bluuebunny/crossref_metadata_2025_split huggingface dataset:
Natural and Synthetic Macrocyclic Inhibitors of the Histone Deacetylase Enzymes
Authors: Maolanon Alex R. , Kristensen Helle M. E. , Leman Luke J. , Ghadiri M. Reza , Olsen Christian A. 
Published: October 2016

AbstractInhibition of histone deacetylase (HDAC) enzymes has emerged as a target for development of cancer chemotherapy. Four compounds have gained approval for clinical use by the Food and Drug Administration in the US, and several are currently in clinical trials. However, none of these compounds possesses particularly good isozyme selectivity, which would be a highly desirable feature in a tool compound. Whether selective inhibition of individual HDAC isozymes will provide improved drug candidates remains to be seen. Nevertheless, it has been speculated that using macrocyclic compounds to target HDAC enzymes might hold an advantage over the use of traditional hydroxamic‐acid‐containing inhibitors, which rely on chelation to the conserved active‐site zinc ion. Here we review the literature on macrocyclic HDAC inhibitors obtained from natural sources and on structure–activity relationship studies inspired by these molecules, as well as on efforts aimed at fully synthetic macrocyclic HDAC inhibitors.
Rational Design of a Polyoxometalate Intercalated Layered Double Hydroxide: Highly Efficient Catalytic Epoxidation of Allylic Alcohols under Mild and Solvent‐Free Conditions
Authors: Li Tengfei , Wang Zelin , Chen Wei , Miras Haralampos N. , Song Yu‐Fei 
Published: October 2016

AbstractIntercalation catalysts, owing to their modular and accessible gallery and unique interlamellar chemical environment, have shown wide application in various catalytic reactions. However, the poor mass transfer between the active components of the intercalated catalysts and organic substrates is one of the challenges that limit their further application. Herein, we have developed a novel heterogeneous catalyst by intercalating the polyoxometalate (POM) of Na9LaW10O36⋅32 H2O (LaW10) into layered double hydroxides (LDHs), which have been covalently modified with ionic liquids (ILs). The intercalation catalyst demonstrates high activity and selectivity for the epoxidation of various allylic alcohols in the presence of H2O2. For example, trans‐2‐hexen‐1‐ol undergoes up to 96 % conversion and 99 % epoxide selectivity at 25 °C in 2.5 h. To the best of our knowledge, the Mg3Al−ILs−C8−LaW10 composite material constitutes one of the most efficient heterogeneous catalysts for the epoxidation of allylic alcohols (including the hydrophobic allylic alcohols with long alkyl chains) reported so far.
Reengineering Antibiotics to Combat Bacterial Resistance: Click Chemistry [1,2,3]‐Triazole Vancomycin Dimers with Potent Activity against MRSA and VRE
Authors: Silverman Steven M. , Moses John E. , Sharpless K. Barry 
Published: October 2016

AbstractVancomycin has long been considered a drug of last resort. Its efficiency in treating multiple drug‐resistant bacterial infections, particularly methicillin‐resistant Staphylococcus aureus (MRSA), has had a profound effect on the treatment of life‐threatening infections. However, the emergence of resistance to vancomycin is a cause for significant worldwide concern, prompting the urgent development of new effective treatments for antibiotic resistant bacterial infections. Harnessing the benefits of multivalency and cooperativity against vancomycin‐resistant strains, we report a Click Chemistry approach towards reengineered vancomycin derivatives and the synthesis of a number of dimers with increased potency against MRSA and vancomycin resistant Enterococci (VRE; VanB). These semi‐synthetic dimeric ligands were linked together with great efficiency using the powerful CuAAC reaction, demonstrating high levels of selectivity and purity.
Optimization of a spectrally tunable LED daylight simulator
Authors: Wei Minchen , Yang Biao , Lin Yandan 
Published: October 2016

AbstractDaylight simulators (i.e., D50, D55, D65, and D75 simulators) play an important role for industrial applications, such as surface color industry, recipe formulation, and graphic arts industry. Conventional light sources, including xenon lamps, tungsten‐halogen lamps, and fluorescent lamps, have been used as daylight simulators. In this article, a genetic algorithm is employed to investigate optimized channels for each daylight simulator. It is found that at least six LED channels are required to produce high quality daylight simulators in terms of the CIE Metamerism Indices. Furthermore, it is possible to create a spectrally tunable daylight simulator using six LED channels with wavelengths of 357, 420, 474, 533, 595, and 660 nm. This wavelength combination with appropriate intensity combinations can produce D50, D55, D65, and D75 simulators with good performance, in terms of the CIE Metamerism Indices. The color appearance of various color samples or objects under such a daylight simulator is found to be very similar to those under a corresponding daylight illuminant. © 2016 Wiley Periodicals, Inc. Col Res Appl, 42, 419–423, 2017
Universal Diffraction of Atomic and Molecular Matter‐Waves: A Comparison of He and D2 Quantum Reflected from a Grating
Authors: Zhang Weiqing , Lee Ju Hyeon , Kim Hye Ah , Jin Byung Gwun , Kim Bong Jun , Kim Lee Yeong , Zhao Bum Suk , Schöllkopf Wieland 
Published: October 2016

AbstractMolecular beams of He and D2 are scattered from a ruled diffraction grating in conical‐mount geometry under grazing‐incidence conditions. Fully resolved diffraction patterns as a function of detection angle are recorded for different grating azimuth angles and for two different kinetic energies of the particle beams. Variations in diffraction peak widths are traced back to different velocity spreads of He and D2 determined by time‐of‐flight measurements. A comprehensive analysis of diffraction intensities confirms universal diffraction, that is, for identical de Broglie wavelengths, the relative diffraction intensities for He and D2 are the same. Universal diffraction results from peculiarities of quantum reflection of the atoms and molecules from the diffraction grating. In quantum reflection particles scatter many nanometers in front of the surface from the long‐range attractive branch of the particle–surface interaction potential without probing the potential well and the short‐range repulsive branch of the potential.
Influence of atrial fibrillation on post‐discharge natriuretic peptide trajectory and clinical outcomes among patients hospitalized for heart failure: insights from the ASTRONAUT trial
Authors: Greene Stephen J. , Fonarow Gregg C. , Solomon Scott D. , Subacius Haris P. , Ambrosy Andrew P. , Vaduganathan Muthiah , Maggioni Aldo P. , Böhm Michael , Lewis Eldrin F. , Zannad Faiez , Butler Javed , Gheorghiade Mihai ,   for the ASTRONAUT Investigators and Coordinators
Published: October 2016

AbstractAimsChange in NT‐proBNP level is a common surrogate endpoint in early phase heart failure (HF) trials, but whether this endpoint is influenced by atrial fibrillation/flutter (AFF) is unclear.Methods and resultsThis analysis included 1358 patients from the ASTRONAUT trial, which randomized patients hospitalized for HF with EF ≤40% to aliskiren or placebo in addition to standard care. Patients were stratified by presence of AFF on baseline ECG. NT‐proBNP was measured longitudinally by a core laboratory at baseline, 1 month, 6 months, and 12 months. Compared with non‐AFF patients, AFF patients experienced greater reduction from baseline in log‐transformed NT‐proBNP (interaction P < 0.001), but this difference was not significant after adjustment (interaction P = 0.726). The ability of aliskiren to lower NT‐proBNP during follow‐up differed by AFF status (interaction P = 0.001), with aliskiren lowering NT‐proBNP more than placebo among non‐AFF patients only. After adjustment, baseline AFF was not associated with mortality or HF hospitalization at 12 months (all P ≥ 0.152).ConclusionIn this hospitalized HF cohort, AFF status did not influence post‐discharge NT‐proBNP trajectory or clinical outcomes after adjustment for patient characteristics. Aliskiren lowered follow‐up NT‐proBNP levels in patients without AFF, but had no influence among patients with AFF. This study generates the hypothesis that the ability of a HF trial to meet an NT‐proBNP defined endpoint may be influenced by the prevalence of AFF in the population. Because aliskiren did not improve outcomes in patients without AFF, this analysis suggests changes in NT‐proBNP induced by investigational therapies may be dissociated from clinical effects.
Assessment of polar phenolic compounds of virgin olive oil by NIR and mid‐IR spectroscopy and their impact on quality
Authors: Mora‐Ruiz Maria Eugenia , Reboredo‐Rodríguez Patricia , Salvador Maria Desamparados , González‐Barreiro Carmen , Cancho‐Grande Beatriz , Simal‐Gándara Jesús , Fregapane Giuseppe 
Published: October 2016

Chemometric analyses of near‐ (NIR) and middle‐infrared (mid‐IR) spectroscopy spectral data (12 500–4000 cm−1 and 4000–400 cm−1) by Partial Least Square (PLS) regression combined with analytical determination of polar phenolic compounds measured by HPLC in different varieties, geographical origin and marketplace categories olive oils—Protected Denomination of Origin (PDO) “Montes de Toledo”; Galician; high quality extra virgin (“Gourmet”/“Premium”); and commercial extra virgin and olive oils—were used to generate calibration and validation models in order to be able to predict the content and profile of these minor compounds, and thereby the quality of the product. Satisfactory multivariate test set validation algorithms were obtained for virgin olive oil (VOO)'s total polar phenolic (TPP) compounds (r = 0.91), hydroxytyrosol and tyrosol secoiridoid derivatives (HtyrSec, TyrSec; r = 0.91 and 0.92, respectively). Contrary to NIRS, the chemometric analysis of the mid‐IR spectra gave no satisfactory validation models (r = 0.43, 0.54, and 0.66 for HtyrSec, TyrSec, and TPP), despite that the calibration algorithms gave even higher correlation than NIRS (r > 0.96 for all the polar phenolics studied).Practical applications:The results establish that NIRS is a very useful technique that allows rapid screening of VOO samples to estimate polar phenolic profile, and thereby their quality and commercial grade. Furthermore, it may give real time information about olive oil composition during processing in order to automatically control technological parameters.NIRS is a very useful technique that allows rapid screening of VOO samples to estimate polar phenolic profile, and thereby their quality and commercial grade.
Pistachio oil: A review on its chemical composition, extraction systems, and uses
Authors: Catalán Luis , Alvarez‐Ortí Manuel , Pardo‐Giménez Arturo , Gómez Ricado , Rabadán Adrián , Pardo José E. 
Published: October 2016

Pistachio is one of the preferred nuts worldwide due to the health benefits associated to its consumption. It contains 50–62% of oil that can be extracted with different methods: organic solvents, supercritical fluids, and pressure systems. The most common extraction methods to obtain virgin pistachio oils are the pressure methods (screw press or hydraulic press). Although slight variations can be found in the oil depending on the system used, the pistachio oil is characterized by the richness in unsaturated fatty acids. It also contains a high proportion of sterols compared to other nut oils, and exhibits a high antioxidant capacity. It can be used in many ways as a gourmet ingredient in the food industry and also in the cosmetic industry.Practical applications: Pistachio oil is a valuable product from the gastronomy point of view. Knowledge on the extraction process conditions may help to produce high quality oils with minimal losses in its nutritional value, and increase the organoleptic properties, maintaining the health benefits associated to its consumption.Changes in the extraction process conditions may originate changes in the organoleptic characteristics of pistachio oil. Thus, the modification of the extraction conditions may lead to the elaboration of different products that fit the consumers’ preferences.
Production of docosahexaenoic acid (DHA) enriched loin and dry cured ham from pigs fed algae: Nutritional and sensory quality
Authors: Vossen Els , Raes Katleen , Van Mullem Danny , De Smet Stefaan 
Published: October 2016

Dry cured hams and loins enriched with the long‐chain n‐3 fatty acid docosahexaenoic acid (DHA) were produced using three doses of algae in the diet of pigs: 0.3, 0.6, or 1.2 g algae/100 g feed. Two control treatments were included: A diet containing soybean oil and a linseed oil diet high in alpha‐linolenic acid. Loins from the algae treatments contained 10–20 mg of DHA/100 g and the dry cured hams 25–56 mg DHA/100 g, which was significantly higher compared to the linseed oil treatment (4.3 mg DHA/100 g loin and 9.1 mg DHA/100 g dry cured ham) and the soybean oil treatment (2.4 mg DHA/100 g loin and 4.5 mg DHA/100 g dry cured ham). No significant differences were found among treatments for the consumer sensory analysis of the dry cured hams. The volatile compound 2‐penten‐1‐ol was 2.7‐fold higher in dry cured hams from the animals fed 1.2 g/100 g algae compared to the soybean oil treatment and 1.5‐fold higher compared to the linseed oil treatment. The dry cured hams from all algae treatments had about 1.2‐fold higher TBARS values (lipid oxidation) compared to the control treatments. The color stability and instrumental texture parameters were affected by the algae treatments, while the color and lipid stability of the loins were not affected.Practical applications: The positive health effects of C20:5n‐3 (EPA) and C22:6n‐3 (DHA) are generally recognized and appear to be greater than for their precursor C18:3n‐3. Incorporation of ingredients rich in long chain n‐3 polyunsaturated fatty acids (n‐3 LC PUFA) in livestock feeds results in the accumulation of these fatty acids in the intramuscular and subcutaneous fat of the animals and in the derived meat products. Present knowledge of the nutritional and sensory quality of pork products enriched with EPA and DHA from algae is of importance when commercialising entire carcasses of pigs fed an n‐3 LC PUFA enriched feed, as the major part of a pig carcass is processed into various meat products.Dry cured hams and loins enriched with the long‐chain n‐3 fatty acid docosahexaenoic acid (DHA) were produced using three doses of algae in the diet of pigs: 0.3, 0.6, or 1.2 g algae/100 g feed (respectively, ALG0.3, ALG0.6, and ALG1.2). Two control treatments were included: a diet containing soybean oil (SOY) and a linseed oil diet high in alpha‐linolenic acid (LIN).
Antioxidant activity of deodorizer distillate fractions in rapeseed oil
Authors: Oehlke Kathleen , Harbaum‐Piayda Britta , Meyer Florian , Eggers Rudolf , Schwarz Karin 
Published: October 2016

Fractions of rapeseed oil deodorizer distillate containing vinylsyringol and its dimer, which are degradation products of sinapic acid, and other phenolic compounds were investigated for their potential use as antioxidants in refined rapeseed oil. Vinylsysringol, vinylsyringol dimer (VSD), and sinapic acid could effectively inhibit the formation of hydroperoxides, propanal, and hexanal in rapeseed oil triglycerides during storage at 40°C in the dark and at 25°C under light. In the presence of tocopherol, the addition of VSD increased the oxidative stability considerably at low tocopherol concentrations (25 μM) and if the VSD concentration was 10–20 times as high as the tocopherol concentration. The addition of polyphenolic rich fractions of the deodorizer distillate to commercial rapeseed oil resulted in slightly accelerated lipid oxidation in the dark at 40°C but did not influence the formation of hydroperoxides under light at 25°C.Practical applications: This study does not give any implications to change the process conditions during refining in a way that VSD would be removed from the oil. On the other hand, the fractions could be added for their positive health effects or as flavouring in savory products without jeopardizing the storage stability of the oil.Fractions of rapeseed oil deodorizer distillate rich in phenolic compounds were investigated for their potential use as antioxidants in rapeseed oil. The isolated compounds effectively inhibited lipid oxidation in the dark and under light. In the presence of tocopherol, the addition of the dimer increased the oxidative stability considerably at low tocopherol and high vinly syringol dimer concentrations. The addition of polyphenolic rich fractions of the deodorizer distillate to commercial rapeseed oil resulted in slightly accelerated lipid oxidation in the dark at 40°C but did not influence the formation of hydroperoxides under light at 25°C.
CFD Analysis of Steady Laminar Natural Convection Heat Transfer from a Pin Finned Isothermal Vertical Plate
Authors: Sahoo L. K. , Roul M. K. , Swain R. K. 
Published: October 2016

AbstractHeat transfer behavior with both the conductive and nonconductive fins have been analyzed by examining variations of the local and average Nusselt numbers in two‐dimensional flow. The main objective of this study is to quantify and compare the natural convection heat transfer enhancement of fin array with different fin aspect ratio and at different angles of inclination. It is found that significant heat transfer augmentation is obtained for both conductive and nonconductive fins. For conductive fins 20% higher augmentation factor is obtained when the fin aspect ratio is 6, angle of inclination is 60° and the pitch‐to‐length ratio is 0.2. For nonconductive fins, 10% higher augmentation factor is obtained when fin aspect ratio is 8, angle of inclination is 45° and pitch‐to‐length ratio at 0.5. A general correlation has been developed to predict the average Nusselt number and heat transfer augmentation factor for conductive and nonconductive fin arrays as a function of different fin configurations.
The Future of Structural Chemistry Nucleates in the Present
Authors: Braga Dario 
Published: October 2016

AbstractA personal view of nearly four decades of structural chemistry is presented. The rise of molecular crystal engineering as an independent cross‐disciplinary field of research at the intersection of crystallography with supramolecular chemistry and solid‐state reactivity is discussed in light of the development of theoretical and instrumental tools and the need for novel molecular materials. The exchange of ideas and experience within the structural chemistry community has played a fundamental role in reaching the present high level of understanding of the factors that control crystal formation and stability. Crystal‐oriented synthetic strategies, including solvent‐free mechanochemical methods, have been developed, as well as screening methods and computational approaches. Some drawbacks and limitations are also discussed. The wealth of multiple crystal forms, from single‐molecule crystals to solvates, co‐crystals, salts and ionic co‐crystals, and their polymorphs, is both an open challenge to the crystal engineering paradigm and a source of discovery and innovation.
Prediction of B Cell Epitopes Among Hantavirus Strains Causing Hemorragic Fever With Renal Syndrome
Authors: Kalaiselvan Sagadevan , Sankar Sathish , Ramamurthy Mageshbabu , Ghosh Asit Ranjan , Nandagopal Balaji , Sridharan Gopalan 
Published: October 2016

ABSTRACTHantavirus infections are now recognized to be a global problem. The hantaviruses include several genotypic variants of the virus with different distributions in varying geographical regions. The virus genotypes seem to segregate in association with certain manifestations specific for each syndrome. They primarily include HFRS, HCPS, febrile illness with or without mild involvement of renal diseases. In the course of our study on hantavirus etiology of febrile illnesses, we recovered a hantavirus strain identified by nPCR. This has been sequenced to be Hantaan‐like virus (partial S segment). The current manuscript is focused on understanding the N protein coded by S segment in terms of variation of amino acid sequences of the virus genotypes associated with HFRS. The diagnosis of this infection is achieved by PCR testing of serum/plasma or demonstration of IgM/IgG in serum. The limitations of PCR are temporal often not positive after 7 days of onset of infection. IgM detection is possible around this period and up to 21 days. IgG detection is less definitive in acute infections. Here, we report characterization of the sequence diversity of HFRS strains, 3D structure of Hantaan N protein, and B‐cell epitopes on this molecule. We predicted a 20 amino acid sequence length peptide by using BepiPred online server in IEDB analysis resource program. We suggest this peptide may be used for development of geographic region‐specific immunoassays like EIAs for antibody detection, monoclonal antibody development, and immunoblots (line immunoassay). J. Cell. Biochem. 118: 1182–1188, 2017. © 2016 Wiley Periodicals, Inc.
Physiological Fluid Flow Moderates Fibroblast Responses to TGF‐β1
Authors: Nithiananthan Sadhvi , Crawford Aileen , Knock Johnathan Cooper , Lambert Daniel W. , Whawell Simon A. 
Published: October 2016

ABSTRACTFibroblasts are the major cellular component of connective tissue and experience mechanical perturbations due to matrix remodelling and interstitial fluid movement. Transforming growth factor β1 (TGF‐β1) can promote differentiation of fibroblasts in vitro to a contractile myofibroblastic phenotype characterised by the presence of α‐smooth muscle actin (α‐SMA) rich stress fibres. To study the role of mechanical stimulation in this process, we examined the response of primary human fibroblasts to physiological levels of fluid movement and its influence on fibroblast differentiation and responses to TGF‐β1. We reported that in both oral and dermal fibroblasts, physiological levels of fluid flow induced widespread changes in gene expression compared to static cultures, including up‐regulation of genes associated with TGFβ signalling and endocytosis. TGF‐β1, activin A and markers of myofibroblast differentiation including α‐SMA and collagen IA1 were also increased by flow but surprisingly the combination of flow and exogenous TGF‐β1 resulted in reduced differentiation. Our findings suggest this may result from enhanced internalisation of caveolin and TGF‐β receptor II. These findings suggest that a) low levels of fluid flow induce myofibroblast differentiation and b) fluid flow antagonises the fibroblast response to pro‐differentiation signals such as TGF‐β1. We propose that this may be a novel mechanism by which mechanical forces buffer responses to chemical signals in vivo, maintaining a context‐specific fibroblast phenotype. J. Cell. Biochem. 118: 878–890, 2017. © 2016 Wiley Periodicals, Inc.