bluuebunny/crossref_metadata_2025_split huggingface dataset:
Copper Nanospheres Self‐Propelled into Continuums of Iron Nanoclusters to Fabricate and Engineer Two‐Dimensional Heterometallic Arrays under an External Magnetic Field
Authors: Abadi P. Ghaderi‐Shekhi , Rafiee E. , Joshaghani M. 
Published: January 2018

AbstractControlled dislocation/arrangement metals in a metallic network with nonmagnetic species presents a challenge to fabricate/engineer structured heterometallic compounds. Heterometallic structures have dangling bonds at the shell of neighboring metallic particles, and therefore present a strong strain field in the vicinity of these particles. These structures can be used as a suitable bed with high surface energy to catalyze organic reactions. Here, we show a method for the production of two‐dimensional (2‐D) arrays of Cu nanospheres self‐propelled into continuums of Fe nanoclusters. The synthesis was carried out under magnetic‐field induction (MFI) with adjusting intensity. Electromagnetic (EM) results show that Cu species trapping themselves at the Fe species interface under the influence of magnetic momentum of Fe particles and MFI to rearrange periodic particle arrays of Cu and Fe. The metallic regions in 2‐D composites appear to be efficient catalytic centers in Csp−S cross‐coupling reactions. The synergistic effect of metallic species is a key support for the high activity of 2‐D Cu/Fe nanocompounds in coupling reactions. Nanocompounds are very stable after multiple reaction cycles.
Pharmacokinetics, Safety, and Tolerability of Tedizolid Phosphate in Elderly Subjects
Authors: Flanagan Shawn D. , Minassian Sonia L. , Prokocimer Philippe 
Published: January 2018

AbstractTedizolid phosphate is approved for the treatment of acute bacterial skin and skin structure infections in adults. We evaluated the pharmacokinetics of tedizolid in elderly subjects to guide dosing recommendations. In an open‐label phase 1 study (ClinicalTrials.gov identifier NCT01496677), 14 elderly (≥65 years) and 14 younger control (18–45 years) subjects each received a single oral dose of tedizolid phosphate 200 mg. Blood samples were collected before dose and more than 72 hours after dose. The pharmacokinetic parameters of tedizolid after a single dose were similar in both age groups. Geometric mean ratios (elderly/younger controls) and corresponding 90% confidence intervals were maximum observed plasma concentration (Cmax), 1.091 (0.917–1.297); AUC from time 0 extrapolated to infinity (AUC0–∞), 1.132 (0.954–1.343). Tedizolid plasma exposure was similar in elderly and younger control subjects. The findings indicated that after intravenous or oral administration of tedizolid phosphate 200 mg once daily, no dose adjustment was warranted in elderly subjects to achieve therapeutic levels.
Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II–Inhibitor Complexes
Authors: Pecina Adam , Brynda Jiří , Vrzal Lukáš , Gnanasekaran Ramachandran , Hořejší Magdalena , Eyrilmez Saltuk M. , Řezáč Jan , Lepšík Martin , Řezáčová Pavlína , Hobza Pavel , Majer Pavel , Veverka Václav , Fanfrlík Jindřich 
Published: January 2018

AbstractAccurate prediction of protein–ligand binding affinities is essential for hit‐to‐lead optimization and virtual screening. The reliability of scoring functions can be improved by including quantum effects. Here, we demonstrate the ranking power of the semiempirical quantum mechanics (SQM)/implicit solvent (COSMO) scoring function by using a challenging set of 10 inhibitors binding to carbonic anhydrase II through Zn2+ in the active site. This new dataset consists of the high‐resolution (1.1–1.4 Å) crystal structures and experimentally determined inhibitory constant (Ki) values. It allows for evaluation of the common approximations, such as representing the solvent implicitly or by using a single target conformation combined with a set of ligand docking poses. SQM/COSMO attained a good correlation of R2 of 0.56–0.77 with the experimental inhibitory activities, benefiting from careful handling of both noncovalent interactions (e.g. charge transfer) and solvation. This proof‐of‐concept study of SQM/COSMO ranking for metalloprotein–ligand systems demonstrates its potential for hit‐to‐lead applications.
Drug‐Induced Micelle‐to‐Vesicle Transition of a Cationic Gemini Surfactant: Potential Applications in Drug Delivery
Authors: Rajput Sargam M. , Kumar Sugam , Aswal Vinod K. , El Seoud Omar A. , Malek Naved I. , Kailasa Suresh Kumar 
Published: January 2018

AbstractAn impetus for the sustained interest in the formation of vesicles is their potential application as efficient drug‐delivery systems. A simple approach for ionic surfactants is to add a vesicle‐inducing drug of opposite charge. In ionic gemini surfactants (GSs) two molecules are covalently linked by a spacer. Regarding drug delivery, GSs are more attractive candidates than their single‐chain counterparts because of their high surface activity and the effect on the physicochemical properties of their solutions caused by changing the length of the spacer and inclusion of heteroatoms therein. Herein, the effect of the (anionic) anti‐inflammatory drug diclofenac sodium (DS) on the morphology of aqueous micellar aggregates of gemini surfactant hexamethylene‐1,6‐bis (dodecyldimethylammonium) dibromide (12‐6‐12) at 25 °C is reported. Several independent techniques are used to demonstrate drug‐induced micelle‐to‐vesicle transition. These include UV/Vis spectrophotometry, dynamic light scattering, TEM, and small‐angle neutron scattering. The micelles are transformed into vesicles with increasing [DS]/[12‐6‐12] molar ratio; precipitation of the catanionic (DS‐GS) complex then occurred, followed by partial resuspension of the weakly anionic precipitate. The stability of some of the prepared vesicles at human body temperature shows their potential use in drug delivery.
Integrated Multifunctional Micelles Co‐Self‐Assembled from Polypeptides Conjugated with Natural Ferulic Acid and Lipoic Acid for Doxorubicin Delivery
Authors: Chen Tao , Qiu Min , Zhang Jian , Sun Huanli , Deng Chao , Zhong Zhiyuan 
Published: January 2018

AbstractThe development of safe, easily accessible, and multifunctional nanocarriers is a big topic in nanomedicine research. Here, integrated multifunctional micelles (IMM) were developed by co‐self‐assembly of poly(ethylene glycol)‐b‐poly(l‐lysine) derivatives with natural ferulic acid (FA) or lipoic acid (LA). FA confers IMM with intrinsic antitumor activity, improved loading of doxorubicin (DOX) through π–π stacking, and reduced DOX cardiotoxicity. LA provides IMM with reversible crosslinking property, which leads to a high colloidal stability with inhibited drug leakage and triggered intracellular DOX release. Notably, our results showed that cRGD‐decorated IMM (cRGD‐IMM) had a small size (≈56 nm) and superior loading of DOX (27.1 wt. %). Blank cRGD‐IMM, though nontoxic to normal cells, exhibited obvious antiproliferative activity against cancer cells including B16F10 and HCT‐116 cells at 150 μg FA equiv. mL−1. DOX‐loaded cRGD‐IMM displayed enhanced growth inhibition of αvβ3‐positive B16F10 and HCT‐116 cells, a long elimination half‐life of 3.85 h, and a high maximum‐tolerated dose of over 100 mg DOX equiv. kg−1. Histological analysis revealed that DOX‐loaded cRGD‐IMM at 100 mg DOX equiv. kg−1 caused negligible cardiotoxicity, which is a major issue for the clinical use of DOX. These integrated multifunctional micelles with excellent safety and accessibility have emerged as a new platform for targeted cancer chemotherapy.
Do health‐related factors predict major depression? A longitudinal epidemiologic study
Authors: Zhang Xiao Chi , Woud Marcella L. , Becker Eni S. , Margraf Jürgen 
Published: January 2018

Major depressive disorder (MDD) is a leading cause of global disease burden. Hence, examining the role of risk and protective factors for MDD is an important target in psychological research. Various studies showed that obesity, smoking, and alcohol consumption are related to depressive symptoms. In contrast, physical activity has been found to be a protective factor. The present population‐based study tested whether these health‐related factors are prospectively associated with incidence of MDD. Data were taken from the Dresden Predictor Study, which was designed to investigate risk and protective factors of mental health in young women. It included two assessments approximately 17 months apart. Results of single logistic regression analyses showed that being overweight, being a smoker, and being in a high‐risk drinking group at baseline were predictive of developing MDD at follow‐up. Engaging in regular physical activity and having good physical health were found to be protective factors of MDD. However, being in a medium‐risk drinking group was not predictive of incidence of MDD, and irregular physical activity was not a protective factor. This is the first prospective, longitudinal study to show that obesity, smoking, and high‐risk drinking are predictive of new onsets of MDD and that physical health is a protective factor. These data provide promising avenues for future research.
Across the Board: Xinchen Wang
Authors: Wang Xinchen 
Published: January 2018

AbstractIn this series of articles, the board members of ChemSusChem discuss recent research that they consider of exceptional quality and importance for sustainability. In this entry, Prof. Xinchen Wang discusses the investigations of a printable Z‐scheme system for photocatalytic water splitting by the pioneer, Prof. Kazunari Domen, who has been constantly contributing to this field for about 40 years. The recent achievement of an overall water splitting system has exceeded the solar‐to‐hydrogen energy efficiency of 1% by integrating efficient hydrogen and oxygen evolution photocatalysts with charge‐transport channel.
Oxygen Reduction Reaction for Generating H2O2 through a Piezo‐Catalytic Process over Bismuth Oxychloride
Authors: Shao Dengkui , Zhang Ling , Sun Songmei , Wang Wenzhong 
Published: January 2018

AbstractOxygen reduction reaction (ORR) for generating H2O2 through green pathways have gained much attention in recent years. Herein, we introduce a piezo‐catalytic approach to obtain H2O2 over bismuth oxychloride (BiOCl) through an ORR pathway. The piezoelectric response of BiOCl was directly characterized by piezoresponse force microscopy (PFM). The BiOCl exhibits efficient catalytic performance for generating H2O2 (28 μmol h−1) only from O2 and H2O, which is above the average level of H2O2 produced by solar‐to‐chemical processes. A piezo‐catalytic mechanism was proposed: with ultrasonic waves, an alternating electric field will be generated over BiOCl, which can drive charge carriers (electrons) to interact with O2 and H2O, then to form H2O2.
Pt Islands on 3 D Nut‐like PtAg Nanocrystals for Efficient Formic Acid Oxidation Electrocatalysis
Authors: Xu Hui , Song Pingping , Yan Bo , Wang Jin , Wang Caiqin , Shiraishi Yukihide , Yang Ping , Du Yukou 
Published: January 2018

AbstractPrecise control of structures offers a great opportunity to efficiently tune the catalytic performance of nanomaterials, enhacing both their activity and durability. Herein, we achieve a new class of Pt islands on 3 D nut‐like PtAg nanocrystals by exploiting the lower electronegativity of Ag in conjunction with the galvanic replacement of catalytically active Pt to Ag. Such nanostructures coated with Pt nanoparticles, exhibiting exposed facets, and active surface composition enhance formic acid oxidation electrocatalysis with optimized PtAg1 nut‐like catalysts and achieved a factor of 4.0 and 2.4 in mass and specific activities (1728.3 mA mg−1 and 3.31 mA cm−2) relative to those of the commercial Pt/C (431.2 mA mg−1 and 1.41 mA cm−2), respectively. Moreover, such 3 D PtAg1 nut‐like catalysts also display great enhancement in durability with less decay for at last 500 cycles, showing a great potential to serve as promising catalysts for fuel cells and other applications. Our work provides a fundamental insight on the effect of the morphology toward liquid fuel electrooxidation, which may pave a new way for the fabrication of highly efficient electrocatalysts for fuel cells.
Suitability of the CellientTM cell block method for diagnosing soft tissue and bone tumors
Authors: Song W. , van Hemel B. M. , Suurmeijer A. J. H. 
Published: January 2018

BACKGROUNDThe diagnosis of tumors of soft tissue and bone (STB) heavily relies on histological biopsies, whereas cytology is not widely used. CellientTM cell blocks often contain small tissue fragments. In addition to Hematoxylin and Eosin (H&E) interpretation of histological features, immunohistochemistry (IHC) can be applied after optimization of protocols. The objective of this retrospective study was to see whether this cytological technique allowed us to make a precise diagnosis of STB tumors.METHODSOur study cohort consisted of 20 consecutive STB tumors, 9 fine‐needle aspiration (FNAC) samples, and 11 endoscopic ultrasonography (EUS) FNACs and included 8 primary tumors and 12 recurrences or metastases of known STB tumors.RESULTSIn all 20 cases, H&E stained sections revealed that diagnostically relevant histological and cytological features could be examined properly. In the group of 8 primary tumors, IHC performed on CellientTM material provided clinically important information in all cases. For instance, gastrointestinal stromal tumor (GIST) was positive for CD117 and DOG‐1 and a PEComa showed positive IHC for actin, desmin, and HMB‐45. In the group of 12 secondary tumors, SATB2 was visualized in metastatic osteosarcoma, whereas expression of S‐100 was present in 2 secondary chondrosarcomas. Metastatic chordoma could be confirmed by brachyury expression. Two metastatic alveolar rhabdomyosarcomas were myf4 positive, a metastasis of a gynecologic leiomyosarcoma was positive for actin and estrogen receptor (ER) and a recurrent dermatofibrosarcoma protuberans expressed CD34.CONCLUSIONIn the proper clinical context, including clinical presentation with imaging studies, the CellientTM cell block technique has great potential for the diagnosis of STB tumors.
When metformin is not enough: Pros and cons of SGLT2 and DPP‐4 inhibitors as a second line therapy
Authors: Avogaro Angelo , Delgado Elías , Lingvay Ildiko 
Published: January 2018

SummaryThe newer oral therapies for type 2 diabetes mellitus, dipeptidyl peptidase‐4 (DPP‐4) inhibitors and sodium glucose cotransporter 2 (SGLT2) inhibitors, have advantages over older agents. Dipeptidyl peptidase‐4 inhibitors are weight neutral and have few adverse effects. Sodium glucose cotransporter 2 inhibitors have additional benefits: weight loss, blood pressure reduction, cardiovascular risk reduction, and renoprotective effects. Sodium glucose cotransporter 2 inhibitors have increased risk of urogenital infections and possible risk of “euglycaemic” diabetic ketoacidosis. It is important to balance the benefits over the older‐oral therapies as these agents are more expensive; yet some analyses suggest that they are within the limits of what is considered cost‐effective in health care. We discuss the relative merits and drawbacks of these 2 classes and consider their roles in the treatment of type 2 diabetes mellitus. We suggest a number of patient profiles where early use of these agents could be used. We favour the use of SGLT2 inhibitors over DPP‐4 inhibitors as add on therapy to metformin when glycaemic targets have not been achieved given their similar glycaemic efficacy and the additional benefits of SGLT2 inhibitors. We particularly favour SGLT2 inhibitors in those where additional weight loss and blood pressure reductions are desired, and in patients with heart failure or cardiovascular disease. Care should be taken to warn patients about genital fungal infections and to avoid use in people with risk factors for SGLT2 associated ketoacidosis. We favour DPP‐4 inhibitors in those where side effects of other agents are of concern, the frail elderly population, and those with renal disease precluding SGTL2 inhibitor use.
An Offline‐Based On‐Demand Visualization System of Large‐Scale Particle Simulation for Tsunami Disaster Prevention
Authors: ISSHIKI MASAHARU , ASAI MITSUTERU , EGUCHI SHIMON , MIYAGAWA YOSHIYA 
Published: January 2018

SUMMARYAfter the Great East Japan Earthquake Tsunami, new Tsunami disaster‐prevention and mitigation methods for the next millennium Tsunami are actively being discussed. Consequently, the methods have highlighted the importance of both hard disaster‐prevention method, which means direct prevention using infrastructure such as breakwater, and soft disaster‐prevention method, including disaster‐prevention education. In this paper, a visualization and polygonization system that can be effectively utilized for Tsunami disaster prevention is proposed for large‐scale particle simulation. The system includes two important features, such as engineering‐purposed visualization and polygonization for hard and soft tsunami disaster‐prevention methods, respectively. Moreover, the system can handle the large‐scale particle simulation data that are computed by a high‐performance computer via an offline on‐demand tool without data transfer.
Predation risk and patch size jointly determine perceived patch quality in ovipositing treefrogs,Hyla chrysoscelis
Authors: Resetarits William J. , Bohenek Jason R. , Breech Tyler , Pintar Matthew R. 
Published: January 2018

AbstractTwo of the most important factors determining community structure and diversity within and among habitat patches are patch size and patch quality. Despite the importance of patch size in existing paradigms in island biogeography, metapopulation biology, landscape ecology, and metacommunity ecology, and growing conservation concerns with habitat fragmentation, there has been little investigation into how patch size interacts with patch quality. We crossed three levels of patch size (1.13 m2, 2.54 m2and 5.73 m2) with two levels of patch quality (fish presence/absence, green sunfish [Lepomis cyanellus] and golden shiners [Notemigonus crysoleucus]) in six replicate experimental landscapes (3 × 2 × 6 = 36 patches). Both fish predators have been previously shown to elicit avoidance in ovipositing treefrogs. We examined how patch size and patch quality, as well as the interaction between size and quality, affected female oviposition preference and male calling site choice in a natural population of treefrogs (Hyla chrysoscelis). Females almost exclusively oviposited in the largest fishless patches, indicating that females use both risk, in the form of fish predators, and size itself, as components of patch quality. Females routinely use much smaller natural and experimental patches, suggesting that the responses to patch size are highly context dependent. Responses to fish were unaffected by patch size. Male responses largely mimicked those of females, but did not drive female oviposition. We suggest that patch size itself functions as another aspect of patch quality forH. chrysoscelis, and serves as another niche dimension across which species may behaviorally sort in natural systems. Because of strong, shared avoidance of fish (as well as other predators), among many colonizing taxa, patch size may be a critical factor in species sorting and processes of community assembly in freshwater habitats, allowing species to behaviorally segregate along gradients of patch size in fishless ponds. Conversely, lack of variation in patch size may concentrate colonization activity, leading to intensification of species interactions and/or increased use of lesser quality patches.
Resource competition model predicts zonation and increasing nutrient use efficiency along a wetland salinity gradient
Authors: Schoolmaster Donald R. , Stagg Camille L. 
Published: January 2018

AbstractA trade‐off between competitive ability and stress tolerance has been hypothesized and empirically supported to explain the zonation of species across stress gradients for a number of systems. Since stress often reduces plant productivity, one might expect a pattern of decreasing productivity across the zones of the stress gradient. However, this pattern is often not observed in coastal wetlands that show patterns of zonation along a salinity gradient. To address the potentially complex relationship between stress, zonation, and productivity in coastal wetlands, we developed a model of plant biomass as a function of resource competition and salinity stress. Analysis of the model confirms the conventional wisdom that a trade‐off between competitive ability and stress tolerance is a necessary condition for zonation. It also suggests that a negative relationship between salinity and production can be overcome if (1) the supply of the limiting resource increases with greater salinity stress or (2) nutrient use efficiency increases with increasing salinity. We fit the equilibrium solution of the dynamic model to data from Louisiana coastal wetlands to test its ability to explain patterns of production across the landscape gradient and derive predictions that could be tested with independent data. We found support for a number of the model predictions, including patterns of decreasing competitive ability and increasing nutrient use efficiency across a gradient from freshwater to saline wetlands. In addition to providing a quantitative framework to support the mechanistic hypotheses of zonation, these results suggest that this simple model is a useful platform to further build upon, simulate and test mechanistic hypotheses of more complex patterns and phenomena in coastal wetlands.
Climate sensitivity functions and net primary production: A framework for incorporating climate mean and variability
Authors: Rudgers Jennifer A. , Chung Y. Anny , Maurer Gregory E. , Moore Douglas I. , Muldavin Esteban H. , Litvak Marcy E. , Collins Scott L. 
Published: January 2018

AbstractUnderstanding controls on net primary production (NPP) has been a long‐standing goal in ecology. Climate is a well‐known control on NPP, although the temporal differences among years within a site are often weaker than the spatial pattern of differences across sites. Climate sensitivity functions describe the relationship between an ecological response (e.g., NPP) and both the mean and variance of its climate driver (e.g., aridity index), providing a novel framework for understanding how climate trends in both mean and variance vary with NPP over time. Nonlinearities in these functions predict whether an increase in climate variance will have a positive effect (convex nonlinearity) or negative effect (concave nonlinearity) on NPP. The influence of climate variance may be particularly intense at ecosystem transition zones, if species reach physiological thresholds that create nonlinearities at these ecotones. Long‐term data collected at the confluence of three dryland ecosystems in central New Mexico revealed that each ecosystem exhibited a unique climate sensitivity function that was consistent with long‐term vegetation change occurring at their ecotones. Our analysis suggests that rising temperatures in drylands could alter the nonlinearities that determine the relative costs and benefits of variance in precipitation for primary production.