bluuebunny/crossref_metadata_2025_split huggingface dataset:
Head‐to‐Tail Cyclic Peptide Inhibitors of the Interaction between Human von Willebrand Factor and Collagen
Authors: Guarracino Danielle A. , Oldfield Alexis , Gentile Kayla , Martin Sara , Nguyen Dylan , Barreto Gianna , Kouba Christopher 
Published: October 2017

AbstractThe development of peptide‐based therapeutics is on the rise, with macrocyclic compounds providing the added stability and drug‐like characteristics sought after. Currently, therapies and preventatives for pathogenic thrombosis target platelet interactions at the site of the clot and have many complications. Herein we describe novel cyclic peptides as moderate inhibitors of the protein–protein interaction between von Willebrand factor (vWF) and collagen that initiates blood clot formation. We based our designs on two known disulfide‐containing, peptide‐based inhibitors of the vWF–collagen interaction. Replacing the disulfide with a head‐to‐tail cyclization strategy confers remarkable stability to the peptides when treated with a panel of proteases. Our peptides also showed moderate activity in our developed fluorescently linked immunosorbent assay (FLISA), similar to the most active disulfide‐containing peptide. These peptides provide a springboard for future advances in exceptionally stable, active cyclic peptides as drugs.
Synthesis and Biological Evaluation of Stilbene Analogues as Hsp90 C‐Terminal Inhibitors
Authors: Byrd Katherine M. , Kent Caitlin N. , Blagg Brian S. J. 
Published: October 2017

AbstractThe design, synthesis, and biological evaluation of stilbene‐based novobiocin analogues is reported. Replacement of the biaryl amide side chain with a triazole side chain produced compounds that exhibited good antiproliferative activities. Heat shock protein 90 (Hsp90) inhibition was observed when N‐methylpiperidine was replaced with acyclic tertiary amines on the stilbene analogues that also contain a triazole‐derived side chain. These studies revealed that ≈24 Å is the optimal length for compounds that exhibit good antiproliferative activity as a result of Hsp90 inhibition.
Comparative Molecular Dynamics Simulation of Aggregating and Non‐Aggregating Inhibitor Solutions: Understanding the Molecular Basis of Promiscuity
Authors: Ghattas Mohammad A. , Bryce Richard A. , Al Rawashdah Sara , Atatreh Noor , Zalloum Waleed A. 
Published: October 2017

AbstractThe presence of false positives in enzyme inhibition assays is a common problem in early drug discovery, especially for compounds that form colloid aggregates in solution. The molecular basis of these aggregates could not be thoroughly explored because of their transient stability. In this study we conducted comparative molecular dynamics (MD) simulations of miconazole, a strong aggregator, and fluconazole, a known non‐aggregator. Interestingly, miconazole displays full aggregation within only 50 ns, whilst fluconazole shows no aggregation over the 500 ns simulation. The simulations indicate that the center of the aggregate is densely packed by the hydrophobic groups of miconazole, whereas polar and nonpolar groups comprise the surface to form a micelle‐like colloid. The amphiphilic moment and planar nature of the miconazole structure appear to promote its aggregating behavior. The simulations also predict rapid aggregate formation for a second known promiscuous inhibitor, nicardipine. Thus, MD appears to be a useful tool to characterize aggregate‐prone inhibitors at molecular‐level detail and has the potential to provide useful information for drug discovery and formulation design.
The relationship between physical and psychological symptoms and health care utilization in hospitalized patients with advanced cancer
Authors: Nipp Ryan D. , El‐Jawahri Areej , Moran Samantha M. , D'Arpino Sara M. , Johnson P. Connor , Lage Daniel E. , Wong Risa L. , Pirl William F. , Traeger Lara , Lennes Inga T. , Cashavelly Barbara J. , Jackson Vicki A. , Greer Joseph A. , Ryan David P. , Hochberg Ephraim P. , Temel Jennifer S. 
Published: October 2017

BACKGROUNDPatients with advanced cancer often experience frequent and prolonged hospitalizations; however, the factors associated with greater health care utilization have not been described. We sought to investigate the relation between patients' physical and psychological symptom burden and health care utilization.METHODSWe enrolled patients with advanced cancer and unplanned hospitalizations from September 2014‐May 2016. Upon admission, we assessed physical (Edmonton Symptom Assessment System [ESAS]) and psychological symptoms (Patient Health Questionnaire 4 [PHQ‐4]). We examined the relationship between symptom burden and healthcare utilization using linear regression for hospital length of stay (LOS) and Cox regression for time to first unplanned readmission within 90 days. We adjusted all models for age, sex, marital status, comorbidity, education, time since advanced cancer diagnosis, and cancer type.RESULTSWe enrolled 1,036 of 1,152 (89.9%) consecutive patients approached. Over one‐half reported moderate/severe fatigue, poor well being, drowsiness, pain, and lack of appetite. PHQ‐4 scores indicated that 28.8% and 28.0% of patients had depression and anxiety symptoms, respectively. The mean hospital LOS was 6.3 days, and the 90‐day readmission rate was 43.1%. Physical symptoms (ESAS: unstandardized coefficient [B], 0.06; P < .001), psychological distress (PHQ‐4 total: B, 0.11; P = .040), and depression symptoms (PHQ‐4 depression: B, 0.22; P = .017) were associated with longer hospital LOS. Physical (ESAS: hazard ratio, 1.01; P < .001), and anxiety symptoms (PHQ‐4 anxiety: hazard ratio, 1.06; P = .045) were associated with a higher likelihood for readmission.CONCLUSIONSHospitalized patients with advanced cancer experience a high symptom burden, which is significantly associated with prolonged hospitalizations and readmissions. Interventions are needed to address the symptom burden of this population to improve health care delivery and utilization. Cancer 2017;123:4720‐4727. © 2017 American Cancer Society.
Histological outcomes of anal high‐grade cytopredictions
Authors: Roberts Jennifer Margaret , Jin Fengyi , Poynten Isobel Mary , Law Carmella , Templeton David James , Thurloe Julia Kathleen , Garland Suzanne Marie , Grulich Andrew Edwin , Farnsworth Annabelle , Hillman Richard John ,   on behalf of the Study of the Prevention of Anal Cancer Study Team
Published: October 2017

BACKGROUNDLongitudinal studies of histological outcomes after anal cytological screening in men who have sex with men (MSM) are rare. This study measured the positive predictive values (PPVs) of each level of baseline cytological abnormality in MSM in Sydney, Australia, over a 12‐month period.METHODSThe Study of the Prevention of Anal Cancer is a 3‐year prospective study of the natural history of anal human papillomavirus infection in MSM at least 35 years old. For each participant with a baseline cytological abnormality, the worst histology was recorded at the baseline high‐resolution anoscopy and at 6 and 12 months. PPVs for a histological high‐grade squamous intraepithelial lesion (HSIL) diagnosis were calculated for each level of baseline cytological abnormality at each time point.RESULTSAmong 424 men who completed 3 visits, the PPV of a cytological HSIL increased from 71.6% at the baseline to 86.4% at 6 months and to 92.6% at 12 months (P < .001). For cytological atypical squamous cells, cannot rule out high‐grade squamous intraepithelial lesion (ASC‐H), the PPV increased from 51.5% at the baseline to 69.7% at 6 months and to 75.8% at 12 months (P = .004). At each time point, the PPV of a cytological HSIL was significantly higher than the PPV of ASC‐H. The PPV of low‐grade cytology reports was significantly lower than the PPV of ASC‐H at each time point.CONCLUSIONSIn a cohort of MSM, a baseline histological HSIL diagnosis after an HSIL cytoprediction is high, and it increases with further examinations over the course of 12 months. Lower levels of cytological abnormalities have significantly lower PPVs. These data can inform patient management and the quality assessment of each aspect of the screening pathway. Cancer Cytopathol 2018;126:136‐44. © 2017 American Cancer Society.
The Anaclitic–Introjective Depression Assessment: Development and preliminary validity of an observer‐rated measure
Authors: Rost Felicitas , Luyten Patrick , Fonagy Peter 
Published: October 2017

AbstractBackgroundThe two‐configurations model developed by Blatt and colleagues offers a comprehensive conceptual and empirical framework for understanding depression. This model suggests that depressed patients struggle, at different developmental levels, with issues related to dependency (anaclitic issues) or self‐definition (introjective issues), or a combination of both.AimsThis paper reports three studies on the development and preliminary validation of the Anaclitic–Introjective Depression Assessment, an observer‐rated assessment tool of impairments in relatedness and self‐definition in clinical depression based on the item pool of the Shedler–Westen Assessment Procedure.MethodStudy 1 describes the development of the measure using expert consensus rating and Q‐methodology. Studies 2 and 3 report the assessment of its psychometric properties, preliminary reliability, and validity in a sample of 128 patients diagnosed with treatment‐resistant depression.ResultsFour naturally occurring clusters of depressed patients were identified using Q‐factor analysis, which, overall, showed meaningful and theoretically expected relationships with anaclitic/introjective prototypes as formulated by experts, as well as with clinical, social, occupational, global, and relational functioning.ConclusionTaken together, findings reported in this paper provide preliminary evidence for the reliability and validity of the Anaclitic–Introjective Depression Assessment, an observer‐rated measure that allows the detection of important nuanced differentiations between and within anaclitic and introjective depression.
Ligand‐Controlled Electrodeposition of Highly Intrinsically Active and Optically Transparent NiFeOxHy Film as a Water Oxidation Electrocatalyst
Authors: Lee Husileng , Wu Xiujuan , Yang Xiaonan , Sun Licheng 
Published: October 2017

AbstractA highly intrinsically active and optically transparent NiFeOxHy water oxidation catalyst was prepared by electrodeposition of [Ni(C12‐tpen)](ClO4)2 complex (Ni−C12). This NiFeOxHy film has a current density of 10 mA cm−2 with an overpotential (η) of only 298 mV at nanomolar concentration and the current density of 10 mA cm−2 remains constant over 22 h in 1 m KOH. The extremely high turnover frequency of 0.51 s−1 was obtained with η of 300 mV. More importantly, such outstanding activity and transparency (optical loss <0.5 %) of the NiFeOxHy film are attributed to a ligand effect of the dodecyl substituent in Ni−C12, which enables its future application in solar water splitting.
Trends and uncertainties in budburst projections of Norway spruce in Northern Europe
Authors: Olsson Cecilia , Olin Stefan , Lindström Johan , Jönsson Anna Maria 
Published: October 2017

AbstractBudburst is regulated by temperature conditions, and a warming climate is associated with earlier budburst. A range of phenology models has been developed to assess climate change effects, and they tend to produce different results. This is mainly caused by different model representations of tree physiology processes, selection of observational data for model parameterization, and selection of climate model data to generate future projections. In this study, we applied (i) Bayesian inference to estimate model parameter values to address uncertainties associated with selection of observational data, (ii) selection of climate model data representative of a larger dataset, and (iii) ensembles modeling over multiple initial conditions, model classes, model parameterizations, and boundary conditions to generate future projections and uncertainty estimates. The ensemble projection indicated that the budburst of Norway spruce in northern Europe will on average take place 10.2 ± 3.7 days earlier in 2051–2080 than in 1971–2000, given climate conditions corresponding to RCP 8.5. Three provenances were assessed separately (one early and two late), and the projections indicated that the relationship among provenance will remain also in a warmer climate. Structurally complex models were more likely to fail predicting budburst for some combinations of site and year than simple models. However, they contributed to the overall picture of current understanding of climate impacts on tree phenology by capturing additional aspects of temperature response, for example, chilling. Model parameterizations based on single sites were more likely to result in model failure than parameterizations based on multiple sites, highlighting that the model parameterization is sensitive to initial conditions and may not perform well under other climate conditions, whether the change is due to a shift in space or over time. By addressing a range of uncertainties, this study showed that ensemble modeling provides a more robust impact assessment than would a single phenology model run.
Elevational diversity gradients of Tibetan loaches: The relative roles of ecological and evolutionary processes
Authors: Feng Chenguang , Wu Yongjie , Tian Fei , Tong Chao , Tang Yongtao , Zhang Renyi , Li Guogang , Zhao Kai 
Published: October 2017

AbstractIt is widely believed that species richness patterns (SRPs) are shaped by both ecological and evolutionary processes. However, the relative roles of these processes remain unclear, especially for aquatic organisms. In this study, we integrated ecological and evolutionary measures to tease apart the relative influences of these factors on theSRPof Tibetan loaches along an extensive elevational gradient. We found that the Tibetan loaches displayed a richness pattern that peaked at midelevations. The mean annual temperature (MAT), mid‐domain effect (MDE), and summed age of colonization (SAC, complex of colonization age and colonization frequency) were the main drivers, accounting for 85%, 51%, and 88% of the variations in theSRP, respectively. The three predictors had very high combined effects (MAT‐MDE‐SAC,MAT‐SAC, andMDE‐SACwere 44%, 38%, and 6%, respectively). Our analyses suggested that energy input, time‐for‐speciation, and species dispersal may directly guide theSRPor mediate it by geometric constraints. Conclusively, theSRPof the Tibetan loaches with elevation is the outcome of interactions between biogeographical processes and regional ecological conditions.
Rarefaction and extrapolation of species richness using an area‐based Fisher's logseries
Authors: Chen Youhua , Shen Tsung‐Jen 
Published: October 2017

AbstractFisher's logseries is widely used to characterize species abundance pattern, and some previous studies used it to predict species richness. However, this model, derived from the negative binomial model, degenerates at the zero‐abundance point (i.e., its probability mass fully concentrates at zero abundance, leading to an odd situation that no species can occur in the studied sample). Moreover, it is not directly related to the sampling area size. In this sense, the original Fisher's alpha (correspondingly, species richness) is incomparable among ecological communities with varying area sizes. To overcome these limitations, we developed a novel area‐based logseries model that can account for the compounding effect of the sampling area. The new model can be used to conduct area‐based rarefaction and extrapolation of species richness, with the advantage of accurately predicting species richness in a large region that has an area size being hundreds or thousands of times larger than that of a locally observed sample, provided that data follow the proposed model. The power of our proposed model has been validated by extensive numerical simulations and empirically tested through tree species richness extrapolation and interpolation in Brazilian Atlantic forests. Our parametric model is data parsimonious as it is still applicable when only the information on species number, community size, or the numbers of singleton and doubleton species in the local sample is available. Notably, in comparison with the original Fisher's method, our area‐based model can provide asymptotically unbiased variance estimation (therefore correct 95% confidence interval) for species richness. In conclusion, the proposed area‐based Fisher's logseries model can be of broad applications with clear and proper statistical background. Particularly, it is very suitable for being applied to hyperdiverse ecological assemblages in which nonparametric richness estimators were found to greatly underestimate species richness.
Effects of macronutrient intake on the lifespan and fecundity of the marula fruit fly, Ceratitis cosyra (Tephritidae): Extreme lifespan in a host specialist
Authors: Malod Kevin , Archer C. Ruth , Hunt John , Nicolson Susan W. , Weldon Christopher W. 
Published: October 2017

AbstractIn insects, lifespan and reproduction are strongly associated with nutrition. The ratio and amount of nutrients individuals consume affect their life expectancy and reproductive investment. The geometric framework (GF) enables us to explore how animals regulate their intake of multiple nutrients simultaneously and determine how these nutrients interact to affect life‐history traits of interest. Studies using the GF on host‐generalist tephritid flies have highlighted trade‐offs between longevity and reproductive effort in females, mediated by the protein‐to‐carbohydrate (P:C) ratio that individuals consume. Here, we tested how P and C intake affect lifespan (LS) in both sexes, and female lifetime (LEP), and daily (DEP) egg production, in Ceratitis cosyra, a host‐specialist tephritid fly. We then determined the P:C ratio that C. cosyra defends when offered a choice of foods. Female LS was optimized at a 0:1 P:C ratio, whereas to maximize their fecundity, females needed to consume a higher P:C ratio (LEP = 1:6 P:C; DEP = 1:2.5 P:C). In males, LS was also optimized at a low P:C ratio of 1:10. However, when given the opportunity to regulate their intake, both sexes actively defended a 1:3 P:C ratio, which is closer to the target for DEP than either LS or LEP. Our results show that female C. cosyra experienced a moderate trade‐off between LS and fecundity. Moreover, the diets that maximized expression of LEP and DEP were of lower P:C ratio than those required for optimal expression of these traits in host‐generalist tephritids or other generalist insects.
Delay Discounting of Reward and Impulsivity in Eating Disorders: From Anorexia Nervosa to Binge Eating Disorder
Authors: Steward Trevor , Mestre‐Bach Gemma , Vintró‐Alcaraz Cristina , Agüera Zaida , Jiménez‐Murcia Susana , Granero Roser , Fernández‐Aranda Fernando 
Published: October 2017

AbstractEvidence points to eating disorder patients displaying altered rates of delay discounting (one's degree of preference for immediate rewards over larger delayed rewards). Anorexia nervosa (AN) patients are believed to have an increased capacity to delay reward, which reflects their ability to override the drive to eat. Contrarily, binge eating disorder (BED) patients are associated with a reduced predisposition to delay gratification. Here, we investigated monetary delay discounting and impulsivity in 80 adult women with EDs (56 AN and 24 BED), diagnosed according to Diagnostic and Statistical Manual of Mental Disorders, Fifth Edition criteria, and 80 healthy controls. AN‐restrictive (AN‐R) subtype patients showed less steep discounting rates than BED and AN‐bingeing/purging subtype patients. Compared with healthy controls and AN‐R patients, BED and AN‐bingeing/purging patients presented higher delay discounting and positive and negative urgency levels. Our findings suggest that restriction in AN‐R patients is associated with disproportionate self‐control, whereas bingeing behaviours could be more driven by emotional states and impulsivity traits. Copyright © 2017 John Wiley & Sons, Ltd and Eating Disorders Association.
Catechol‐O‐Methyltransferase (COMT) Val158Met Polymorphism and Eating Disorders: Data From a New Biobank and Meta‐Analysis of Previously Published Studies
Authors: Collantoni Enrico , Solmi Marco , Gallicchio Davide , Santonastaso Paolo , Meneguzzo Paolo , Carvalho Andrè F. , Stubbs Brendon , Clementi Maurizio , Pinato Claudia , Forzan Monica , Cassina Matteo , Fontana Francesca , Piva Ivana , Siani Roberta , Salvo Pierandrea , Tenconi Elena , Veronese Nicola , Correll Christoph U. , Favaro Angela 
Published: October 2017

AbstractObjectivesWe investigated whether catechol‐O‐methyltransferase (COMT) Val158Met polymorphism is associated with eating disorders (EDs).MethodsWe conducted a systematic literature search of studies published until 15 January 2017 and added data from the Italian ‘Biobanca Veneta per i Disturbi Alimentari’ biobank, performing a meta‐analysis comparing COMT Val158Met genotype and allele frequencies in EDs and anorexia nervosa (AN) or bulimia nervosa (BN) patients versus controls.ResultsTen studies plus Biobanca Veneta per i Disturbi Alimentari (ED: n = 920, controls: n = 261 controls) with 3541 ED patients (AN = 2388; BN = 233) and 3684 controls were included. There were no significant group differences in COMT Val158Met alleles and genotype frequencies between patients and controls, for all EDs pooled together [range of odds ratios (ORs): 0.96–1.04, p‐values: 0.46–0.97, I2 = 0%] and when analysing separately patients with AN (ORs: 0.94–1.04, p‐values: 0.31–0.61, I2 = 0%) or BN (ORs: 0.80–1.09, p‐values: 0.28–0.64, I2 = 0–44%).ConclusionsMeta‐analysing data results from 11 studies and 7225 subjects show that COMT Val158Met polymorphism is not associated with EDs. Copyright © 2017 John Wiley & Sons, Ltd and Eating Disorders Association.
Meta-analysis of pesticide sorption in subsoil
Authors: Jarvis Nicholas 
Published: October 2017

Abstract

Models used to assess leaching risks generally use organic carbon partition coefficient (kOC) values derived from batch experiments on topsoil samples to estimate pesticide sorption in subsoils of much smaller organic carbon contents. This can introduce significant errors in leaching risk calculations, because inorganic sorbents can play an important role for sorption in subsoil. The objectives of the present study were therefore to summarize the available literature data on pesticide sorption in subsoils and to test whether a simple alternative model could improve on the standard kOC approach used in risk assessment models for pesticide leaching. This model describes the sorption constant as a power law function of the organic carbon content. A database with the results of batch sorption experiments was collated from published studies that emphasized measurements in subsoils. This database contains 1029 data entries from 36 published studies with data for 29 active substances (11 nonionic compounds, 10 weak acids, 6 weak bases, one cation, and one zwitterion). The results show that whereas the constant kOC model proved to be an adequate model for 17 of the 63 individual datasets, the power law model gave acceptable fits (p &lt; 0.05) for 60 of these cases. The exponent in the power law model varied over a wide range, from slightly negative to near unity. It also differed significantly (p = 0.015) for ionized and nonionized compounds, with median values of 0.25 and 0.55, respectively. It is concluded that the power law model could be used to parameterize subsoil sorption in regulatory leaching models, because it has widespread applicability and is simple enough for this purpose. Suitable ways of incorporating this approach in risk assessment procedures are discussed. Environ Toxicol Chem 2018;37:755–761. © 2017 SETAC