bluuebunny/crossref_metadata_2025_split huggingface dataset:
Polypharmacy and risk of acute pancreatitis
Authors: Razavi Dan , Lindblad Mats , Bexelius Tomas , Oskarsson Viktor , Sadr‐Azodi Omid , Ljung Rickard 
Published: September 2016

AbstractPurposeDrug‐induced pancreatitis is receiving increased medical and epidemiological attention. However, as no study has examined the role of polypharmacy per se in the development of acute pancreatitis, we examined the association between polypharmacy and risk of acute pancreatitis.MethodsA nationwide case–control study was conducted between 2006 and 2008 of Swedish people aged 40–84 years. The Swedish Patient Register was used to identify 6161 cases of first‐episode acute pancreatitis. The Swedish Register of the Total Population was used to randomly select 61 637 controls from the general population using frequency‐based density sampling, matched for age, sex, and calendar year. The Swedish Prescribed Drug Register was used to assess polypharmacy, defined as the number of unique drugs prescribed during the last 6 months before the index date (i.e. the date of acute pancreatitis for cases and a random date for controls). Odds ratios (ORs), with 95% confidence intervals (CIs), of acute pancreatitis were estimated by unconditional logistic regression, adjusted for matching variables and potential confounding factors.ResultsThe number of prescribed drugs was associated with a dose‐dependent increase in the risk of acute pancreatitis. In the multivariable‐adjusted model, compared to those without any prescriptions, the OR was 1.69 (95%CI: 1.55–1.86) for persons with 1–2 drugs, 2.40 (2.20–2.62) for 3–5 drugs, 3.17 (2.88–3.48) for 6–9 drugs, and 4.57 (4.12–5.06) for 10 or more drugs.ConclusionThis population‐based case–control study shows a dose‐dependent association between increasing polypharmacy and risk of acute pancreatitis. These findings provide further insights into drug‐induced pancreatitis. Copyright © 2016 John Wiley & Sons, Ltd.
A new quinoxaline and isoindigo based polymer as donor material for solar cells: Role of ecofriendly processing solvents on the device efficiency and stability
Authors: Seri Mirko , Gedefaw Desta , Prosa Mario , Tessarolo Marta , Bolognesi Margherita , Muccini Michele , Andersson Mats R. 
Published: September 2016

ABSTRACTA new semiconducting polymer based on two different electron deficient (quinoxaline and isoindigo) and electron rich (benzodithiophene) moieties is synthesized, characterized and used as donor material for photovoltaic devices. Blade‐coated bulk heterojunction solar cells are fabricated in air by using chlorinated (o‐dichlorobenzene) and nonchlorinated (o‐xylene) solvents for the deposition of the active layer. The use of o‐xylene allows a ∼10% improvement of the device efficiency in comparison to the analogous system processed from o‐dichlorobenzene. In addition, the evolution of the photovoltaic parameters of the resulting devices during thermal stress is monitored and compared, demonstrating a nearly identical resistance against temperature. The reported results not only highlight the promising properties of the new polymer in terms of environmental stability and compatibility with nonhalogenated solvents, but also show an easy and ecofriendly way to further improve the device performance without altering the corresponding thermal stability. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 234–242
The psychosocial experiences of women with breast cancer across the lifespan: a systematic review
Authors: Campbell‐Enns Heather J. , Woodgate Roberta L. 
Published: September 2016

AbstractObjectiveTo summarize the psychosocial experience of women with breast cancer from a lifespan perspective by examining the findings of qualitative studies.MethodsA meta‐aggregate review of 24 qualitative studies was undertaken. To be included, studies must include women with a breast cancer diagnosis and focus on younger or older women (as defined by the study), or compare a psychosocial issue across the lifespan. Eight databases were searched systematically.ResultsStudy participants ranged in age from 26 to 91 years. Sixteen studies focused on younger women, six focused on older women, and two included women across the lifespan. A total of 155 findings were extracted from the studies and were aggregated into 11 categories. These were synthesized into four synthesized findings: (a) dealing with cancer, (b) the importance of caring, (c) the aftermath of cancer, and (d) fertility and infertility.ConclusionsFurther research is required to explore these findings, and to examine the needs of older women in particular. Delineating the similarities and differences in the needs of women across the lifespan will inform the development of psychosocial interventions for all women with breast cancer.
Generalized Criteria of Volume Ignition for One‐Stage Exothermic Reations
Authors: Filimonov Valeriy Yu. , Koshelev Konstantin B. 
Published: September 2016

AbstractA method of ignition conditions determination for any type of exothermic reaction is proposed. The method is based on the maximum temperatures equation for any kind of kinetic function, which was obtained using the integral equation for phase trajectories. In this case, the asymptotic ignition criterion is defined by the infinitely high sensitivity of maximum temperature to the change of parameters at the limit of ignition. Hence, the critical ignition conditions are determined by the presence of extreme points on the plane: parameter – maximal temperature. On the strength of these ideas, the universal algebraic set of equations for critical conditions calculation for arbitrary kinetic law of reaction product formation was obtained. The application of this method to calculation of the second order reactions allows to define the thermal explosion degeneration conditions and the regions of critical conditions existence. The maximum discrepancy between the results obtained with the results of numerical calculation does not exceed ten percent.
Human and server docking prediction for CAPRI round 30‐35 using LZerD with combined scoring functions
Authors: Peterson Lenna X. , Kim Hyungrae , Esquivel‐Rodriguez Juan , Roy Amitava , Han Xusi , Shin Woong‐Hee , Zhang Jian , Terashi Genki , Lee Matt , Kihara Daisuke 
Published: September 2016

ABSTRACTWe report the performance of protein–protein docking predictions by our group for recent rounds of the Critical Assessment of Prediction of Interactions (CAPRI), a community‐wide assessment of state‐of‐the‐art docking methods. Our prediction procedure uses a protein–protein docking program named LZerD developed in our group. LZerD represents a protein surface with 3D Zernike descriptors (3DZD), which are based on a mathematical series expansion of a 3D function. The appropriate soft representation of protein surface with 3DZD makes the method more tolerant to conformational change of proteins upon docking, which adds an advantage for unbound docking. Docking was guided by interface residue prediction performed with BindML and cons‐PPISP as well as literature information when available. The generated docking models were ranked by a combination of scoring functions, including PRESCO, which evaluates the native‐likeness of residues' spatial environments in structure models. First, we discuss the overall performance of our group in the CAPRI prediction rounds and investigate the reasons for unsuccessful cases. Then, we examine the performance of several knowledge‐based scoring functions and their combinations for ranking docking models. It was found that the quality of a pool of docking models generated by LZerD, that is whether or not the pool includes near‐native models, can be predicted by the correlation of multiple scores. Although the current analysis used docking models generated by LZerD, findings on scoring functions are expected to be universally applicable to other docking methods. Proteins 2017; 85:513–527. © 2016 Wiley Periodicals, Inc.
New phosphors with strongly reduced content of critical raw materials for lighting applications
Authors: Chiriu Daniele , Stagi Luigi , Carbonaro Carlo Maria , Ricci Pier Carlo 
Published: September 2016

AbstractAluminium silicate crystal is proposed as new promising inert matrix as host of luminescent ions. In particular, we studied the luminescence properties of single doped and multi‐doped Al2SiO5 samples (doping elements: Ce, Tb, Cr, Fe, Zr) to explore their suitability as phosphors in modern lighting systems. The Al2SiO5 host matrix, obtained in nano‐sized crystals belonging to the high temperature phase known as sillimanite, allows to narrow down the presence of rare earth elements exclusively to the dopants, thus providing a promising solution to the critical raw material concern.The crystals doped with Fe, Ce and Zr are mainly excited in the UV range, and they are good candidate as phosphors in compact fluorescent lamp systems. Terbium single doped samples are efficient phosphors in the green region with direct excitation in the deep UV region, but their excitation spectrum can be down‐shifted to near UV range in in co‐doped Ce:Tb samples. Indeed, thanks to the efficient energy transfer from cerium ions, the green emission from Tb ions can be excited by commercial AlGaN light emitting diode, suggesting Ce:Tb doped Al2SiO5 crystals as promising phosphors for green LED system. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Measurement of emerging dechloranes in human serum using modulated gas chromatography coupled to electron capture negative ionization time‐of‐flight mass spectrometry
Authors: Brasseur Catherine , Pirard Catherine , L'homme Benjamin , De Pauw Edwin , Focant Jean‐François 
Published: September 2016

RationaleQuite recently, the presence of significant amounts of several emerging Dechlorane (Dec) flame retardants (FRs) was reported in environmental and biota samples, principally from Canada and China, but also from Europe. Several molecules were identified, e.g. Dec 602, 603, 604, Dechlorane Plus (DP), and Chlordene Plus (CP). Gas chromatography (GC) coupled to electron ionization (EI) high‐resolution mass spectrometry (HRMS) is typically used for their measurement in various matrices based on hexachlorocyclopentadiene (HCCPD) fragment ions at m/z 271.8102/273.8072.MethodsWe investigated the use of GC with cryogenic zone compression and electron capture negative ionization time‐of‐flight mass spectrometry (CZC‐GC/ECNI‐TOFMS) to measure Dechlorane compounds at low levels in human serum. The TOFMS instrument provided a resolving power of 5000 (FWHM) with an acquisition rate of 25 Hz and was equipped with a specific low thermal emission filament, which allowed it to perform reproducibly in ECNI mode at ion source temperatures as low as 140°C, thus yielding a signal for the molecular ion cluster.ResultsThe method provided comparable sensitivity to the GC/EI‐SectorHRMS technique used in selected ion monitoring (SIM) mode, and specificity for the target Dechlorane compounds. The method was applied on human serum samples and quantification was performed for Dec 602, Dec 603, and CP, ranging from 0.1 to 10 ng/g lipid weight levels. The main drawbacks of the method are the high instrument detection limits (IDLs) obtained for DP and Dec 604. The method would benefit from even softer ionization and better ion transmission.ConclusionsThe main advantages of the present method are the selectivity, as detection is based on the molecular ion signal, and the use of good mass accuracy combined with isotopic distribution calculation for molecular formulae investigation of halogenated compounds. This methodology should facilitate the monitoring of emerging Dechlorane contaminants in future studies, and possibly extend the scope to untargeted emerging analogues. Copyright © 2016 John Wiley & Sons, Ltd.
Robust containment of uncertain linear multi‐agent systems under adaptive protocols
Authors: Wen Guanghui , Hu Guoqiang , Zuo Zhiqiang , Zhao Yu , Cao Jinde 
Published: September 2016

SummaryIn this paper, robust containment problem is investigated for a class of multi‐leader multi‐agent linear systems in the presence of time‐varying uncertainties. To achieve containment, a new kind of adaptive containment protocols are proposed for the multi‐agent systems. Specifically, the designed protocols consist of a continuous linear term and a discontinuous term. The linear term of the designed protocol is employed to achieve containment while the discontinuous term is utilized to eliminate the effect of uncertain dynamics on the achievement of containment. By using tools from non‐smooth analysis and algebraic graph theory, some efficient criteria for achieving robust containment in the closed‐loop multi‐agent systems are obtained and analyzed. One favorable property of the designed protocol is that containment in the closed‐loop multi‐agent systems can be achieved in a fully distributed fashion over any given connected and detail‐balanced communication graph without using any global information about the communication graph. The effectiveness of the analytical results is finally verified by performing numerical simulations. Copyright © 2016 John Wiley & Sons, Ltd.
H‐Bond: Τhe Chemistry‐Biology H‐Bridge
Authors: Pairas George N. , Tsoungas Petros G. 
Published: September 2016

AbstractH‐bonding, as a non covalent stabilizing interaction of diverse nature, has a central role in the structure, function and dynamics of chemical and biological processes, pivotal to molecular recognition and eventually to drug design. Types of conventional and non conventional (H−H, dihydrogen, H‐ π, CH‐ π, anti‐ , proton coordination and H−S) H‐bonding interactions are discussed as well as features emerging from their interplay, such as cooperativity (σ‐ and π‐) effects and allostery.Its utility in many applications is described. Catalysis, proton and electron transfer processes in various materials or supramolecular architectures of preorganized hosts for guest binding, are front‐line technology.The H‐bond–related concept of proton transfer (PT) addresses energy issues or deciphering the mechanism of many natural and synthetic processes. PT is also of paramount importance in the functions of cells and is assisted by large complex proteins embedded in membranes. Both intermolecular and intramolecular PT in H‐bonded systems has received attention, theoretically and experimentally, using prototype molecules. It is found in rearrangement reactions, protein functions, and enzyme reactions or across proton channels and pumps.Investigations on the competition between intra‐ and intermolecular H bonding are discussed. Of particular interest is the H‐bond furcation, a common phenomenon in protein‐ligand binding. Multiple H‐bonding (H‐bond furcation) is observed in supramolecular structures.
87Sr, 119Sn, 127I Single and {1H/19F}‐Double Resonance Solid‐State NMR Experiments: Application to Inorganic Materials and Nanobuilding Blocks
Authors: Laurencin Danielle , Ribot François , Gervais Christel , Wright Adrian J. , Baker Annabelle R. , Campayo Lionel , Hanna John V. , Iuga Dinu , Smith Mark E. , Nedelec Jean‐Marie , Renaudin Guillaume , Bonhomme Christian 
Published: September 2016

Abstract87Sr, 127I and 119Sn wideline NMR spectroscopy was successfully applied to inorganic and hybrid materials: (i) Sr derivatives of medicinal interest (Sr‐malonate, Sr‐pyrophosphates, mixed Ca,Sr‐fluoroapatites); (ii) apatitic structures acting as host matrices for iodine; and (iii) Sn‐derived oxo‐clusters which can be used as inorganic nanobuilding blocks. The BRAIN (BRoadband Adiabatic INversion) CP (Cross Polarization) approach (by Schurko et al.) was applied to a non integer quadrupolar nucleus (87Sr, I=9/2). The sequence was used in combination with WURST (Wideband Uniform‐Rate Smooth‐Truncation) QCPMG (Quadrupolar Carr‐Purcell Meiboom‐Gill) for optimal sensitivity. We showed that 127I WURST QCPMG experiments were sufficiently sensitive to allow rapid characterization of the incorporation of iodide (I−) anions in lead vanadate/phosphate apatites, and that 127I acted as a sensitive probe for the description of local disorder. 1H/19F → 119Sn BRAIN CP was successfully applied to the detailed characterization of tin oxo‐clusters, using 1H and 19F as spin baths. We demonstrated that BRAIN CP can be effectively used as a tool of spectral editing leading to the estimation of spatial proximities between 119Sn and 1H/19F nuclei.
Scoping Studies into the Structure‐Activity Relationship (SAR) of Phenylephrine‐Derived Analogues as Inhibitors of Trypanosoma brucei rhodesiense
Authors: Cullen Danica R. , Pengon Jutharat , Rattanajak Roonglawan , Chaplin Jason , Kamchonwongpaisan Sumalee , Mocerino Mauro 
Published: September 2016

AbstractHuman African Trypanosomiasis (HAT) is a disease caused by the parasite Trypanosoma brucei and is classified as a neglected tropical disease of concern in sub‐Saharan Africa. A scoping study has been undertaken to develop a preliminary structure activity relationship of a tetrahydroisoquinoline scaffold. Fourteen compounds based around this core scaffold were synthesised and evaluated for their activity against Trypanosoma brucei rhodesiense in vitro. Initial results are promising with a number of analogues showing low micromolar inhibition of T.b.rhodesiense with acceptable selectivity over mammalian cells. The most promising is a secondary amine analogue showing the most potent inhibition of T.b.rhodesiense, with an IC50 value of 0.25 ± 0.02 μM, while also showing low cytotoxicity to mammalian cells.
The Green Attitude in Art Conservation: Polyhydroxybutyrate–based Gels for the Cleaning of Oil Paintings
Authors: Samorì Chiara , Galletti Paola , Giorgini Loris , Mazzeo Rocco , Mazzocchetti Laura , Prati Silvia , Sciutto Giorgia , Volpi Francesca , Tagliavini Emilio 
Published: September 2016

AbstractFully biodegradable novel bio‐based organogels were developed for removing aged protective films from the surfaces of paintings, aiming at providing effective cleaning tools, easily controllable by reducing the solvent permeation into underlying paint layers and not dangerous for human health and the environment. The gels were based on poly‐3‐hydroxybutyrate (PHB) as gelling agent, γ‐valerolactone (GVL) as solvent and triethyl citrate (TEC) as plasticizer. PHB‐gels were able to completely remove protective varnishes on real oil paintings, without affecting the pictorial layer and leaving negligible residues after the application. Moreover, the gels showed good mechanical and handling properties, they were fully composed by non‐toxic ingredients and resulted readily biodegradable in water, therefore easily disposable after the use.
Palladium–catalyzed Mizoroki–Heck Reaction Using Imidazo[1,5‐a]pyridines
Authors: Yagishita Fumitoshi , Nomura Koh , Shiono Saki , Nii Chiho , Mino Takashi , Sakamoto Masami , Kawamura Yasuhiko 
Published: September 2016

AbstractWe designed a new class of N‐type ligands bearing an imidazo[1,5‐a]pyridine moiety and synthesized seven imidazo[1,5‐a]pyridine derivatives. The palladium‐catalyzed Mizoroki–Heck reaction of aryl bromides and chlorides with alkenes using our imidazo[1,5‐a]pyridine‐PdCl2 system afforded the desired products in good‐to‐high yields with the low palladium loadings and short reaction times.
Reversible Boronic Ester Formation of Ribopyranosylated Glycopeptides
Authors: Kirschner Romina A. , Geyer Armin 
Published: September 2016

AbstractSix natural amino acids bearing hydroxy or thiol groups are transformed into N‐Fmoc and O‐acetyl protected ribopyranosylated amino acids (Raa) for further use in solid‐phase peptide synthesis (SPPS). Although the different O‐ and S‐glycosidic bonds influence the 1C4/4C1 equilibrium of the ribopyranosyl side chain significantly, the oligopeptides containing Raa are capable of spontaneous boronic ester formation. Ligation of model peptides with pyrene boronic acid and competition experiments between different peptides are monitored by NMR spectroscopy. In addition to boronic ester formation, we further propose ribopyranosylated peptides with adjustable orientation of the trihydroxy ax‐eq‐ax disposition for other applications.
miR‐634 exhibits anti‐tumor activities toward hepatocellular carcinoma via Rab1A and DHX33
Authors: Zhang Chris Zhiyi , Cao Yun , Fu Jia , Yun Jing-Ping , Zhang Mei-Fang 
Published: September 2016

AbstractDeregulation of microRNAs contributes to the aberrant growth of hepatocellular carcinoma (HCC). Here, we showed that miR‐634 expression was frequently decreased in HCC. Low miR‐634 expression was significantly associated with larger tumor size, poorer tumor differentiation, advanced TNM stage, vascular invasion, absence of tumor capsule and unfavorable overall survival. Overexpression of miR‐634 markedly attenuated cell viability, colony formation, tumor growth and metastasis, whereas miR‐634 inhibition resulted in the opposite phenotypes. Furthermore, re‐introduction of miR‐634 induced cell apoptosis in vitro and in vivo. Mechanistically, miR‐634 inhibited the expression of Rab1A and DHX33 via directly binding to the 3′‐UTR of both genes. In clinical samples, the expression of Rab1A or DHX33 was reversely correlated with miR‐634. Re‐expression of Rab1A or DHX33 abrogated the miR‐634‐mediated inhibition of cell proliferation and migration. Collectively, our data suggest a tumor suppressor role of miR‐634 in HCC. The newly identified miR‐634/Rab1A or miR‐634/DHX33 axis serves as a potential therapeutic target for the clinical management.
mRNA expression profiles of colorectal liver metastases as a novel biomarker for early recurrence after partial hepatectomy
Authors: van der Stok E.P. , Smid M. , Sieuwerts A.M. , Vermeulen P.B. , Sleijfer S. , Ayez N. , Grünhagen D.J. , Martens J.W.M. , Verhoef C. 
Published: September 2016

AbstractBackgroundIdentification of specific risk groups for recurrence after surgery for isolated colorectal liver metastases (CRLM) remains challenging due to the heterogeneity of the disease. Classical clinicopathologic parameters have limited prognostic value. The aim of this study was to identify a gene expression signature measured in CRLM discriminating early from late recurrence after partial hepatectomy.MethodsCRLM from two patient groups were collected: I) with recurrent disease ≤12 months after surgery (N = 33), and II) without recurrences and disease free for ≥36 months (N = 30). The patients were clinically homogeneous; all had a low clinical risk score (0–2) and did not receive (neo‐) adjuvant chemotherapy. Total RNA was hybridised to Illumina arrays, and processed for analysis. A leave‐one‐out cross validation (LOOCV) analysis was performed to identify a prognostic gene expression signature.ResultsLOOCV yielded an 11‐gene profile with prognostic value in relation to recurrent disease ≤12 months after partial hepatectomy. This signature had a sensitivity of 81.8%, with a specificity of 66.7% for predicting recurrences (≤12 months) versus no recurrences for at least 36 months after surgery (X2 P < 0.0001).ConclusionThe current study yielded an 11‐gene signature at mRNA level in CRLM discriminating early from late or no relapse after partial hepatectomy.