including 6 that had germline pharmacogenomic information within US Food and Drug Administration labels or published guidelines (capecitabine/fluorouracil/dihydropyrimidine dehydrogenase [DPYD], irinotecan/uridine diphosphate glucuronosyltransferase family 1 member A1 [UGT1A1], mercaptopurine/thioguanine/thiopurine S‐methyltransferase [TPMT], tamoxifen/cytochrome P450 [CYP] family 2 subfamily D member 6 [CYP2D6]), and 6 others were novel (asparaginase/nuclear factor of activated T‐cells 2 [NFATC2]/human leukocyte antigen D‐related β1 [HLA‐DRB1], cisplatin/acylphosphatase 2 [ACYP2], doxorubicin/adenosine triphosphate‐binding cassette subfamily C member 2/Rac family small guanosine triphosphatase 2/neutrophil cytosolic factor 4 [ABCC2/RAC2/NCF4], lapatinib/human leukocyte antigen DQ α1 [HLA‐DQA1], sunitinib/cytochrome P450 family 3 subfamily A member 5 [CYP3A5], vincristine/centrosomal protein 72 [CEP72]). By using AGREE II, the developed CDS summaries had high mean ± standard deviation scores (maximum score, 100) for scope and purpose (92.7 ± 5.1) and rigour of development (87.6 ± 7.4) and moderate yet robust scores for clarity of presentation (58.6 ± 25.1) and applicability (55.9 ± 24.6). The overall mean guideline quality score was 5.2 ± 1.0 (maximum score, 7). Germline pharmacogenomic CDS summaries for these 12 drugs were recommended for implementation.CONCLUSIONSSeveral oncology drugs have actionable germline pharmacogenomic information, justifying their delivery through institutional pharmacogenomic implementations to determine clinical utility. Cancer 2018;124:3052‐65. © 2018 American Cancer Society.