bluuebunny/crossref_metadata_2025_split huggingface dataset:
Binding interactions of mixed ligand copper(II) amino acid Schiff base complexes with biological targets: Spectroscopic evaluation and molecular docking
Authors: Theetharappan M. , Subha L. , Balakrishnan C. , Neelakantan M.A. 
Published: January 2017

AbstractThree mixed ligand copper(II) complexes [Cu(o‐vanillin‐l‐tryptophan Schiff base)(diimine)] (diimine =2,2′‐bipyridine (1), 1,10‐phenanthroline (2) and 5,6‐dimethyl‐1,10‐phenanthroline(3)) were synthesized and characterized using analytical and spectral methods. The molecular structures of 1–3 were optimized using density functional theory (DFT) at B3LYP/LanL2DZ levels in the gas phase. Spectral and DFT studies suggest a distorted square pyramidal geometry around the copper ion. Binding interactions of 1–3 with calf thymus DNA and bovine serum albumin protein were studied using UV–visible and fluorescence spectroscopies, viscometric titrations and cyclic voltammetry and also using molecular docking analysis. Studies of the binding of the complexes with calf thymus DNA reveal intercalation, which is supported by molecular docking simulation. The DNA cleavage nature of 1–3 with pUC19 DNA shows that the complexes can cleave DNA without any external agents, and the efficiency follows the order 1 > 3 > 2. Synchronous and three‐dimensional fluorescence spectral studies suggest that the secondary structures of the protein are altered by the complexes. Antioxidant studies reveal that the complexes have significant radical scavenging activity against DPPH. In vitro cytotoxic activity of the complexes was evaluated against breast cancer cells (MCF‐7), revealing that complex 2 exhibits higher cytotoxicity than the other complexes. Nuclear chromatin condensation and fragmentation were observed with DAPI staining assay. The mitochondrial membrane potential damage was studied by FITC staining assay. Flow cytometric analysis suggests that all the metal complexes induce cell apoptosis.
Red swamp crayfish, Procambarus clarkii, found in South Africa 22 years after attempted eradication
Authors: Nunes Ana L. , Hoffman Andries C. , Zengeya Tsungai A. , Measey G. John , Weyl Olaf LF 
Published: January 2017

Abstract1. No freshwater crayfish are indigenous to continental Africa, but four species have been introduced to the continent. One of these is the North American red swamp crayfish Procambarus clarkii, which has been introduced into several African countries, mainly for aquaculture, and has had demonstrable impacts where it has escaped captivity. In South Africa, the documentation of this species in farm dams near Dullstroom and the adjacent Crocodile River in 1988 resulted in an eradication attempt in 1994, with unknown results.2. In order to evaluate the status of P. clarkii in South Africa, dams on the previously invaded farm and the Crocodile River were sampled four times between December 2015 and June 2016 using visual surveys, trapping, dipnetting and electrofishing. This yielded a single reproductively active male P. clarkii from one of the farm ponds, while many other native aquatic species were found in high numbers.3. It is clear from this study that P. clarkii was not eradicated in South Africa and that individuals have been surviving in the wild (i.e. outside captivity or cultivation) for at least 28 years in the location where it was introduced. Containment and eradication of the species are proposed as management actions, which have major importance in preventing undesirable further spread or translocation of this species into new aquatic environments in South Africa.
A Randomized, Double‐Blind Trial of Abatacept (CTLA‐4Ig) for the Treatment of Takayasu Arteritis
Authors: Langford Carol A. , Cuthbertson David , Ytterberg Steven R. , Khalidi Nader , Monach Paul A. , Carette Simon , Seo Philip , Moreland Larry W. , Weisman Michael , Koening Curry L. , Sreih Antoine G. , Spiera Robert , McAlear Carol A. , Warrington Kenneth J. , Pagnoux Christian , McKinnon Kathleen , Forbess Lindsy J. , Hoffman Gary S. , Borchin Renée , Krischer Jeffrey P. , Merkel Peter A. ,   for the Vasculitis Clinical Research Consortium
Published: January 2017

ObjectiveTo compare the efficacy of abatacept to that of placebo for the treatment of Takayasu arteritis (TAK).MethodsIn this multicenter trial, patients with newly diagnosed or relapsing TAK were treated with abatacept 10 mg/kg intravenously on days 1, 15, and 29 and week 8, together with prednisone administered daily. At week 12, patients in remission underwent a double‐blinded randomization to continue to receive abatacept monthly or switch to placebo. Patients in both study arms received a standardized prednisone taper, reaching a dosage of 20 mg daily at week 12, with discontinuation of prednisone at week 28. All patients remained on their randomized assignment until meeting criteria for early termination or until 12 months after enrollment of the last patient. The primary end point was duration of remission (relapse‐free survival).ResultsThirty‐four eligible patients with TAK were enrolled and treated with prednisone and abatacept; of these, 26 reached the week 12 randomization and underwent a blinded randomization to receive either abatacept or placebo. The relapse‐free survival rate at 12 months was 22% for those receiving abatacept and 40% for those receiving placebo (P = 0.853). Treatment with abatacept in patients with TAK enrolled in this study was not associated with a longer median duration of remission (median duration 5.5 months for abatacept versus 5.7 months for placebo). There was no difference in the frequency or severity of adverse events, including infection, between the treatment arms.ConclusionIn patients with TAK, the addition of abatacept to a treatment regimen with prednisone did not reduce the risk of relapse.
Techno‐economic assessment of biomass bales storage systems for a large‐scale biorefinery
Authors: Sahoo Kamalakanta , Mani Sudhagar 
Published: January 2017

AbstractStorage of agricultural residues and energy crops is essential for preserving and maintaining its economic value, and year‐round continuous delivery to a biorefinery. In this study, a dynamic cost model was developed for three storage methods (Indoor, Outdoor‐tarped, and Outdoor‐open) with two biomass bale types (rectangular and round) to estimate the storage cost of corn stover and switchgrass. The effects of storage time and multiple‐use of a storage facility on the storage cost were also evaluated to develop effective storage strategies. The cost of bale storage systems comprised of capital expenses for infrastructures, bale handling, dry matter loss (DML) and quality loss costs. Among storage methods, the outdoor‐tarped storage with rectangular bales was the least expensive options for corn stover ($14.6 dry Mg−1) and switchgrass ($16 dry Mg−1). Indoor storage of round bales was costly due to the large storage footprint requirement and high infrastructure investment. However, the indoor storage cost could be reduced, if the storage facility could be used more than once a year. The sensitivity analysis study illustrated that the DML, biomass cost, loading/unloading time and bale density were the most sensitive parameters influencing the storage cost. An example storage strategy developed for a typical biorefinery could reduce the average annual storage cost (up to $10 dry Mg−1) along with an annual cost saving ranging from 10 to 100% compared with any single storage option. © 2017 Society of Chemical Industry and John Wiley & Sons, Ltd.
Stability of doripenem in reconstituted solution – thermal and oxidative decomposition kinetics and degradation products by LC–MS
Authors: de Souza Barbosa Fábio , Cassol José Pedro Etchepare , Batista Luiz Alcides das Chagas , Cordeiro Everson Willian Fialho , Santos Marí Castro , Pohlmann Adriana Raffin , Schapoval Elfrides E. S. , Garcia Cássia Virginia , Mendez Andreas Sebastian Loureiro 
Published: January 2017

AbstractA ultra‐fast liquid chromatography method applied to quantitation of doripenem in powder for injection was validated. Validation parameters were assayed and a rapid analysis was established by a reversed‐phase system comprising a C18 column endcapped (50 × 4.0 mm, 2.0 μm), mobile phase consisting of phosphoric acid 0.01% (pH 3.8) and acetonitrile (98:02, v/v) and a flow rate of 0.4 mL min−1. Drug stability was studied through submission to forced conditions, allowing the major degradation products to be detected and the kinetics parameters to be established. Thermal and oxidative degradation were determined, and indicated a kinetic decomposition following first and second order, respectively. The main degradation products were identified by LC–MS analysis, and the results were evaluated in order to suggest the chemical structures corresponding to respective masses and fragmentations. Six compounds were identified, with m/z 411, 427, 437, 634, 650 and 664. All of them resulted from cleavage of β‐lactam ring and alcoholic chain and/or dimerization. These experimental results provide valuable information about the stability of doripenem reconstituted solution and procedures for its handling and storage.
Strangulated Richter's incisional hernia presenting as an abdominal mass with necrosis of the overlapping skin. A case report and review of the literature
Authors: Sahsamanis Georgios , Samaras Stavros , Gkouzis Konstantinos , Dimitrakopoulos Georgios 
Published: January 2017

Key Clinical MessageAlthough rare, clinicians must be alerted of Richter hernias in patients presenting with innocuous gastrointestinal obstruction symptoms, synchronous with an erythematous hernia. An incarcerated incisional hernia located in a previous laparoscopic insertion site further raises suspicion, while timely surgical management is essential to avoid bowel perforation or resection.
Asymmetric Reduction of Substituted 2‐Tetralones by Thermoanaerobacter pseudoethanolicus Secondary Alcohol Dehydrogenase
Authors: Bsharat Odey , Musa Musa M. , Vieille Claire , Oladepo Sulayman A. , Takahashi Masateru , Hamdan Samir M. 
Published: January 2017

AbstractKetones bearing two bulky substituents, named bulky–bulky ketones, were successfully reduced to their corresponding optically enriched alcohols by using various mutants of Thermoanaerobacter pseudoethanolicus secondary alcohol dehydrogenase (TeSADH). Substituted 2‐tetralones, in particular, were reduced to 2‐tetralols with high conversion and high enantioselectivity. The pharmacological importance of substituted 2‐tetralols as key drug‐building blocks makes our biocatalytic reduction method a highly essential tool. We showed that changing the position of the substituent on the aromatic ring of 2‐tetralones impacts their binding affinity and the reaction maximum catalytic rate. Docking studies with several TeSADH mutants explain how the position of the substituent on the tetralone influences the binding orientation of substituted 2‐tetralones and their reaction stereoselectivity.
A New Type of Scaling Relations to Assess the Accuracy of Computational Predictions of Catalytic Activities Applied to the Oxygen Evolution Reaction
Authors: Briquet Ludovic G. V. , Sarwar Misbah , Mugo Jane , Jones Glenn , Calle‐Vallejo Federico 
Published: January 2017

AbstractExperimentally, it is well known that the overpotentials for the oxygen evolution reaction (OER) on RuO2 and IrO2 are similar and rather low. The question is whether widespread computational electrochemistry models based on adsorption thermodynamics are capable of reproducing such observations. Making use of DFT results of revised Perdew–Burke–Ernzerhof (RPBE) and Perdew–Burke–Ernzerhof (PBE) functionals from six different codes and various types of pseudopotentials, we show that whereas IrO2 is consistently predicted to have low overpotentials, RuO2 is predicted to have large overpotentials. A new methodology based on adsorption‐energy scaling relations shows that the inaccurate prediction for RuO2 stems from its anomalous adsorption energies of oxygen/oxygenates. Including explicit water solvation and using functionals that account for van der Waals interactions such as vdW‐DF, vdW‐DF2 and optPBE‐vdW modifies appropriately the adsorption energies so that both oxides are predicted to be highly active.
Localized Detection of d‐Serine by using an Enzymatic Amperometric Biosensor and Scanning Electrochemical Microscopy
Authors: Polcari David , Perry Samuel C. , Pollegioni Loredano , Geissler Matthias , Mauzeroll Janine 
Published: January 2017

Abstractd‐Serine acts as an endogenous co‐agonist for N‐methyl‐d‐aspartate receptors at synapses, making it essential for proper brain development and function. This amino acid has also been linked to several neurodegenerative diseases such as Alzheimer's disease and dementia. Nevertheless, the primary site and mechanism of d‐serine release remains unclear. We recently demonstrated the use of an enzymatic amperometric biosensor for the in vivo quantification of endogenous d‐serine release in Xenopus laevis tadpoles. Herein, we investigate the effect of the permselective poly(meta‐phenylenediamine) electropolymerization conditions on the biosensor's response time and selectivity. Scanning electrochemical microscopy (SECM) is then used with the optimized biosensor to measure localized release of d‐serine from a model system. This SECM methodology, which provides high spatial and temporal resolution, could be useful to investigate the primary site and mechanism of d‐serine release in other biological samples.
Highly Selective Turn‐On Fluorescent Chemodosimeter for AlIII Detection through AlIII‐Promoted Hydrolysis of C=N Double Bonds in the 8‐Hydroxyquinoline Aldehyde Schiff Base
Authors: Wang Jinmin , Li Yuanyuan , Li Kai , Meng Xiangru , Hou Hongwei 
Published: January 2017

AbstractFluorescent chemodosimeters based on small organic molecules are widely used in the detection of various analytes. However, chemodosimeters for metal ion detection are still limited to a few transition metals, such as HgII, CuII, FeIII, AuIII, etc. In this work, a fluorescent chemodosimeter of 5‐chloro‐7‐phenyliminomethyl‐8‐hydroxyquinoline (2) for the detection of AlIII is reported. Chemodosimeter 2 exhibits a turn‐on fluorescence response to AlIII owing to an AlIII‐promoted hydrolysis of carbon–nitrogen double bonds. This reaction yielded a 1–Al complex, which exhibited high fluorescence emission at 487 nm based on inhibition of excited‐state intramolecular proton transfer (ESIPT). Because of the specific catalytic ability of AlIII, the selectivity of 2 to AlIII is excellent both in aqueous solutions and in solid matrix. The fluorescence enhancement was as high as 582‐fold and the turn‐on fluorescence can be observed even by the naked eye upon an irradiation with a UV lamp. The detection limit of 2 for AlIII sensing is 54 nmol L−1 and the linear range is 0–50 μmol L−1. This work provides a new strategy for designing main‐group‐metal chemodosimeters based on small organic molecules.
Facile Synthesis of FeS2 Quantum‐Dots/Functionalized Graphene‐Sheet Composites as Advanced Anode Material for Sodium‐ion Batteries
Authors: Shao Yiben , Yue Jili , Sun Shuo , Xia Hui 
Published: January 2017

AbstractFeS2 quantum‐dots/functionalized graphene‐sheet (QDs/FGS) composites are prepared by a facile and scalable method. The FeS2 QDs/FGS composites can be used as anode materials for sodium‐ion batteries. The FeS2 QDs/FGS composites can achieve large specific discharge and charge capacities of 742 and 683 mAh•g−1 (based on the total mass of the FeS2 QDs/FGS composites) at the current density of 0.5 A•g−1 in the first cycle, respectively, and retain a reversible charge capacity of 552 mAh•g−1 after 100 cycles. The FeS2 QDs/FGS composites can display high specific capacities of 452 and 315 mAh•g−1 at the high current densities of 2 and 5 A•g−1. These results indicate that the FeS2 QDs/FGS composites have good cycle performance and high rate capability, making them promising candidates as anode material for sodium‐ion batteries.
Survival of patients with head and neck squamous cell carcinoma by housing subsidy in a tiered public housing system
Authors: Wong Ting Hway , Skanthakumar Thakshayeni , Nadkarni Nivedita , Nguyen Hai Van , Iyer N. Gopalakrishna 
Published: January 2017

BACKGROUNDSocioeconomic status affects survival in patients diagnosed with head and neck squamous cell carcinoma (HNSCC), even in health systems with universal health care. Singapore has a tiered subsidized housing system, in which income determines eligibility for subsidies by size of apartment. The objective of this study was to assess whether a patient's residential type (small/heavily subsidized, medium/moderate subsidy, large/minimal or no subsidy) influenced mortality. A secondary analysis examined whether patients in smaller subsidized apartments were more likely to present with advanced disease.METHODSAn historical cohort study of patients in a tertiary referral center with HNSCC was identified in the multidisciplinary cancer database from 1992 to 2014. Clinicopathologic data were extracted for analysis. Patient residential postal codes were matched to type of housing. Logistic regression was performed to evaluate the relationship between all‐cause mortality and the predictors of interest as well as the association between housing type and disease stage at presentation.RESULTSOf the 758 patients identified, most were men (73.4%), the median age was 64 years, 30.5% and 15.2% were smokers and former smokers, respectively. Over one‐half (56.8%) of patients presented with advanced disease. Male gender, age, stage at presentation, survival time from diagnosis, and smoker status were significant predictors of mortality. Patients living in the smaller, higher subsidy apartments had poorer survival, although they were not more likely to present with advanced disease, suggesting that the survival difference was not because of delayed presentation.CONCLUSIONSPatients with HNSCC living in smaller, higher‐subsidy apartments have poorer survival despite no apparent delays in presentation. Cancer 2017;123:1998–2005. © 2017 American Cancer Society.
Electrocatalytic CO2 Reduction to Formate at Low Overpotentials on Electrodeposited Pd Films: Stabilized Performance by Suppression of CO Formation
Authors: Zhou Fengling , Li Haitao , Fournier Maxime , MacFarlane Douglas R. 
Published: January 2017

AbstractPalladium nanoparticles are effective for catalytic CO2 reduction. However, CO, one of the most important products in the CO2 reduction sequence, has strong affinity for the Pd surface and poisons the catalytic sites rapidly. In this research, an electrodeposited Pd film exhibits high activity for CO2 reduction to formate with the suppression of CO formation at low overpotentials. The substrates, electrodeposition process and the post‐treatment of the Pd films affect the CO2 reduction pathway significantly. The cyclic voltammetry deposition produces films that exhibit more porous morphologies and have higher current efficiencies for formate than those of films produced at constant potential. These films show stable CO2 reduction performance at low overpotentials and have high current efficiencies (≈50–60 % depending on the substrate) for formate formation at a potential of −0.4 V versus the reversible hydrogen electrode without any detectable CO formation. It seems that the Pd surface generated by the new electrodeposition process described here produces a nanostructure that can promote formate formation and suppress CO formation.
Initial treatment seeking from professional health care providers for eating disorders: A review and synthesis of potential barriers to and facilitators of “first contact”
Authors: Regan Pamela , Cachelin Fary M. , Minnick Alyssa M. 
Published: January 2017

AbstractThe objective of this study is to provide a comprehensive review of empirical research exploring barriers to and facilitators of initial treatment seeking (“first contact”) from professional health care providers by adults and young adults with eating disorders (EDs). A search of databases PsycINFO and MEDLINE using the terms “treatment” and “eating disorder*” yielded 9,468 peer‐reviewed articles published from January 1945 to June 2016. Screening identified 31 articles meeting the following criteria: (1) participants were 16 or older and presented with a self‐reported or clinically diagnosed ED; (2) studies focused on (a) initial treatment seeking (b) for an ED (c) from professional health care providers; (3) articles were empirical, and (4) peer reviewed. Quantitative studies revealed few consistent correlates of treatment seeking, perhaps because most variables were examined in only one or two investigations. Variables with some degree of predictive utility (i.e., produced significant results in multiple studies) were age (older), ethnicity (nonethnic minority), ED type (anorexia, purging BN), specific ED‐related behaviors (i.e., purging), and time spent on a treatment waitlist following referral (less). Although BMI was one of the most investigated variables, it did not predict treatment seeking. Qualitative studies revealed the following perceived barriers: (1) personal feelings of shame/fear, (2) ED‐related beliefs/perceptions, (3) lack of access/availability, and (4) aspects of the treatment process. Perceived facilitators included (1) health‐related concerns, (2) emotional distress, and (3) social support. Implications for clinical practice and areas for further research are discussed. Results highlight the need for shared definitions and methodologies across studies of treatment seeking.
Does the ecological concept of disturbance have utility in urban social–ecological–technological systems?
Authors: Grimm Nancy B. , Pickett Steward T. A. , Hale Rebecca L. , Cadenasso Mary L. 
Published: January 2017

AbstractThe ecological concept of disturbance has scarcely been applied in urban systems except in the erroneous but commonplace assumption that urbanization itself is a disturbance and cities are therefore perennially disturbed systems. We evaluate the usefulness of the concept in urban ecology by exploring how a recent conceptual framework for disturbance (Peters et al.2011,Ecosphere, 2, art 81) applies to these social–ecological–technological systems (). Case studies, especially from the Long‐Term Ecological Research sites of Baltimore and Phoenix, are presented to show the applicability of the framework for disturbances to different elements of these systems at different scales. We find that the framework is easily adapted to urban and that incorporating social and technological drivers and responders can contribute additional insights to disturbance research beyond urban systems.