bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effectiveness and safety of drugs used for stroke prevention in a cohort of non‐valvular atrial fibrillation patients from a primary care electronic database
Authors: Giner‐Soriano Maria , Roso‐Llorach Albert , Vedia Urgell Cristina , Castells Xavier , Capellà Dolors , Ferreira‐González Ignacio , Elorza‐Ricart Josep Maria , Casajuana Marc , Troncoso Mariño Amelia , Diògene Eduard , Bolíbar Bonaventura , Violan Concepció , Morros Rosa 
Published: November 2016

AbstractPurposeThe aim of this study was to assess effectiveness and safety of antithrombotics for stroke prevention in non‐valvular atrial fibrillation in real‐use conditions.MethodsWe used a population‐based retrospective cohort study. Information emerges from SIDIAP, a database containing anonymized information from electronic health records from 274 primary healthcare centres of the Catalan Health Institute, Catalonia (Spain), with a reference population of 5 835 000 people.Population includes all adults with a new diagnosis of non‐valvular atrial fibrillation registered in SIDIAP from 2007 to 2012.The main outcome of antithrombotics' effectiveness was stroke. The main outcomes of safety were cerebral and gastrointestinal haemorrhages. We also estimated all‐cause mortality. We used multivariable Cox proportional hazard models to examine association between antithrombotic treatment and main outcomes.ResultsWe included 22 205 subjects with non‐valvular atrial fibrillation; 40.8% initiated on vitamin K antagonists (VKA), 33.4% on antiplatelets and 25.8% untreated. We found stroke‐risk reduction with VKA, hazard ratio (HR) 0.72 (95% confidence interval (CI), 0.58–0.91), also seen in patients with CHADS2 ≥ 2, HR 0.65 (95%CI, 0.49–0.86), and CHA2DS2‐VASc ≥ 2, HR 0.66 (95%CI, 0.52–0.84). We observed a higher risk of digestive bleeding with antiplatelets, HR 1.32 (95%CI, 1.01–1.73). Both VKA and antiplatelets were associated with reduction of all‐cause mortality risk; HR 0.55 (95%CI, 0.49–0.62) and HR 0.89 (95%CI, 0.80–0.97), respectively.ConclusionsThis study found a stroke‐risk reduction associated with VKA and an increased risk of gastrointestinal bleeding associated with platelet‐aggregation inhibitors in comparison with untreated patients. Both antithrombotic groups showed a reduction in all‐cause mortality. Copyright © 2016 John Wiley & Sons, Ltd.
Nonconventional macromolecular luminogens with aggregation‐induced emission characteristics
Authors: Zhang Yuan Wang , Zhang Yongming 
Published: November 2016

ABSTRACTNonconventional luminogens without classic conjugated structures have drawn increasing interests owing to their fundamental importance and promising applications. These luminogens generally bear such subgroups as tertiary amine, C = C, C≡N, C = O, OH, ether, and imide. The emission mechanism, however, remains under debate. Different assumptions like oxidation or acidification of tertiary amines, aggregation of C = O groups, as well as clustering and electron cloud overlap are proposed. Unlike concentration quenching and aggregation‐caused quenching (ACQ) that are normally observed in traditional luminogens, many of these unorthodox luminogens exhibit unique aggregation‐induced emission (AIE) characteristics, regardless of their molecular architectures. This review summarizes varying unorthodox luminogens with AIE features, aiming to outline the recent advances in this exciting area, with focus on the macromolecular systems. In light of the reported results, clustering‐triggered emission mechanism, namely clustering of diverse subgroups with subsequent electron cloud overlap and conformation rigidification can well rationalize the photophysical behaviors of most systems. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 560–574
Fluorene‐containing tetraphenylethylene molecules as lasing materials
Authors: Orofino C. , Foucher C. , Farrell F. , Findlay N. J. , Breig B. , Kanibolotsky A. L. , Guilhabert B. , Vilela F. , Laurand N. , Dawson M. D. , Skabara P. J. 
Published: November 2016

ABSTRACTA series of star‐shaped oligofluorene molecules, each containing a TPE core, have been specifically designed and produced to show effective aggregation‐induced emission (AIE). Each molecule differs either in the number of fluorene units within the arms (e.g., 1 or 4, compounds 4 and 5), or the terminal group positioned at the end of each arm (e.g., H, TMS, or TPA, compounds 4, 6, and 7). Although they are all poor emitters in solution phase they become efficient yellow‐green luminogens in the condensed state. Their AIE properties were investigated in THF/H2O mixtures, with each molecule exhibiting a clear emission enhancement at specific water contents. An all‐organic distributed feedback (DFB) laser was fabricated using compound 4 as the gain material and exhibited an average threshold energy fluence of 60 ± 6 μJ/cm2 and emission in the green region. Furthermore, piezofluorochromism studies on a thin film of this material displayed a linear dependence of the amplified spontaneous emission (ASE) peak position on applied pressure, indicating potential applications as lasing‐based pressure sensors. © 2016 The Authors. Journal of Polymer Science Part A: Polymer Chemistry Published by Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 734–746
Development of practice guidelines for psychological interventions in the rehabilitation of patients with oncological disease (breast, prostate, or colorectal cancer): Methods and results
Authors: Reese Christina , Weis Joachim , Schmucker Dieter , Mittag Oskar 
Published: November 2016

AbstractObjectiveThe goal of this project was to develop evidence‐ and consensus‐based practice guidelines for psychological interventions in the rehabilitation of patients with oncological disease (breast, prostate, or colorectal cancer).MethodsFirst of all, we conducted a literature search and survey of all oncological rehabilitation centers in Germany (N = 145) to obtain a thorough perspective of the recent evidence, guidelines, the structural framework, and practice of psychological services in oncological rehabilitation. Next, an expert workshop was held with national experts from scientific departments, clinicians from rehabilitation centers, and patients. In this workshop, we drafted and agreed upon an initial version of the practice guidelines. Afterwards, the practice guidelines were sent to all head physicians and senior psychologists at oncological rehabilitation centers in Germany for approval (N = 280 questionnaires). In addition, key recommendations were discussed with a group of rehabilitation patients. Finally, the practice guidelines were revised by the expert panel and made available online to the public.ResultsThe practice guidelines have been widely accepted by both the expert panel and the surveyed clinicians and patients. They include recommendations for psycho‐oncological interventions that should be offered to all rehabilitation patients with breast, prostate, or colorectal cancer. They also comprise recommendations for specific problem areas concerning psychological functions, body functions, and environmental and personal factors.ConclusionsThe practice guidelines provide detailed recommendations for high‐quality psychosocial care in an oncological rehabilitation context. It is their aim to guide the multidisciplinary team, especially psychologists and physicians, in their daily practice.
Open and compressed conformations of Francisella tularensis ClpP
Authors: Díaz‐Sáez Laura , Pankov Genady , Hunter William N. 
Published: November 2016

ABSTRACTCaseinolytic proteases are large oligomeric assemblies responsible for maintaining protein homeostasis in bacteria and in so doing influence a wide range of biological processes. The functional assembly involves three chaperones together with the oligomeric caseinolytic protease catalytic subunit P (ClpP). This protease represents a potential target for therapeutic intervention in pathogenic bacteria. Here, we detail an efficient protocol for production of recombinant ClpP from Francisella tularensis, and the structural characterization of three crystal forms which grow under similar conditions. One crystal form reveals a compressed state of the ClpP tetradecamer and two forms an open state. A comparison of the two types of structure infers that differences at the enzyme active site result from a conformational change involving a highly localized disorder‐order transition of a β‐strand α‐helix combination. This transition occurs at a subunit‐subunit interface. Our study may now underpin future efforts in a structure‐based approach to target ClpP for inhibitor or activator development. Proteins 2016; 85:188–194. © 2016 Wiley Periodicals, Inc.
Crystal structure of the archaeosine synthase QueF‐like—Insights into amidino transfer and tRNA recognition by the tunnel fold
Authors: Mei Xianghan , Alvarez Jonathan , Bon Ramos Adriana , Samanta Uttamkumar , Iwata‐Reuyl Dirk , Swairjo Manal A. 
Published: November 2016

ABSTRACTThe tunneling‐fold (T‐fold) structural superfamily has emerged as a versatile protein scaffold of diverse catalytic activities. This is especially evident in the pathways to the 7‐deazaguanosine modified nucleosides of tRNA queuosine and archaeosine. Four members of the T‐fold superfamily have been confirmed in these pathways and here we report the crystal structure of a fifth enzyme; the recently discovered amidinotransferase QueF‐Like (QueF‐L), responsible for the final step in the biosynthesis of archaeosine in the D‐loop of tRNA in a subset of Crenarchaeota. QueF‐L catalyzes the conversion of the nitrile group of the 7‐cyano‐7‐deazaguanine (preQ0) base of preQ0‐modified tRNA to a formamidino group. The structure, determined in the presence of preQ0, reveals a symmetric T‐fold homodecamer of two head‐to‐head facing pentameric subunits, with 10 active sites at the inter‐monomer interfaces. Bound preQ0 forms a stable covalent thioimide bond with a conserved active site cysteine similar to the intermediate previously observed in the nitrile reductase QueF. Despite distinct catalytic functions, phylogenetic distributions, and only 19% sequence identity, the two enzymes share a common preQ0 binding pocket, and likely a common mechanism of thioimide formation. However, due to tight twisting of its decamer, QueF‐L lacks the NADPH binding site present in QueF. A large positively charged molecular surface and a docking model suggest simultaneous binding of multiple tRNA molecules and structure‐specific recognition of the D‐loop by a surface groove. The structure sheds light on the mechanism of nitrile amidation, and the evolution of diverse chemistries in a common fold. Proteins 2016; 85:103–116. © 2016 Wiley Periodicals, Inc.
Essential dynamics of the cold denaturation: pressure and temperature effects in yeast frataxin
Authors: Espinosa Yanis R. , Grigera J. Raúl , Caffarena Ernesto R. 
Published: November 2016

ABSTRACTThe cold denaturation of globular proteins is a process that can be caused by increasing pressure or decreasing the temperature. Currently, the action mechanism of this process has not been clearly understood, raising an interesting debate on the matter. We have studied the process of cold denaturation using molecular dynamics simulations of the frataxin system Yfh1, which has a dynamic experimental characterization of unfolding at low and high temperatures. The frataxin model here studied allows a comparative analysis using experimental data. Furthermore, we monitored the cold denaturation process of frataxin and also investigated the effect under the high‐pressure regime. For a better understanding of the dynamics and structural properties of the cold denaturation, we also analyzed the MD trajectories using essentials dynamic. The results indicate that changes in the structure of water by the effect of pressure and low temperatures destabilize the hydrophobic interaction modifying the solvation and the system volume leading to protein denaturation. Proteins 2016; 85:125–136. © 2016 Wiley Periodicals, Inc.
Protein social behavior makes a stronger signal for partner identification than surface geometry
Authors: Laine Elodie , Carbone Alessandra 
Published: November 2016

ABSTRACTCells are interactive living systems where proteins movements, interactions and regulation are substantially free from centralized management. How protein physico‐chemical and geometrical properties determine who interact with whom remains far from fully understood. We show that characterizing how a protein behaves with many potential interactors in a complete cross‐docking study leads to a sharp identification of its cellular/true/native partner(s). We define a sociability index, or S‐index, reflecting whether a protein likes or not to pair with other proteins. Formally, we propose a suitable normalization function that accounts for protein sociability and we combine it with a simple interface‐based (ranking) score to discriminate partners from non‐interactors. We show that sociability is an important factor and that the normalization permits to reach a much higher discriminative power than shape complementarity docking scores. The social effect is also observed with more sophisticated docking algorithms. Docking conformations are evaluated using experimental binding sites. These latter approximate in the best possible way binding sites predictions, which have reached high accuracy in recent years. This makes our analysis helpful for a global understanding of partner identification and for suggesting discriminating strategies. These results contradict previous findings claiming the partner identification problem being solvable solely with geometrical docking. Proteins 2016; 85:137–154. © 2016 Wiley Periodicals, Inc.
Lipidomics analysis of long‐chain fatty acyl‐coenzyme As in liver, brain, muscle and adipose tissue by liquid chromatography/tandem mass spectrometry
Authors: Morin‐Rivron Delphine , Christinat Nicolas , Masoodi Mojgan 
Published: November 2016

RationaleLong‐chain fatty acyl‐coenzyme As (FA‐CoAs) are important bioactive molecules, playing key roles in biosynthesis of fatty acids, membrane trafficking and signal transduction. Development of sensitive analytical methods for profiling theses lipid species in various tissues is critical to understand their biological activity. A high‐pressure liquid chromatography/tandem mass spectrometry method has been developed for the quantitative analysis and screening of long‐chain FACoAs in liver, brain, muscle and adipose tissue.MethodsThe sample preparation method consists of tissue homogenization, extraction with organic solvent and reconstitution in an ammonium hydroxide buffer. Extracts are separated by liquid chromatography (LC) on a reversed‐phase column and detected by electrospray ionization tandem mass spectrometry (ESI‐MS/MS) in positive mode. An additional neutral loss scan allows for untargeted FA‐CoAs screening.ResultsExtraction was optimized for low sample load (10 mg) of four tissue types (liver, brain, muscle and adipose tissue) with recoveries between 60–140% depending on the analyte and tissue type. Targeted quantification was validated for ten FA‐CoAs in the range 0.1–500 ng/mL with accuracies between 85–120%.ConclusionsWe have developed and validated a LC/MS/MS method for the quantifications and screening of long‐chain FA‐CoAs in four different types of mammalian tissue. The extraction method is straightforward and long‐chain FA‐CoA species can be quantified using only minimum amount of tissue. Copyright © 2016 John Wiley & Sons, Ltd.
Structural elucidation of koumine metabolites by accurate mass measurements using high‐performance liquid chromatography/quadrupole‐time‐of‐flight mass spectrometry
Authors: Xiao Sa , Huang Ya‐Jun , Sun Zhi‐Liang , Liu Zhao‐Ying 
Published: November 2016

RationaleKoumine is one of the major components of total alkaloids from Gelsemium. Koumine possesses a variety of interesting pharmacological effects, including anti‐tumor, anti‐inflammatory, and anxiolytic activities. It might be a promising lead drug because of its pharmacological activities and mild toxicity. However, little information is available on the metabolism of koumine.MethodsA rapid and accurate high‐performance liquid chromatography/quadrupole‐time‐of‐flight (HPLC/QqTOF) mass spectrometry method was applied to characterize koumine metabolites. Multiple scans of koumine metabolites, which were formed in rat liver S9, were automatically performed simultaneously through auto MS/MS mode acquisition in only a 30‐min analysis. The structural elucidation of these metabolites was performed by comparing their changes in accurate molecular masses and product ions with those of the parent drug or metabolites.ResultsAs a result, a total of eleven metabolites of koumine were identified, of which nine new metabolites were found. The present results showed that the N‐demethylenation, hydrogenation and the oxidation were the three main metabolic pathways of koumine.ConclusionsThis was the first investigation of in vitro metabolism of koumine in rat liver S9 using a sensitive and specific HPLC/QqTOF‐MS method. The possible metabolic pathways of koumine were tentatively proposed based on the structural elucidations of these metabolites. This work may be useful in the in vivo metabolism of koumine in animals and humans. Copyright © 2016 John Wiley & Sons, Ltd.
Independent assessment of matrix‐assisted laser desorption/ionization mass spectrometry (MALDI‐MS) sample preparation quality: Effect of sample preparation on MALDI‐MS of synthetic polymers
Authors: Kooijman Pieter C. , Kok Sander , Honing Maarten 
Published: November 2016

RationaleMatrix‐assisted laser desorption/ionization mass spectrometry (MALDI‐MS) provides detailed and in‐depth information about the molecular characteristics of synthetic polymers. To obtain the most accurate results the sample preparation parameters should be chosen to suit the sample and the aim of the experiment. Because the underlying principles of MALDI are still not fully known, a priori determination of optimal sample preparation protocols is often not possible.MethodsEmploying an automated sample preparation quality assessment method recently presented by us we quantified the sample preparation quality obtained using various sample preparation protocols. Six conventional matrices with and without added potassium as a cationization agent and six ionic liquid matrices (ILMs) were assessed using poly(ethylene glycol) (PEG), polytetrahydrofuran (PTHF) and poly(methyl methacrylate) (PMMA) as samples. All sample preparation protocols were scored and ranked based on predefined quality parameters and spot‐to‐spot repeatability.ResultsClearly distinctive preferences were observed in matrix identity and cationization agent for PEG, PTHF and PMMA, as the addition of an excess of potassium cationization agent results in an increased score for PMMA and a contrasting matrix‐dependent effect for PTHF and PEG. The addition of excess cationization agent to sample mixtures dissipates any overrepresentation of high molecular weight polymer species. Our results show reduced ionization efficiency and similar sample deposit homogeneity for all tested ILMs, compared with well‐performing conventional MALDI matrices.ConclusionsThe results published here represent a start in the unsupervised quantification of sample preparation quality for MALDI samples. This method can select the best sample preparation parameters for any synthetic polymer sample and the results can be used to formulate hypotheses on MALDI principles. Copyright © 2016 John Wiley & Sons, Ltd.
An efficient privacy‐preserving aggregation and billing protocol for smart grid
Authors: Wang Xiao‐Fen , Mu Yi , Chen Rong‐Mao 
Published: November 2016

AbstractSmart grid is an electrical grid that uses digital information and communication technology to gather information. Like other digital systems, security and privacy are crucial for smart grid. However, security and privacy protection will inevitably introduce computational complexity and overhead. As smart grid systems are usually operated in a large scale, computational efficiency is a challenging issue. In this paper, we propose an efficient and secure billing system for smart grid, featuring privacy‐preserving and data aggregation. We show that our system offers better privacy protection and computational efficiency, in comparison with an existing protocol. Our security analysis indicates that our protocol achieves privacy‐preserving on electricity reading aggregation and billing, perfect forward secrecy of system session keys, identity authentication, data integrity, and confidentiality. It also shows that even if we allow the collusion of server and gateways, user privacy can still be achieved. Copyright © 2016 John Wiley & Sons, Ltd.
Facile Formation of 5‐Acylated‐2‐hydroxymethyl–furans from Open Chain D‐Glucosyl‐Alkyl/ Aryl Ketones
Authors: Borkar Santosh R. , Aidhen Indrapal Singh 
Published: November 2016

AbstractOpen chain D‐glucosyl alkyl/aryl ketones synthesized from readily available D‐gluco‐configured building block, under acidic conditions, cyclize to hitherto inaccessible 5‐acylated‐2‐hydroxymethyl‐furans in moderate to good yields.
Concise Review: Getting to the Core of Inherited Bone Marrow Failures
Authors: Adam Soheir , Melguizo Sanchis Dario , El-Kamah Ghada , Samarasinghe Sujith , Alharthi Sameer , Armstrong Lyle , Lako Majlinda 
Published: November 2016

AbstractBone marrow failure syndromes (BMFS) are a group of disorders with complex pathophysiology characterized by a common phenotype of peripheral cytopenia and/or hypoplastic bone marrow. Understanding genetic factors contributing to the pathophysiology of BMFS has enabled the identification of causative genes and development of diagnostic tests. To date more than 40 mutations in genes involved in maintenance of genomic stability, DNA repair, ribosome and telomere biology have been identified. In addition, pathophysiological studies have provided insights into several biological pathways leading to the characterization of genotype/phenotype correlations as well as the development of diagnostic approaches and management strategies. Recent developments in bone marrow transplant techniques and the choice of conditioning regimens have helped improve transplant outcomes. However, current morbidity and mortality remain unacceptable underlining the need for further research in this area. Studies in mice have largely been unable to mimic disease phenotype in humans due to difficulties in fully replicating the human mutations and the differences between mouse and human cells with regard to telomere length regulation, processing of reactive oxygen species and lifespan. Recent advances in induced pluripotency have provided novel insights into disease pathogenesis and have generated excellent platforms for identifying signaling pathways and functional mapping of haplo-insufficient genes involved in large-scale chromosomal deletions–associated disorders. In this review, we have summarized the current state of knowledge in the field of BMFS with specific focus on modeling the inherited forms and how to best utilize these models for the development of targeted therapies.