bluuebunny/crossref_metadata_2025 huggingface dataset:
Relative validation of a short questionnaire to assess the dietary habits of pregnant American Indian women
Authors: Hartman Terryl J. , Elliott Amy J. , Angal Jyoti , Block Torin , Ferranti Erin P. , Mitchell Diane C. , Nickleach Dana C. , Norris Jean C. , Breslow Rosalind A. ,   the PASS Research Network
Published: November 2016

The objective of this study was to compare a short dietary screener developed to assess diet quality with interviewer‐administered telephone 24‐hour dietary recalls in a population of pregnant Northern Plains (NP) American Indian women. Participants were recruited from NP clinical sites of the Prenatal Alcohol and SIDS and Stillbirth (PASS) Network, as part of a large, prospective, multidisciplinary study. Prenatal PASS participants who enrolled prior to 24 weeks gestation were eligible to participate. Repeated 24‐hour dietary recalls were collected using the Nutrition Data System for Research (NDSR) software and a short dietary screener was administered intended to capture usual dietary intake during pregnancy. The available recalls were averaged across days for analysis. Items were grouped from the recalls to match the food group data estimates for the screener (e.g., total vegetables, total fruit, total dairy, total and whole grains). Deattenuated Pearson correlation coefficients were calculated between the two data sources after correcting for the within‐person variation in the 24‐hour recall data. A total of 164 eligible women completed the screener and at least two 24‐hour dietary recalls and were included in the analyses. Pearson deattenuated correlation coefficients between the diet screener and the dietary recalls for the majority of food groups were 0.40 or higher. This short diet screener to assess usual diet appears to be a valid instrument for use in evaluating diet quality among pregnant American Indian women.
Computational modelling of wear – application to structured surfaces of elastoplastic tools
Authors: Berthelsen Rolf , Wilbuer Hendrik , Holtermann Raphael , Menzel Andreas
Published: November 2016

Sheet bulk metal forming processes are applied in order to produce tailored workpieces at high quality. Thereby, effort is made to optimise frictional and wear behaviour by designing the structures of the contact surfaces. Numerical process analysis can evoke a deeper under‐standing of the functionality of such surface structures. In this contribution, a finite element framework for the simulation of wear and the determination of effective frictional behaviour of structured surfaces at finite deformations is proposed. The modelling of wear is realised by pre‐ and postprocessing of an underlying representative contact problem at the meso‐scale. Thereby, elasto‐plastic material behaviour is assumed. A number of simulations with different parameterisations of a sinusoidal contact surface are carried out in order to demonstrate the influence of surface topology, which additionally depends on the state of wear, on the effective frictional behaviour. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Practical aspects of gene regulatory inference via conditional inference forests from expression data
Authors: Bessonov Kyrylo , Van Steen Kristel
Published: November 2016

Gene regulatory network (GRN) inference is an active area of research that facilitates understanding the complex interplays between biological molecules. We propose a novel framework to create such GRNs, based on Conditional Inference Forests (CIFs) as proposed by Strobl et al. Our framework consists of using ensembles of Conditional Inference Trees (CITs) and selecting an appropriate aggregation scheme for variant selection prior to network construction. We show on synthetic microarray data that taking the original implementation of CIFs with conditional permutation scheme (CIFcond) may lead to improved performance compared to Breiman's implementation of Random Forests (RF). Among all newly introduced CIF‐based methods and five network scenarios obtained from the DREAM4 challenge, CIFcond performed best. Networks derived from well‐tuned CIFs, obtained by simply averaging P‐values over tree ensembles (CIFmean) are particularly attractive, because they combine adequate performance with computational efficiency. Moreover, thresholds for variable selection are based on significance levels for P‐values and, hence, do not need to be tuned. From a practical point of view, our extensive simulations show the potential advantages of CIFmean‐based methods. Although more work is needed to improve on speed, especially when fully exploiting the advantages of CITs in the context of heterogeneous and correlated data, we have shown that CIF methodology can be flexibly inserted in a framework to infer biological interactions. Notably, we confirmed biologically relevant interaction between IL2RA and FOXP1, linked to the IL‐2 signaling pathway and to type 1 diabetes.
Diagnostic accuracy of p16INK4a immunohistochemistry in oropharyngeal squamous cell carcinomas: A systematic review and meta‐analysis
Authors: Prigge Elena‐Sophie , Arbyn Marc , von Knebel Doeberitz Magnus , Reuschenbach Miriam
Published: November 2016

The accurate diagnosis of human papillomavirus (HPV) causality in oropharyngeal squamous cell carcinomas (OPSCC) is likely to influence therapeutic decisions in affected patients in the near future. We conducted a systematic review and meta‐analysis to determine the diagnostic accuracy of p16INK4a immunohistochemistry (IHC) to identify HPV‐induced OPSCC. We identified all studies that performed p16INK4a IHC (index test) and HPV E6/E7 mRNA detection using an amplification‐based method (gold standard to indicate a transforming relevance of HPV) in OPSCC. Testing with one or more comparator tests (HPV DNA PCR, HPV DNA in situ hybridization (ISH) and p16INK4a IHC/HPV DNA PCR combined testing) was an optional criterion for inclusion. Among 1,636 retrieved studies 24 fulfilled the inclusion criteria. The pooled sensitivity of p16INK4a IHC, HPV DNA PCR, HPV DNA ISH and p16INK4a IHC/HPV DNA PCR combined testing was 94% (95%‐confidence interval (CI) 91–97%), 98% (CI 94–100%), 85% (CI 76–92%) and 93% (CI 87–97%), respectively. The pooled specificity was 83% (CI 78–88%), 84% (CI 74–92%), 88% (CI 78–96%) and 96% (CI 89–100%), respectively. p16INK4a IHC/HPV DNA PCR combined testing was as sensitive as either p16INK4a IHC or HPV DNA PCR alone but significantly more specific than either separate test. In conclusion, p16INK4a IHC is highly sensitive but moderately specific to diagnose HPV‐transformed OPSCC when used as a single test. Combined p16INK4a IHC and HPV DNA PCR testing significantly enhances specificity while maintaining high sensitivity. This diagnostic test combination thus represents an attractive testing strategy for the reliable diagnosis of HPV‐induced OPSCC in the clinical setting and may constitute an inclusion criterion for future therapeutic trials.
Past sexual behaviors and risks of oropharyngeal squamous cell carcinoma: a case–case comparison
Authors: Schnelle Christoph , Whiteman David C. , Porceddu Sandro V. , Panizza Benedict J. , Antonsson Annika
Published: November 2016

The incidence of oropharyngeal squamous cell carcinomas (SCCs) is increasing and is believed to reflect changing sexual practices in recent decades. For this case–case comparative study, we collected medical and life‐style information and data on sexual behavior from 478 patients treated at the head and neck clinic of a tertiary hospital in Brisbane, Australia. Patients were grouped as (i) oropharyngeal SCC (n = 96), (ii) oral cavity, larynx and hypopharynx SCC (“other HNSCCs,” n = 96), (iii) other SCCs (n = 141), and (iv) other diagnoses (n = 145). We fitted multivariable logistic regression models to estimate odds ratios (ORs) and 95% confidence intervals (CIs) associated with lifestyle factors and sexual behaviors. Compared to the other three patient groups, the oropharyngeal SCC patients had overall more sexual lifetime partners (kissing, oral sex and sexual intercourse). Oropharyngeal SCC patients were significantly more likely to have ever given oral sex compared to the other three patient groups—93% of oropharyngeal SCC patients, 64% of other HNSCC patients, and 58% of patients with other SCC or other diagnoses. Oropharyngeal SCC patients were significantly more likely to have given oral sex to four or more partners when compared to patients with other HNSCC (odds ratio [OR] 11.9; 95% CI 3.5–40.1), other SCC (OR 16.6; 95% CI 5.3–52.0) or patients with other diagnoses (OR 25.2; 95% CI 7.8–81.7). The very strong associations reported here between oral sex practices and risks of oropharyngeal SCC support the hypothesis that sexually transmitted HPV infections cause some of these cancers.
HPV status and favourable outcome in vulvar squamous cancer
Authors: Wakeham Katie , Kavanagh Kim , Cuschieri Kate , Millan David , Pollock Kevin G. , Bell Sarah , Burton Kevin , Reed Nicholas S , Graham Sheila V
Published: November 2016

It is universally accepted that high‐risk human papillomavirus (HR‐HPV) is the cause of cervical dysplasia and cancer. More recently, it has been shown that HPV is also a marker of clinical outcome in oropharyngeal cancer. However, contemporary information is lacking on both the prevalence of HPV infection in vulvar cancer (VSCC), its precursor lesion, vulvar intraepithelial neoplasia (VIN) and the influence of HPV‐status on the prognosis of this malignancy. We have conducted a detailed population‐based study to examine rates of progression of VIN to VSCC, type‐specific HPV prevalence in vulvar disease and the influence of HPV status on clinical outcome in VSCC. We observed that the age at which women are diagnosed with VSCC is falling and there is a significant time gap between first diagnosis of VIN and progression to invasive disease. HR‐HPV infection was detected in 87% (97/112) cases of VIN and 52% cases (32/62) of VSCC. The presence of HR‐HPV in squamous intraepithelial lesion was associated with lower rates of progression to invasive cancer (hazard ratio, 0.22, p = 0.001). In the adjusted analysis, HR‐HPV was associated with improved progression‐free survival of VSCC compared to those with HPV negative tumours (hazard ratio, 0.32, p = 0.02).
First‐principles Study of Perovskite Ultrathin Films: Stability and Confinement Effects
Authors: Arrigoni Marco , Kotomin Eugene A. , Maier Joachim
Published: November 2016

In this first‐principles study we investigate the atomic, electronic, and vibrational structure of BaZrO3(001) ultrathin films and surfaces, using a hybrid functional and a local Gaussian‐like basis set. The low‐index nonpolar (001) surface is known to be the most stable. We considered both possible kinds of nonpolar terminations (BaO and ZrO2) for the (001) surface. The systems were studied using a slab model. Ultrathin films were modeled using slabs with the number of atomic planes ranging from three to seven, whereas surfaces were modeled with much thicker slabs composed of 15 atomic planes. In order to estimate the Gibbs free energy at finite temperatures, lattice vibrational frequencies were also calculated. We found that phonons noticeably affect the relative thermodynamic stability of the two termination layers: while at room temperature the BaO termination has the lowest energy, at intermediate temperatures (500 K) both terminations can coexist, and at higher temperatures (900 K) the ZrO2‐terminated surface becomes the most stable. We considered the effect of two‐dimensional confinement on the structural, electronic, and vibrational properties of these ultrathin films. We found these confinement effects to be short ranged, with the properties of three‐plane films to be the only ones that noticeably differ from the bulk material. Finally, we briefly consider confinement effects in such ultrathin films containing neutral and fully charged oxygen vacancies (charge states 0 and +2). We show, in particular, how lattice vibrations affect the Gibbs formation energy of a neutral oxygen vacancy making it completely independent of the film thickness at high temperatures (1000 K), due to cancellation of enthalpy and entropy contributions.
Structural Biology of Calcitonin: From Aqueous Therapeutic Properties to Amyloid Aggregation
Authors: Kamgar‐Parsi Kian , Tolchard James , Habenstein Birgit , Loquet Antoine , Naito Akira , Ramamoorthy Ayyalusamy
Published: November 2016

Under appropriate conditions, peptides and proteins can assemble from their native state into prefibrillar oligomers and then mature into fibrillar aggregates. This transition forms the molecular basis of several pathologies, often related to the deposition of these amyloid fibrils. Several hormone peptides involved in fundamental biological processes have the tendency to self‐assemble into amyloid fibrils, resulting in a loss of their native functions, and more importantly, entailing devastating consequences, such as the formation of amyloid depositions. Calcitonin is a 32 amino‐acid hormone peptide that can be considered a molecular paradigm for the central events associated with hormone misfolding. Calcitonin in its native form is involved in various physiological functions, including mediating calcium homeostasis and maintaining bone structure. It is the latter function that has motivated the use of calcitonin as an aqueous therapeutic agent for the treatment of bone‐related pathologies such as osteoporosis and Paget's disease. Despite some success as a therapeutic, calcitonin's ability to control these diseases is limited by its aggregation along the canonical amyloid aggregation pathway, compromising its long‐term stability as a therapeutic agent. A better understanding of the misfolding process would not only provide the structural basis to improve calcitonin's long‐term stability and activity as a therapeutic, but also provide valuable insights into pathological aggregation of other amyloids. In this work, we review the physiological roles of calcitonin, its structure, and aggregation process, and consider the effects of calcitonin's structure on its role as a therapeutic.
Increase of Intracellular Cyclic AMP by PDE4 Inhibitors Affects HepG2 Cell Cycle Progression and Survival
Authors: Massimi Mara , Cardarelli Silvia , Galli Francesca , Giardi Maria Federica , Ragusa Federica , Panera Nadia , Cinque Benedetta , Cifone Maria Grazia , Biagioni Stefano , Giorgi Mauro
Published: November 2016

Type 4 cyclic nucleotide phosphodiesterases (PDE4) are major members of a superfamily of enzymes (PDE) involved in modulation of intracellular signaling mediated by cAMP. Broadly expressed in most human tissues and present in large amounts in the liver, PDEs have in the last decade been key therapeutic targets for several inflammatory diseases. Recently, a significant body of work has underscored their involvement in different kinds of cancer, but with no attention paid to liver cancer. The present study investigated the effects of two PDE4 inhibitors, rolipram and DC‐TA‐46, on the growth of human hepatoma HepG2 cells. Treatment with these inhibitors caused a marked increase of intracellular cAMP level and a dose‐ and time‐dependent effect on cell growth. The concentrations of inhibitors that halved cell proliferation to about 50% were used for cell cycle experiments. Rolipram (10 μM) and DC‐TA‐46 (0.5 μM) produced a decrease of cyclin expression, in particular of cyclin A, as well as an increase in p21, p27 and p53, as evaluated by Western blot analysis. Changes in the intracellular localization of cyclin D1 were also observed after treatments. In addition, both inhibitors caused apoptosis, as demonstrated by an Annexin‐V cytofluorimetric assay and analysis of caspase‐3/7 activity. Results demonstrated that treatment with PDE4 inhibitors affected HepG2 cell cycle and survival, suggesting that they might be useful as potential adjuvant, chemotherapeutic or chemopreventive agents in hepatocellular carcinoma. J. Cell. Biochem. 118: 1401–1411, 2017. © 2016 Wiley Periodicals, Inc.
On the importance of composite protein multiple ligand interactions in protein pockets
Authors: Tonddast‐Navaei Sam , Srinivasan Bharath , Skolnick Jeffrey
Published: November 2016

Conventional small molecule drug‐discovery approaches target protein pockets. However, the limited number of geometrically distinct pockets leads to widespread promiscuity and deleterious side‐effects. Here, the idea of COmposite protein LIGands (COLIG) that interact with each other as well as the protein within a single ligand binding pocket is examined. As a practical illustration, experimental evidence that E. coli Dihydrofolate reductase inhibitors are COLIGs is presented. Then, analysis of a non‐redundant set of all holo PDB structures indicates that almost 47–76% of proteins (based on different sequence identity thresholds) can simultaneously bind multiple, interacting ligands in the same pocket. Moreover, most ligands that are either Singletons and COLIGs bind at the bottom of ligand binding pocket and occupy 30% and 43% of the volume of the bottom of the pocket. This suggests the use of COLIGs as a potential new class of small molecule drugs. © 2016 Wiley Periodicals, Inc.
A QM/MM study of the nature of the entatic state in plastocyanin
Authors: Hurd Catherine A. , Besley Nicholas A. , Robinson David
Published: November 2016

Plastocyanin is a copper containing protein that is involved in the electron transfer process in photosynthetic organisms. The active site of plastocyanin is described as an entatic state whereby its structure represents a compromise between the structures favored by the oxidized and reduced forms. In this study, the nature of the entatic state is investigated through density functional theory‐based hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations. The strain energy is computed to be 12.8 kcal/mol and 14.5 kcal/mol for the oxidized and reduced forms of the protein, indicating that the active site has an intermediate structure. It is shown that the energy gap between the oxidized and reduced forms varies significantly with the fluctuations in the structure of the active site at room temperature. An accurate determination of the reorganization energy requires averaging over conformation and a large region of the protein around the active site to be treated at the quantum mechanical level. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
Identification of thermostabilizing mutations for a membrane protein whose three‐dimensional structure is unknown
Authors: Kajiwara Yuta , Yasuda Satoshi , Takamuku Yuuki , Murata Takeshi , Kinoshita Masahiro
Published: November 2016

We recently developed a physics‐based method for identifying thermostabilizing mutations of a membrane protein. The method uses a free‐energy function F where the importance of translational entropy of hydrocarbon groups within the lipid bilayer is emphasized. All of the possible mutations can rapidly be examined. The method was illustrated for the adenosine A2a receptor (A2aR) whose three‐dimensional (3D) structure experimentally determined was utilized as the wild‐type structure. Nine single mutations and a double mutation predicted to be stabilizing or destabilizing were checked by referring to the experimental results: The success rate was remarkably high. In this work, we postulate that the 3D structure of A2aR is unknown. We construct candidate models for the 3D structure using the homology modeling and select the model giving the lowest value to the change in F on protein folding. The performance achieved is only slightly lower than that in the recent work. © 2016 Wiley Periodicals, Inc.
Bioassay‐guided Isolation and Antioxidant Activity of Sulfur‐containing Compounds from Clinacanthus nutans
Authors: Hamid Hazrulrizawati Abd , Yahya Izzah Hayati , Yusoff Mashitah M. , Zareen Seema
Published: November 2016

Clinacanthus nutans has been used in traditional herbal medicine for cancer prevention, but the specific bioactive compounds responsible for the observed activities have not been explored. Different polar solvents such as methanol, chloroform, ethyl acetate, and hexane were used for the extraction. The extracts, fractions, and isolated compounds were subjected to DPPH and ferric reducing antioxidant potential (FRAP) assays. Methanol extracts show significant free‐radical scavenging activity of 69.09% in DPPH and 56.49% FRAP. Purification of MeOH extracts afforded the fraction FB28 and two new sulfur‐containing compounds, named clinamide D and E (1, 2). Compound (1) proved to be more active with an IC50 value for DPPH radical scavenging of 118.27 ± 0.01 µg/mL and reduction of Fe3+–TPTZ complex of 386.24 ± 0.02, higher than that of the standard ascorbic acid. Sulfur‐containing compounds isolated from C. nutans is a potential natural antioxidant.
Lgr4 Expression in Osteoblastic Cells Is Suppressed by Hydrogen Peroxide Treatment
Authors: Pawaputanon Na Mahasarakham Chantida , Izu Yayoi , Nishimori Katsuhiko , Izumi Yuichi , Noda Masaki , Ezura Yoichi
Published: November 2016

LGR4 is expressed in bone and has been shown to be involved in bone metabolism. Oxidative stress is one of the key issues in pathophysiology of osteoporosis. However, the link between Lgr4 and oxidative stress has not been known. Therefore, effects of hydrogen peroxide on Lgr4 expression in osteoblasts were examined. Hydrogen peroxide treatment suppressed the levels of Lgr4 mRNA expression in an osteoblastic cell line, MC3T3‐E1. The suppressive effects were not obvious at 0.1 mM, while 1 mM hydrogen peroxide suppressed Lgr4 expression by more than 50%. Hydrogen peroxide treatment suppressed Lgr4 expression within 12 h and this suppression lasted at least up to 48 h. Hydrogen peroxide suppression of Lgr4 expression was still observed in the presence of a transcription inhibitor but was no longer observed in the presence of a protein synthesis inhibitor. Although Lgr4 expression in osteoblasts is enhanced by BMP2 treatment as reported before, hydrogen peroxide treatment suppressed Lgr4 even in the presence of BMP2. Finally, hydrogen peroxide suppressed Lgr4 expression in primary cultures of osteoblasts similarly to MC3T3‐E1 cells. These date indicate that hydrogen peroxide suppresses Lgr4 expression in osteoblastic cells. J. Cell. Physiol. 232: 1761–1766, 2017. © 2016 Wiley Periodicals, Inc.
Role of Wnt5a in the Pathogenesis of Inflammatory Diseases
Authors: Pashirzad Mehran , Shafiee Mojtaba , Rahmani Farzad , Behnam‐Rassouli Reihane , Hoseinkhani Fatemeh , Ryzhikov Mikhail , Moradi Binabaj Maryam , Parizadeh Mohammad Reza , Avan Amir , Hassanian Seyed Mahdi
Published: November 2016

Wnt5a initiates pro‐inflammatory responses through activation of non‐canonical Wnt signaling pathway. Pro‐inflammatory functions of Wnt5a trigger pro‐inflammatory signaling cascades and increase secretion of pro‐inflammatory cytokines and chemokines. Wnt5a as a potent signaling molecule is strongly implicated in a number of diseases including cancer, diabetes, metabolic disorders, and of special interest in this review, inflammatory diseases. This review summarizes the role of Wnt5a in the pathogenesis of inflammatory diseases including atherosclerosis, rheumatoid arthritis, psoriasis vulgaris and sepsis, promoting greater understanding, and clinical management of these diseases. J. Cell. Physiol. 232: 1611–1616, 2017. © 2016 Wiley Periodicals, Inc.
Oligodendrocyte Progenitor Cells Directly Utilize Lactate for Promoting Cell Cycling and Differentiation
Authors: Ichihara Yoshinori , Doi Toru , Ryu Youngjae , Nagao Motoshi , Sawada Yasuhiro , Ogata Toru
Published: November 2016

Oligodendrocyte progenitor cells (OPCs) undergo marked morphological changes to become mature oligodendrocytes, but the metabolic resources for this process have not been fully elucidated. Although lactate, a metabolic derivative of glycogen, has been reported to be consumed in oligodendrocytes as a metabolite, and to ameliorate hypomyelination induced by low glucose conditions, it is not clear about the direct contribution of lactate to cell cycling and differentiation of OPCs, and the source of lactate for remyelination. Therefore, we evaluated the effect of 1,4‐dideoxy‐1,4‐imino‐d‐arabinitol (DAB), an inhibitor of the glycogen catabolic enzyme glycogen phosphorylase, in a mouse cuprizone model. Cuprizone induced demyelination in the corpus callosum and remyelination occurred after cuprizone treatment ceased. This remyelination was inhibited by the administration of DAB. To further examine whether lactate affects proliferation or differentiation of OPCs, we cultured mouse primary OPC‐rich cells and analyzed the effect of lactate. Lactate rescued the slowed cell cycling induced by 0.4 mM glucose, as assessed by the BrdU‐positive cell ratio. Lactate also promoted OPC differentiation detected by monitoring the mature oligodendrocyte marker myelin basic protein, in the presence of both 36.6 mM and 0.4 mM glucose. Furthermore, these lactate‐mediated effects were suppressed by the reported monocarboxylate transporter inhibitor, α‐cyano‐4‐hydroxy‐cinnamate. These results suggest that lactate directly promotes the cell cycling rate and differentiation of OPCs, and that glycogen, one of the sources of lactate, contributes to remyelination in vivo. J. Cell. Physiol. 232: 986–995, 2017. © 2016 The Authors. Journal of Cellular Physiology Published by Wiley Periodicals, Inc.
Extraction of phenolics from broom branches using green technologies
Authors: González Noelia , Otero Andrea , Conde Enma , Falqué Elena , Moure Andrés , Domínguez Herminia
Published: November 2016

BACKGROUND

The effective exploitation of plants as a biorenewable resource has very important significance for sustainable development. Broom (Cytisus scoparius) has been used and associated with healthy benefits in the Iberian Peninsula for a long time. With this in mind, different technologies, alone or in combination, have been proposed to obtain valuable compounds from broom branches.

RESULTS

Composition showed a seasonal variation. Periods that lead to higher content of extractives were selected to design a combined autohydrolysis and supercritical CO2 extraction process for the production of antioxidants. The autohydrolysis process leads to higher yields than conventional solvent extraction and SC–CO2 extraction produced a raffinate with radical scavenging capacity comparable with ethanolic extracts. The major bioactive compounds identified in extracts were flavonoids, phenolic acids and phenolic aldehydes.

CONCLUSIONS

An extraction process resulting from a combination of solvent extraction and autohydrolysis increased the extraction yields and the recovery of extracts containing bioactive compounds suitable for use in food, cosmetic and pharmaceutical applications. The knowledge gained from this study should be helpful to further exploit and apply this resource. © 2016 Society of Chemical Industry
Alkalis in iron‐based Fischer–Tropsch synthesis catalysts: distribution, migration and promotion
Authors: Li Jifan , Cheng Xiaofan , Zhang Chenghua , Wang Jue , Dong Wensheng , Yang Yong , Li Yongwang
Published: November 2016

BACKGROUND

Alkali metals are considered important chemical promoters used in Fischer–Tropsch synthesis (FTS) iron‐based catalysts. The purpose of this study is to distinguish the relative effects of alkali metals on iron based FTS catalysts.

RESULTS

It is found that Li and Na promoters can easily diffuse into/out the bulk of catalysts while K, Rb and Cs mostly concentrate on the catalyst surface. Alkalis also inhibited H2 adsorption, improved CO adsorption and dissociation, and suppressed the hydrogenation of carbon species on the surfaces of iron or iron carbides. Li and Na decreased the FTS activity while K, Rb and Cs largely increased the FTS activity of iron catalysts. The selectivities to methane and alkane were decreased while those to olefin and heavier hydrocarbons were increased by alkalis. Among these alkalis, potassium showed an optimal promotional effect on FTS performances.

CONCLUSION

The distributions of alkalis in catalysts were quite different owing to their atomic radii. The majority of Li and Na promoters diffused into the bulk of catalysts while K, Rb and Cs mostly concentrated on the catalyst surface. The selectivity of methane exhibits a parabola‐like trend with increasing atomic number of alkalis and reaches a minimum at KFeSi catalyst. © 2016 Society of Chemical Industry
Evaluating the effects of discriminability on behavioral persistence during and following time‐based reinforcement
Authors: Saini Valdeep , Fisher Wayne W.
Published: November 2016

With four children with autism we evaluated a refinement to time‐based reinforcement designed to reduce response persistence when we simultaneously introduced time‐based reinforcement and extinction. We further evaluated whether this refinement mitigated response recurrence when all reinforcer deliveries ceased during an extinction‐only disruptor phase. The refinement involved increasing the saliency of the contingency change from contingent reinforcement (during baseline) to time‐based reinforcement by delivering different colored reinforcers during time‐based reinforcement. Behavioral momentum theory predicts that increasing the discriminability of the change from variable‐interval to variable‐time reinforcement should lead to faster reductions in responding. We present data on four participants, three of whom displayed response patterns consistent with the predictions of behavioral momentum theory during time‐based reinforcement. However, the participants showed more varied patterns of recurrent behavior during extinction. We discuss these results within a translational research framework focusing on strategies used to mitigate treatment relapse for severe destructive behavior, as time‐based reinforcement is one of the most commonly prescribed interventions for destructive behavior displayed by individuals with intellectual and developmental disabilities.
A two‐part mixed effects model for cigarette purchase task data
Authors: Zhao Tingting , Luo Xianghua , Chu Haitao , Le Chap T. , Epstein Leonard H. , Thomas Janet L.
Published: November 2016

The Cigarette Purchase Task is a behavioral economic assessment tool designed to measure the relative reinforcing efficacy of cigarette smoking across different prices. An exponential demand equation has become a standard model for analyzing purchase task data, but its utility is compromised by its inability to accommodate values of zero consumption. We propose a two‐part mixed effects model that keeps the same exponential demand equation for modeling nonzero consumption values, while providing a logistic regression for the binary outcome of zero versus nonzero consumption. Therefore, the proposed model can accommodate zero consumption values and retain the features of the exponential demand equation at the same time. As a byproduct, the logistic regression component of the proposed model provides a new demand index, the “derived breakpoint”, for the price above which a subject is more likely to be abstinent than to be smoking. We apply the proposed model to data collected at baseline from college students (N = 1,217) enrolled in a randomized clinical trial utilizing financial incentives to motivate tobacco cessation. Monte Carlo simulations showed that the proposed model provides better fits than an existing model. We note that the proposed methodology is applicable to other purchase task data, for example, drugs of abuse.
Structural and ultrastructural features of the Malpighian tubules of Dolycoris baccarum (Linnaeus 1758), (Heteroptera: Pentatomidae)
Authors: Özyurt Nurcan , Amutkan Damla , Polat Irmak , Kocamaz Tenay , Candan Selami , Suludere Zekiye
Published: November 2016

The morphology and ultrastructure of the Malpighian tubules of Dolycoris baccarum were analyzed by scanning (SEM) and transmission (TEM) electron microscopy in order to determine their functional organization. The Malpighian tubules are compared with similar structures of other insects based on cell structure and functional organization. The Malpighian tubules of D. baccarum extend from the midgut–hindgut region of the digestive tract. The Malpighian tubules are divided into two regions: the proximal segment is short and flattened and the distal segment is long, stringy in shape and free in hemolymph. The tubules are generally long and narrow. There is a large number of trachea around the tubules. They consist of a single layer of epithelial cells. It is observed in the TEM observation that the epithelial cells have numerous microvilli at the apical side of the cells. At the basal side of the cells, there is a great number of membrane foldings and mitochondria among them. Besides some spherites, mitochondria, lysosome‐like bodies, and large or small granules can be distinguished in the cells. With this study, we aimed to demonstrate the ultrastructure of the Malpighian tubules of D. baccarum and differences or similarities with other species.
ZnO‐Nanorods as an Efficient Catalyst for the Synthesis of 1,3‐Thiazolidine Derivatives by Aqueous Multicomponent Reactions of Isothiocyanates
Authors: Rostami‐Charati Faramarz , Hossaini Zinatossadat , Zareyee Daryoush , Afrashteh Siavash , Hosseinzadeh Masoumeh
Published: November 2016

A simple three‐components reaction between alkynes, primary amines, and isothiocyanates in the presence of nanophase ZnO catalysts in aqueous medium at room temperature is reported which produced 1,3‐thiazolidine derivatives in good yields. Particularly valuable features of this method include high yields of products, broad substrate scope, short reaction time, and straightforward procedure.
Reconstructing with trace information: Does rapid identification information lead to better crime reconstructions?
Authors: de Gruijter Madeleine , de Poot Christianne , Elffers Henk
Published: November 2016

Currently, promising new tools are under development that will enable crime scene investigators to analyze fingerprints or DNA‐traces at the crime scene. While these technologies could help to find a perpetrator early in the investigation, they may also strengthen confirmation bias when an incorrect scenario directs the investigation this early. In this study, 40 experienced Crime scene investigators (CSIs) investigated a mock crime scene to study the influence of rapid identification technologies on the investigation. This initial study shows that receiving identification information during the investigation results in more accurate scenarios. CSIs in general are not as much reconstructing the event that took place, but rather have a “who done it routine.” Their focus is on finding perpetrator traces with the risk of missing important information at the start of the investigation. Furthermore, identification information was mostly integrated in their final scenarios when the results of the analysis matched their expectations. CSIs have the tendency to look for confirmation, but the technology has no influence on this tendency. CSIs should be made aware of the risks of this strategy as important offender information could be missed or innocent people could be wrongfully accused.
Production, quality control, and determination of human absorbed dose of no carrier added 177Lu‐risedronate for bone pain palliation therapy
Authors: Salek Nafise , Mehrabi Mohsen , Shirvani Arani Simindokht , Bahrami Samani Ali , Erfani Mostafa , Vosoghi Sara , Ghannadi Maragheh Mohammad , Shamsaei Mojtaba
Published: November 2016

In this study, the radiocomplexation of risedronic acid, a potent bisphosphonate with a no carrier added (NCA) 177Lu, was investigated and followed by quality control studies, biodistribution evaluation, and dosimetry study for human based on biodistribution data in Wistar rats. The moderate energy β− emitter, 177Lu (T½ = 6.7 days, Eβmax = 497 keV), has been considered as a potential agent for development of bone‐seeking radiopharmaceuticals. Because the specific activity of the radiolabeled carrier molecules should be high, the NCA radionuclides have an effective role in nuclear medicine. Many researchers illustrated an NCA 177Lu production; among these separation techniques, extraction chromatography has been considered more capable than other methods. The NCA 177Lu was produced with specific activity of 48 Ci/mg and radionuclidic purity of 99.99% by the irradiation of enriched 176Yb target in thermal neutron flux of 4 × 1013 n·cm−2·s−1 for 14 days. The NCA 177Lu was mixed to a desired amount of sodium risedronate (15 mg/mL, 200 μL) and incubated with stirring at 95°C for 30 minutes. The radiochemical purity of 177Lu‐risedronate was determined by radio thin‐layer chromatography, and high radiochemical purities (>97%) were obtained under optimized reaction conditions. The complex was injected to Wistar rats, and complex biodistribution was performed 4 hours to 7 days postinjections showing high bone uptake (9.8% ± 0.24% ID/g at 48 hours postinjection). Also, modeling the radiation dose delivery by RADAR software for the absorbed dose evaluation of each human organ showed a major accumulation of the radiocomplex in bone tissue.
Analysis of the binding loops configuration and surface adaptation of different crystallized single‐domain antibodies in response to various antigens
Authors: Al Qaraghuli Mohammed M. , Ferro Valerie A.
Published: November 2016

Monoclonal antibodies have revolutionized the biomedical field through their ubiquitous utilization in different diagnostics and therapeutic applications. Despite this widespread use, their large size and structural complexity have limited their versatility in specific applications. The antibody variable region that is responsible for binding antigen is embodied within domains that can be rescued individually as single‐domain antibody (sdAb) fragments. Because of the unique characteristics of sdAbs, such as low molecular weight, high physicochemical stability, and the ability to bind antigens inaccessible to conventional antibodies, they represent a viable alternative to full‐length antibodies. Consequently, 149 crystal structures of sdAbs, originating from human (VH), camelids (VHH), or sharks (VNAR), were retrieved from the Protein Data Bank, and their structures were compared. The 3 types of sdAbs displayed complementarity determining regions (CDRs) with different lengths and configurations. CDR3 of the VHH and VNAR domains were dominated by pleated and extended orientations, respectively. Although VNAR showed the smallest average molecular weight and molecular surface area compared with VHH and VH antibodies. However, the solvent accessible surface area measurements of the 3 tested sdAbs types were very similar. All the antihapten VHH antibodies showed pleated CDR3, which were sufficient to create a binding pocket to accommodate haptens (methotrexate and azo dyes) in terms of shape and electrostatic potential. The sdAbs that recognized lysozyme showed more diversity in their CDR3 orientation to enable them to recognize various topographies of lysozyme. Subsequently, the three sdAb classes were different in size and surface area and have shown distinguishable ability to optimize their CDR length and orientation to recognize different antigen classes.
National trends of hepatitis B and C during pregnancy across sociodemographic, behavioral, and clinical factors, United States, 1998–2011
Authors: Salemi Jason L. , Spooner Kiara K. , Mejia de Grubb Maria C. , Aggarwal Anjali , Matas Jennifer L. , Salihu Hamisu M.
Published: November 2016

Currently, data examining nationally representative prevalence and trends of HBV or HCV among specific subgroups of pregnant women in the US are unavailable. We conducted a cross‐sectional analysis of hospitalizations for liveborn singleton deliveries from 1998 to 2011 using data from the Nationwide Inpatient Sample. After identifying deliveries with HBV, HCV, and HIV infection during pregnancy, survey logistic regression was used to identify risk factors. Temporal trends were analyzed using joinpoint regression. The rates of HBV and HCV were 85.8 and 118.6 per 100,000 deliveries, respectively; however, there was substantial variation across maternal and hospital factors. The HBV rate increased from 57.8 in 1998 to 105.0 in 2011, resulting in an annual increase of 5.5% (95% CI: 3.8–7.3). The HCV rate increased fivefold, from 42.0 in 1998 to over 210 in 2011. These trends were observed for nearly every population subgroup. However, we did observe differences in the degree to which hepatitis during pregnancy was becoming more prevalent. The increasing national trend in the prevalence of hepatitis among pregnant women was particularly concerning among already high‐risk groups. This underscores the need for coordinated approaches—encompassing culturally‐appropriate health education/risk‐reduction programs, and increased vaccination and screening efforts—championed by health providers. J. Med. Virol. 89:1025–1032, 2017. © 2016 Wiley Periodicals, Inc.
Stochastic finite integration technique for magnetostatic problems
Authors: Codecasa Lorenzo , Di Rienzo Luca
Published: November 2016

Both nonintrusive and intrusive stochastic approaches on the basis of polynomial chaos expansion are presented for the finite integration technique over generic polyhedral grids for 3D magnetostatic linear problems. Such algorithms outperform Monte Carlo methods (when the number of random parameters is small), both in accuracy and efficiency. A novel algorithm for the intrusive approach is also provided, by which the intrusive approach becomes less computationally expensive than the nonintrusive approach. Validation is performed by solving a magnetic circuit where the reluctivity is uncertain.
Assessment of future ENSO changes in a CMIP3/CMIP5 multi‐model and multi‐index framework
Authors: Keupp Luzia , Pollinger Felix , Paeth Heiko
Published: November 2016

As main mode of interannual climate variability with worldwide teleconnections, El Niño‐Southern Oscillation (ENSO) holds high ecological, economical and social relevance. So far, studies on future ENSO changes draw a rather incoherent picture across climate models and ENSO indices. Here, we assess climate change signals and respective uncertainties in the frequency and variance of ENSO events using a comprehensive multidimensional approach: 10 different ENSO indices based on five climate variables and derived from four CMIP3 and nine CMIP5 models are investigated and compared systematically. Finally, one dimension of the problem (of various indices and various models as well as realizations) is removed by combining the 10 ENSO indices to a single ‘super’‐index, defined in the Empirical Orthogonal Function space.

The most common signal across models and indices is found to be an increase of year‐to‐year variability of ENSO events until the end of our century, especially in the combined index. A significant strengthening in frequency occurs only in terms of La Niña events in some indices, whereas El Niño events appear to be barely sensitive to radiative forcing during the 21st century. This study highlights the importance of taking a more holistic multi‐model and multi‐index viewpoint when assessing future changes in ENSO behaviour and addressing higher‐moment characteristics of ENSO.
Hydrogen bond network relaxation resolved by alcohol hydration (methanol, ethanol, and glycerol)
Authors: Gong Yinyan , Xu Yan , Zhou Yong , Li Can , Liu Xinjuan , Niu Lengyuan , Huang Yongli , Zhang Xi , Sun Chang Q.
Published: November 2016

Although the alcohol–water mixtures are ubiquitously important to beverage and pharmacy industries, it remains yet puzzling how the alcohols interact with water molecules and how the alcohol molecules functionalize the hydrogen bond network of liquid water and body fluid. We show spectrometrically that alcohol hydration softens both the H–O bond and the O:H nonbond through hydrogen bond cooperative relaxation and associated charge polarization. Observations suggested that each of the dangling hydroxide group :Ö:H− (interacts with :Ö or –H+) and the dangling methyl group C–H+ (with –H+ or :Ö) is equally capable of interacting with H2O molecules in the form of Ö:↔:Ö point compressor, H+↔H+ point breaker, and O:H–O hydrogen bond at the alcohol–water interface without charge sharing or new bond formation. The alcohol–water O:H–O formation enables the solubility and hydrophilicity of the alcohol; the H+↔H+ breaker embrittles the hydration network; the Ö:↔:Ö compression shortens the O:H nonbond and lengthens the H–O bond. H–O softening is associated with heat emission and depression of solution melting temperature; the O:H nonbond softening (due to polarization) lowers the critical temperatures for freezing. Copyright © 2016 John Wiley & Sons, Ltd.
Comparative palette characterization of oil‐on‐canvas paintings of two well‐known 19th‐century Colombian artists by confocal Raman spectroscopy
Authors: Badillo‐Sanchez Diego , Baumann Wolfram
Published: November 2016

Confocal micro‐Raman spectroscopy has been used for the first time in Colombia to obtain the color palette of two Colombian artists from the 19th century: Jose Maria Espinosa and Epifanio Garay. A new technique to handle and store micro‐samples from oil‐on‐canvas paintings is shown, as well as a technique that allows for direct measurement of the front and back surfaces, and stratigraphic layers of the samples, avoiding the classical embedded resin process, thereby increasing the total area of analysis while decreasing the sample size and preparation time before analysis. Additionally, an optical probe for in situ (on‐site) Raman measurements was developed to non‐destructively analyze large paintings. Raman spectroscopic and additional optical microscopic observation resulted in the accurate identification of the artistic technique and the pictorial palette of both artists by using the proposed techniques. Common pigments, such as vermillion, carbon black, Prussian blue, lead white, as well non‐common pigment as siderite (used as yellow by Espinosa), were clearly identified. These palettes, so far only ascribed to these two artists, were the basis for the authentication of two oil paintings. Copyright © 2016 John Wiley & Sons, Ltd.
Influence of growing altitude, shade and harvest period on quality and biochemical composition of Ethiopian specialty coffee
Authors: Tolessa Kassaye , D'heer Jolien , Duchateau Luc , Boeckx Pascal
Published: November 2016

BACKGROUND

Coffee quality is a key characteristic for the international market, comprising cup quality and chemical bean constituents. In Ethiopia, using total specialty cup scores, coffees are grouped into Q1 (specialty 1) ≥ 85 and Q2 (80–84.75). This classification results in market segmentation and higher prices. Although different studies have evaluated the effects of altitude and shade on bean quality, optimum shade levels along different altitudinal ranges are not clearly indicated. Information on effects of harvest periods on coffee quality is also scanty. The present study examined the influences of these factors and their interactions on Ethiopian coffee quality

RESULTS

Coffee from high altitude with open or medium shade and early to middle harvest periods had a superior bean quality. These growing conditions also favoured the production of beans with lower caffeine. An increasing altitude, from mid to high, at approximately 400 m, decreased caffeine content by 10%. At high altitude, dense shade decreased Q1 coffee by 50%. Compared to late harvesting, early harvesting increased the percentage from 27% to 73%. At mid altitude, > 80% is Q2 coffee.

CONCLUSIONS

Changes of quality scores driven by altitude, shade and harvest period are small, although they may induce dramatic switches in the fraction Q1 versus Q2 coffee. The latter affects both farmers' profits and competitiveness in international markets. © 2016 Society of Chemical Industry