bluuebunny/crossref_metadata_2025_split huggingface dataset:
De novo Design of Organic Photocatalysts: Bithiophene Derivatives for the Visible‐light Induced C−H Functionalization of Heteroarenes
Authors: Bottecchia Cecilia , Martín Raúl , Abdiaj Irini , Crovini Ettore , Alcazar Jesús , Orduna Jesús , Blesa María Jesús , Carrillo José R. , Prieto Pilar , Noël Timothy 
Published: December 2018

AbstractHerein, we report the de novo synthesis and characterization of a series of substituted bithiophene derivatives as novel and inexpensive organic photocatalysts.DFT calculations were used to predict a priori their absorption spectra and redox potentials, which were then confirmed with empirical data. The photocatalytic activity of this novel class of organic photoredox catalyst was demonstrated in two visible‐light mediated strategies for the C−H functionalization of heteroarenes. The implementation of these strategies in a continuous‐flow photo‐microreactor afforded moderate to excellent yields within few minutes of reaction time. Due to their straightforward synthesis, low cost and good photocatalytic properties we believe that the proposed bithiophene derivatives could be employed as a new class of organic photoredox catalysts.magnified image
EPR Spectroscopy Detects Various Active State Conformations of the Transcriptional Regulator CueR
Authors: Sameach Hila , Ghosh Shreya , Gevorkyan‐Airapetov Lada , Saxena Sunil , Ruthstein Sharon 
Published: December 2018

AbstractThe interactions between proteins and their specific DNA sequences are the basis of many cellular processes. Hence, developing methods to build an atomic level picture of these interactions helps improve our understanding of key cellular mechanisms. CueR is an Escherichia coli copper‐sensing transcription regulator. The inhibition of copper‐sensing transcription regulators can kill pathogens, without harming the host. Several spectroscopic studies and crystallographic data have suggested that changes in the conformation of both the DNA and the protein control transcription. However, due to the inadequate resolution of these methods, the exact number of active conformations of CueR has not been determined. Resolving the structure of CueR in its active state is highly important for the development of specific inhibitors. Herein, the potential of double‐histidine (dHis)‐based CuII spin labeling for the identification of various conformational states of CueR during transcription is shown.
Renaissance of Organic Triboluminescent Materials
Authors: Mukherjee Sanjoy , Thilagar Pakkirisamy 
Published: December 2018

AbstractSolid‐state luminescence of organic dyes is an elusive frontier, and understanding and designing solid‐state stimuli‐responsive materials is not trivial. “Mechanoluminescence” (ML) or “triboluminescence” (TL), which is associated with fracture or force‐initiated luminescence from a material, is currently attracting new interest. Fracturing the surfaces of organic crystals ordered in noncentrosymmetric space groups can electronically excite the surface and neighboring molecules through piezo‐ or pyroelectric effects, and this can result in luminescence when the molecules relax back to their ground states. The combined duration of these two consecutive phenomena leads to force‐generated luminescence or TL. Although TL has been known for a very long time, examples of TL‐active materials are scarce, but are increasing as synthetic and characterization procedures develop. The question is now whether the relatively rare phenomenon of TL needs to be reevaluated to obtain a broader understanding of the subject.
Dinaphthobenzo[1,2:4,5]dicyclobutadiene: Antiaromatic and Orthogonally Tunable Electronics and Packing
Authors: Jin Zexin , Yao Ze‐Fan , Barker Kayla P. , Pei Jian , Xia Yan 
Published: December 2018

AbstractPolycyclic conjugated hydrocarbons containing antiaromatic four‐membered cyclobutadienoids (CDB) are of great fundamental and technical interest. However, their challenging synthesis has hampered the exploration and understanding of such systems. Reported herein is a modular and efficient synthesis of novel CBD‐containing acene analogues, dinaphthobenzo[1,2:4,5]dicyclobutadiene (DNBDCs), with orthogonally tunable electronic properties and molecular packing. The design also features strong antiaromaticity of the CBD units, as revealed by nucleus‐independent chemical shift and anisotropy of the induced current density calculations, as well as X‐ray crystallography. Tuning the size of silyl substituents resulted in the most favorable “brick‐layer” packing for triisobutylsilyl‐DNBDC and a charge mobility of up to 0.52 cm2 V−1 s−1 in field‐effect transistors.
Photooxidase‐Mimicking Nanovesicles with Superior Photocatalytic Activity and Stability Based on Amphiphilic Amino Acid and Phthalocyanine Co‐Assembly
Authors: Han Jingjing , Liu Kai , Chang Rui , Zhao Luyang , Yan Xuehai 
Published: December 2018

AbstractEnzyme mimics have broad applications in catalysis and can assist elucidation of the catalytic mechanism of natural enzymes. However, challenges arise from the design of catalytic sites, the selection of host molecules, and their integration into active three‐dimensional structures. Herein, we describe the development of a photooxidase mimic by synergetic molecular self‐assembly. 9‐Fluorenylmethyloxycarbonyl‐l‐histidine undergoes efficient co‐assembly with phthalocyanine into nanovesicles with tunable particle size and membrane thickness. The obtained nanovesicles can be used as catalysts for reactive‐oxygen‐mediated photosensitive oxidation with improved efficiency and stability. This work highlights the co‐assembly of simple building blocks into a supramolecular photocatalyst, which might give insight into possible evolutionary paths of photocatalytic membrane systems, and might allow facile transfer into photosensitive nanoreactors or artificial organelles.
Investigation of the Physical and Tribological Properties of Iso‐Oleic Acid
Authors: Biresaw Girma , Ngo Helen , Dunn Robert 
Published: December 2018

AbstractOleic acid was isomerized into iso‐oleic acid using a modified ferrite zeolite catalyst. The isomerization produced a mixture of iso‐oleic acid isomers, with a methyl branching at the double bond, whose position has been randomly distributed along the fatty‐acid chain. The effect of isomerization on the physical and tribological properties of iso‐oleic acid relative to oleic acid was investigated. The neat fatty acids and their blends in polyalphaolefin (PAO‐6) and high‐oleic sunflower oil (HOSuO) base oils were used in the investigations. Relative to neat oleic acid, neat iso‐oleic acid displayed: higher kinematic viscosity but lower viscosity index (VI) and acid number; lower pour point (PP) and cloud point (CP); better oxidation stability; similar four‐ball (4‐ball) antiwear friction and wear; and similar 4‐ball extreme pressure weld point. Blends (0–10%, w/w) of iso‐oleic and oleic acid in PAO‐6 displayed the following similar trends with increasing concentration: mildly decreasing kinematic viscosity at 40 and 100 °C; increasing VI; lower coefficient of friction; and no change in wear. Blends (0–10%, w/w) of iso‐oleic and oleic acid in HOSuO displayed the following similar trends: decreasing oxidation stability with increasing concentration; constant PP and CP with increasing concentration.
CCNG1 (Cyclin G1) regulation by mutant‐P53 via induction of Notch3 expression promotes high‐grade serous ovarian cancer (HGSOC) tumorigenesis and progression
Authors: Xu Ying , Zhang Qing , Miao Chunying , Dongol Samina , Li Yinuo , Jin Chenjuan , Dong Ruifeng , Li Yingwei , Yang Xingsheng , Kong Beihua 
Published: December 2018

AbstractTP53 mutation is considerably common in advanced high‐grade serous ovarian cancer (HGSOC) and significantly associated with a poor prognosis. In this study, we investigated the role of Cyclin G1 (CCNG1), a target gene of wild‐type TP53 (P53wt), in HGSOC and the possible regulatory mechanism between TP53 mutant (P53mt) and CCNG1 in the progression of HGSOC. High expression level of CCNG1 was found in 61.3% of HGSOC tissues and only 18.2% in fimbriae of fallopian tubes. Additionally, overexpression of CCNG1 was significantly associated with a shorter overall survival (P < 0.0001) and progression‐free survival (P < 0.0004) in HGSOC patients. In vitro, CCNG1 promoted both tumor cell motility by inducing epithelial‐mesenchymal transition (EMT) and resistance to cisplatin (CDDP). In vivo, knockdown expression of CCNG1 inhibited cancer metastasis. Furthermore, P53mt increased the expression of CCNG1 by regulating Notch3 expression, and a positive correlation between CCNG1 and Notch3 protein expression was observed by Immunohistochemistry (IHC) (r = 0.39, P: 0.01528). In conclusion, the activation of P53mt‐Notch3‐CCNG1 pathway was responsible for tumor progression to advanced disease with correlation with worse prognosis in patients with HGSOC. These data suggest a possible molecular mechanism of disease and highlights CCNG1’s potential role as a therapeutic target in HGSOC.
The prognostic significance of circulating tumor cells in head and neck and non‐small‐cell lung cancer
Authors: Kulasinghe Arutha , Kapeleris Joanna , Kimberley Rebecca , Mattarollo Stephen R. , Thompson Erik W. , Thiery Jean‐Paul , Kenny Liz , O’Byrne Ken , Punyadeera Chamindie 
Published: December 2018

AbstractTumor biopsy is the gold standard for the assessment of clinical biomarkers for treatment. However, tumors change dynamically in response to therapy, and there remains a need for a more representative biomarker that can be assayed over the course of treatment. Circulating tumor cells (CTCs) may provide clinically important and comprehensive tumoral information that is predictive of treatment response and outcome. Blood samples were processed for CTCs from 56 patients using the ClearCell FX system. Captured cells were phenotyped for CTC clusters and markers for immunotherapy (PD‐L1) CTC chromosomal architecture (ALK, EGFR). CTCs were isolated in 11/23 (47.8%) of head and neck cancer (HNC) patients and 17/33 (51.5%) of non‐small‐cell lung cancer (NSCLC) patients. CTCs were determined to be PD‐L1‐positive in 6/11 (54.4%) HNC and 11/17 (64.7%) NSCLC cases, respectively. 3D chromosomal DNA FISH for ALK and EGFR molecular targets showed better resolution than in 2D when imaging CTCs. HNC CTC‐positive patients had shorter progression‐free survival (PFS) (hazard ratio[HR]: 4.946; 95% confidence internal[CI]:1.571‐15.57; P = 0.0063), and PD‐L1‐positive CTCs were found to be significantly associated with worse outcome ([HR]:5.159; 95% [CI]:1.011‐26.33; P = 0.0485). In the advanced stage NSCLC patient cohort, PFS was not found to be associated with CTCs prior to therapy ([HR]:2.246; 95% [CI]:0.9565‐5.273; P = 0.0632), nor the presence of PD‐L1 expression ([HR]:1.646; 95% [CI]:0.5128‐5.283; P = 0.4023). This study demonstrated that CTCs are predictive of poorer outcomes in HNC and provides distinct and separate utility for CTCs in HNC and NSCLC, which may be more representative of the disease burden and overall survival than the parameters used to measure them.
Variations in the Components and Antioxidant and Tyrosinase Inhibitory Activities of Styphnolobium japonicum (L.) Schott Extract during Flower Maturity Stages
Authors: Wang Ji‐Rui , Li Long‐Yun , Tan Jun , Song Xu‐Hong , Chen Da‐Xia , Xu Jin , Ding Gang 
Published: December 2018

AbstractStyphnolobium japonicum (L.) Schott is widely cultivated in China, and its flowers and flower buds (FFB‐SJ) are commonly used as traditional Chinese medicine. This work aimed to assess variations in the chemical components and antioxidant and tyrosinase inhibitory activities of S. japonicum extract during five flower maturity stages (ES1–ES5). The results showed that the contents of total flavonoids, rutin, and narcissin were highest at ES1, whereas the contents of quercetin and isorhamnetin were highest at ES3. ES1 presented considerable antioxidant activities in terms of reducing power (RP) and 1,1‐diphenyl‐2‐picrylhydrazyl radical (DPPH.) and hydroxyl radical (.OH) scavenging capacity, whereas ES3 showed excellent tyrosinase inhibitory activity and 2,2′‐azinobis(3‐ethylbenzothiazoline‐6‐sulfonic acid) radical (ABTS.+)‐ and O2.−‐scavenging capacity. Rutin and quercetin are the main bioactive components of FFB‐SJ with antioxidant and tyrosinase inhibition, and the immature flower buds of S. japonicum (S2 and S3) with excellent biological activities and relatively high extract yields were the best for product development.
Exploring Pairwise Chemical Crosslinking To Study Peptide–Receptor Interactions
Authors: Seidel Lisa , Zarzycka Barbara , Katritch Vsevolod , Coin Irene 
Published: December 2018

AbstractPairwise crosslinking is a powerful technique to characterize interactions between G protein coupled receptors and their ligands in the live cell. In this work, the “thiol trapping” method, which exploits the proximity‐enhanced reaction between haloacetamides and cysteine, is examined to identify intermolecular pairs of vicinal positions. By incorporating cysteine into the corticotropin‐releasing factor receptor and either α‐chloro‐ or α‐bromoacetamide groups into its ligands, it is shown that thiol trapping provides highly reproducible signals and a low background, and represents a valid alternative to classical “disulfide trapping”. The method is advantageous if reducing agents are required during sample analysis. Moreover, it can provide partially distinct spatial constraints, thus giving access to a wider dataset for molecular modeling. Finally, by applying recombinant mini‐Gs, GTPγS, and Gαs‐depleted HEK293 cells to modulate Gs coupling, it is shown that yields of crosslinking increase in the presence of elevated levels of Gs.
Convexity subarachnoid hemorrhage presented with loss of consciousness
Authors: Yamazoe Shinji , Okuyama Yumi , Baba Akira , Yakabe Hiroyuki , Kobashi Yuko , Mogami Takuji 
Published: December 2018

Key Clinical MessageWhen patients present with transient loss of consciousness without headache and head computed tomography is performed, clinicians should pay attention to cortical high densities as convexity subarachnoid hemorrhage can be a differential diagnosis.
Sleep apnea: Do not forget to inspect the throat!
Authors: Pirovino Christian Alain , Giger Roland , Landis Basile Nicolas 
Published: December 2018

Key Clinical MessageObstructive sleep apnea syndrome (OSAS) is a widespread and underdiagnosed disease. Causes are mostly related to obesity and anatomy with oro‐pharyngeal narrowing. Parapharyngeal tumors are rare but can easily be treated. Careful oro‐pharyngeal examination in OSAS patient is cheap, easy to perform by non‐ENT specialists, quick, and avoids inadequate treatment.
Isolated lichen planus of lip: Diagnosis and treatment monitoring using dermoscopy
Authors: Mathur Mahesh , Acharya Prakash , Karki Alina , KC Nisha , Shah Jyoti , Jha Ayush 
Published: December 2018

Key Clinical MessageLichen planus (LP) of lip has chances of malignant transformation as it may be exposed to external trauma, smoking, and ultraviolet light. This case highlights the use of dermoscope as a quick noninvasive tool for the diagnosis of LP of lip and monitoring the response to treatment.
Point‐of‐care renal ultrasound: Interpret with care
Authors: Koratala Abhilash , Bhattacharya Deepti , Chamarthi Gajapathiraju 
Published: December 2018

Key Clinical Message
Renal vascular malformations may mimic hydronephrosis on gray‐scale ultrasound and can be easily differentiated using color doppler imaging. Non‐radiology physicians performing point‐of‐care renal ultrasound should be aware of this finding to avoid mismanagement.
Idiopathic Atrophoderma of Pasini and Pierini: Case report and literature review
Authors: Muntyanu Anastasiya , Redpath Margaret , Roshdy Osama , Jfri Abdulhadi 
Published: December 2018

Key Clinical MessageIdiopathic Atrophoderma of Pasini and Pierini should be considered on the differential in a patient presenting with an asymptomatic atrophic plaque on the skin. Differentiation from Linear Atrophoderma of Moulin and morphea remains a challenge; however, features of the presentation and tissue biopsy can help establish the diagnosis.
Prediction of Concentration Profiles in an L‐Shaped Pulsed Extraction Column
Authors: Rafiei Vahid , Safdari Jaber , Moradi Sadegh , Amani Pouria , Mallah Mohammad H. 
Published: December 2018

AbstractThe L‐shaped extraction pulsed plate column is believed to be able to perform under operating conditions between those of the vertical and the horizontal pulsed plate columns. It has an extraction efficiency similar to the vertical pulsed plate column. Here, the mass transfer performance of this novel column type was investigated and the application of three different models, i.e., the plug flow, the axial dispersion, and the back flow models, was evaluated to predict the solute concentration profile along the column length. The water‐acetone‐n‐butyl acetate and the water‐acetone‐toluene systems were used. The influence of the operational parameters on the height of the mass transfer unit and the back flow coefficients was evaluated using the back flow model. New correlations were proposed to predict the height of the mass transfer unit along with the back flow coefficients in each phase, which were in satisfactory agreement with the experimental data.
Facile Synthesis of N‐Doped Hollow Carbon Spheres @MoS2 via Polymer Microspheres Template Method and One‐Step Calcination for Enhanced Hydrogen Evolution Reaction
Authors: Xu Wenfang , Song Wei , Liu Fosong , Wang Zhongbing , Jin Guanping , Li Chaoxiong , Yang Xinming , Chen Chunnian 
Published: December 2018

AbstractMoS2, as a catalyst, has attracted broad attention in recent years due to its high catalytic activity and low cost. However, MoS2 stacks readily, especially the one synthesized by calcination which is close to bulk, so it limits the number of exposed active site. Carbon materials possess excellent electrical conductivity and large surface area. In this paper, N‐doped hollow carbon sphere coated MoS2 (NHCS@MoS2) nanocomposites are synthesized via one‐step calcination treatment of the polypyrrole@(NH4)2MoS4 core shell structure directly. Compared with bare MoS2, the NHCS@MoS2 shows remarkably high electrocatalytic activity for hydrogen evolution with the overpotential of 190 mV to reach the current density of 10 mA cm−2. Both small tafel slope and Rct suggest that NHCS@MoS2 has a high hydrogen dissociation rate. Furthermore, it also exhibits excellent stability.
Host–Guest Complexation Using Pillar[5]arene Crystals: Crystal‐Structure Dependent Uptake, Release, and Molecular Dynamics of an Alkane Guest
Authors: Ogoshi Tomoki , Hamada Yukie , Sueto Ryuta , Sakata Yoko , Akine Shigehisa , Moeljadi Adhitya Mangala Putra , Hirao Hajime , Kakuta Takahiro , Yamagishi Tada‐aki , Mizuno Motohiro 
Published: December 2018

AbstractHost–guest complexation has been mainly investigated in solution, and it is unclear how guest molecules access the assembled structures of host and dynamics of guest molecules in the crystal state. In this study, we studied the uptake, release, and molecular dynamics of n‐hexane vapor in the crystal state of pillar[5]arenes bearing different substituents. Pillar[5]arene bearing 10 ethyl groups yielded a crystal structure of herringbone‐type 1:1 complexes with n‐hexane, whereas pillar[5]arene with 10 allyl groups formed 1:1 complexes featuring a one‐dimensional (1D) channel structure. For pillar[5]arene bearing 10 benzyl groups, one molecule of n‐hexane was located in the cavity of pillar[5]arene, and another n‐hexane molecule was located outside of the cavity between two pillar[5]arenes. The substituent‐dependent differences in molecular arrangement influenced the uptake, release, and molecular dynamics of the n‐hexane guest. The substituent effects were not observed in host–guest chemistry in solution, and these features are unique for the crystal state host–guest chemistry of pillar[5]arenes.
Identifiable state‐space models: A case study of the Bay of Fundy sea scallop fishery
Authors: Yin Yihao , Aeberhard William H. , Smith Stephen J. , Mills Flemming Joanna 
Published: December 2018

AbstractState‐space models (SSMs) are now popular tools in fisheries science for providing management advice when faced with noisy survey and commercial fishery data. Such models are often fitted within a Bayesian framework requiring both the specification of prior distributions for model parameters and simulation‐based approaches for inference. Here we present a frequentist framework as a viable alternative and recommend using the Laplace approximation with automatic differentiation, as implemented in the R package Template Model Builder, for fast fitting and reliable inference. Additionally we highlight some identifiability issues associated with SSMs that fisheries scientists should be aware of and demonstrate how our modelling strategy surmounts these problems. Using the Bay of Fundy sea scallop fishery we show that our implementation yields more conservative advice than that of the reference model.The Canadian Journal of Statistics47: 27–45; 2019 © 2018 Statistical Society of Canada
Simulation and stability analysis of conflict events between employees and organization based on the social network
Authors: Jiang Fengzhen , Zhao Xu , Bai Qingguo 
Published: December 2018

SummaryThe conflict events between employees and organization may change with the changes in parameters of circumstance (eg, punishment, uncertainty of external environment, and group characteristics). We present the game model in the social network environment by analyzing the decision‐making process of conflict events and the factors to describe the evolution of conflict events. Finally, using Anylogic and MATLAB to give the simulation and stability analysis. This research paper can help an organization take the appropriate strategies with effective operation management.
Renal Clearance in Newborns and Infants: Predictive Performance of Population‐Based Modeling for Drug Development
Authors: Wang Jian , Kumar Shaun S. , Sherwin Catherine M. , Ward Robert , Baer Gerri , Burckart Gilbert J. , Wang Yaning , Yao Lynne P. 
Published: December 2018

The objective of this study was to evaluate the predictive performance of population models to predict renal clearance in newborns and infants. Pharmacokinetic (PK) data from eight drugs in 788 newborns and infants were used to evaluate the predictive performance of the population models based on postmenstrual age (PMA), postnatal age, gestational age, and body weight. For the PMA model, the average fold error for clearance (CL)predicted/CLobserved was within a twofold range for each drug in all subgroups. For drugs with > 90% renal elimination, the prediction bias ranged from 0.7−1.3. For drugs with 60–80% renal elimination, the prediction bias ranged 0.6–2.0. Our results suggest that PMA‐based sigmoidal maximum effect (Emax) model, in combination with bodyweight‐based scaling and kidney function assessment, can be used in population PK (PopPK) modeling for drugs that are primarily eliminated via renal pathway to inform initial dose selection for newborns and infants with normal renal function in clinical trials.