bluuebunny/crossref_metadata_2025 huggingface dataset:
Promotion of PdCu/C Catalysts for Ethanol Oxidation in Alkaline Solution by SnO2 Modifier
Authors: Wang Kuan‐Wen , Kang Wei‐Da , Wei Yu‐Chen , Liu Chen‐Wei , Su Pai‐Cheng , Chen Hung‐Shuo , Chung Shu‐Ru
Published: April 2012

The development of high performance PdCu/C catalysts through manipulation of reduction temperatures and addition of SnO2 promoter has been elucidated systematically in order to enhance ethanol oxidation reaction (EOR) performance. The structure, morphology, surface species, and electroactivity of the PdCu/C and SnO2‐modified PdCu/C catalysts are characterized by use of X‐ray diffraction, high resolution transmission electron microscopy, X‐ray photoelectron spectroscopy, and cyclic voltammetry. For the PdCu/C catalysts, the ratio of the forward anodic peak current density to that of the reverse, that is, the If/Ib ratio, the degree of alloying (Dalloy), grain size, and EOR performance increases as the reduction temperature increases to 570 K. However, severe sintering at 670 K deteriorates EOR performance. Therefore, 570 K is a suitable reduction temperature for the preparation of PdCu/C catalysts with fine alloy structure, small crystal size, good Dalloy, good anti‐poisoning ability, and excellent EOR performance. For the SnO2 modified PdCu/C catalysts, addition of 20 wt % Sn may cause a large amount of SnO2 to form on the surface and block the active site of the catalysts, thus decreasing EOR performance. However, addition of 10 wt % Sn promotes stability in EOR performance, attributable to the significant amount of PdSn phase in the bulk and SnO2 species on the surface, which enhance the CO oxidation ability and electrochemical surface area. Consequently, based on the chronoamperometric measurements after 1 hr, the EOR activity of PdCu/C catalysts with 10 wt % SnO2 modification is enhanced by approximately 230 % compared with the as‐reduced sample.
Dopamine‐Modified Trititanate Nanotubes with UV‐ and Visible‐Light Photocatalytic Activity: Coordinative Self‐Assembly into a Recyclable Absorber
Authors: Dawson Graham , Liu Jinghai , Lu Luhua , Chen Wei
Published: April 2012

The search for a simple method to bestow trititanate nanotubes with visible‐light activity for applications as solar‐driven photocatalysts remains a challenging task. Here, we report that self‐assembled surface modification by dopamine imparted trititanate nanotubes (TiNT) with stable, recyclable photocatalytic activity under UV and visible‐light illumination. The controlled surface modification shifted the absorption onset into the visible region. These dopamine‐modified trititanate nanotubes are expected to have applications in water treatment and in pollutant degradation.
Gold(I)‐Catalyzed Rearrangement of 3‐Silyloxy‐1,5‐enynes: An Efficient Synthesis of Benzo[b]thiophenes, Dibenzothiophenes, Dibenzofurans, and Indole Derivatives
Authors: Hashmi A. Stephen K. , Yang Weibo , Rominger Frank
Published: April 2012

With the IPr ligand (IPr=1,3‐bis‐(2,6‐diisopropylphenyl)imidazol‐2‐ylidene) on gold(I) excellent yields in the benzanellation of 2‐substituted thiophenes, benzothiophenes, pyrroles, benzofurans, and indoles were achieved. The 1‐siloxybut‐3‐ynyl side chains, incorporated in the anellation, are easily accessible by the addition of a propargyl metal reagent to a formyl group and silylation of the alcohol. This conveniently allows an anellation at the position of the formyl group under mild conditions. All reactions involve a 2,3‐shift of the side chain in the anellation step and thus, provide an easy access to specific substitution patterns. Only in the case of 2‐substituted indoles with their highly nucleophilic 3‐position a direct hydroarylation without shift is observed. On the other hand, 3‐substituted indoles give the same products as 2‐substituted indoles. Then, a 3,2‐shift in the indole ring system has to be involved.
Cyclic RGD Peptidomimetics Containing Bifunctional Diketopiperazine Scaffolds as New Potent Integrin Ligands
Authors: Marchini Mattia , Mingozzi Michele , Colombo Raffaele , Guzzetti Ileana , Belvisi Laura , Vasile Francesca , Potenza Donatella , Piarulli Umberto , Arosio Daniela , Gennari Cesare
Published: April 2012

The synthesis of eight bifunctional diketopiperazine (DKP) scaffolds is described; these were formally derived from 2,3‐diaminopropionic acid and aspartic acid (DKP‐1–DKP‐7) or glutamic acid (DKP‐8) and feature an amine and a carboxylic acid functional group. The scaffolds differ in the configuration at the two stereocenters and the substitution at the diketopiperazinic nitrogen atoms. The bifunctional diketopiperazines were introduced into eight cyclic peptidomimetics containing the Arg‐Gly‐Asp (RGD) sequence. The resulting RGD peptidomimetics were screened for their ability to inhibit biotinylated vitronectin binding to the purified integrins αvβ3 and αvβ5, which are involved in tumor angiogenesis. Nanomolar IC50 values were obtained for the RGD peptidomimetics derived from trans DKP scaffolds (DKP‐2–DKP‐8). Conformational studies of the cyclic RGD peptidomimetics by 1H NMR spectroscopy experiments (VT‐NMR and NOESY spectroscopy) in aqueous solution and Monte Carlo/Stochastic Dynamics (MC/SD) simulations revealed that the highest affinity ligands display well‐defined preferred conformations featuring intramolecular hydrogen‐bonded turn motifs and an extended arrangement of the RGD sequence [Cβ(Arg)Cβ(Asp) average distance ≥8.8 Å]. Docking studies were performed, starting from the representative conformations obtained from the MC/SD simulations and taking as a reference model the crystal structure of the extracellular segment of integrin αvβ3 complexed with the cyclic pentapeptide, Cilengitide. The highest affinity ligands produced top‐ranked poses conserving all the important interactions of the X‐ray complex.
Stereoselective metabolism of tetrahydropalmatine enantiomers in rat liver microsomes
Authors: Zhao Ming , Li Li‐Ping , Sun Dong‐Li , Sun Si‐Yuan , Huang Shan‐Ding , Zeng Su , Jiang Hui‐Di
Published: April 2012

Tetrahydropalmatine (THP), with one chiral center, is an active alkaloid ingredient in Rhizoma Corydalis. The aim of the present paper is to study whether THP enantiomers are metabolized stereoselectively in rat, mouse, dog, and monkey liver microsomes, and then, to elucidate which Cytochrome P450 (CYP) isoforms are predominately responsible for the stereoselective metabolism of THP enantiomers in rat liver microsomes (RLM). The results demonstrated that (+)‐THP was preferentially metabolized by liver microsomes from rats, mice, dogs, and monkeys, and the intrinsic clearance (Clint) ratios of (+)‐THP to (−)‐THP were 2.66, 2.85, 4.24, and 1.67, respectively. Compared with the metabolism in untreated RLM, the metabolism of (−)‐THP and (+)‐THP was significantly increased in dexamethasone (Dex)‐induced and β‐naphthoflavone (β‐NF)‐induced RLM; meanwhile, theClintratios of (+)‐THP to (−)‐THP in Dex‐induced and β‐NF‐induced RLM were 5.74 and 0.81, respectively. Ketoconazole had stronger inhibitory effect on (+)‐THP than (−)‐THP, whereas fluvoxamine had stronger effect on (−)‐THP in untreated and Dex‐induced or β‐NF‐induced RLM. The results suggested that THP enantiomers were predominately metabolized by CYP3A1/2 and CYP1A2 in RLM, and CYP3A1/2 preferred to metabolize (+)‐THP, whereas CYP1A2 preferred (−)‐THP.Chirality 24:368–373, 2012. © 2012 Wiley Periodicals, Inc.
A fluorescent chiral chemosensor for the recognition of the two enantiomers of chiral carboxylates
Authors: Li Yinan , Tamilavan Vellaiappillai , Hyun Myung Ho
Published: April 2012

A new 7‐nitrobenz‐2‐oxa‐1,3‐diazole (NBD)‐based fluorescent chiral chemosensor (NBD‐1) was prepared and applied to the recognition of the two enantiomers of the tetrabutylammonium salts of N‐t‐Boc‐α‐amino acids and chiral carboxylic acids including naproxen. In particular, the chiral recognition by the new fluorescent chiral chemosensor for the two enantiomers of N‐t‐Boc‐threonine (tetrabutylammonium salt) was quite excellent, the Stern‐Volmer constant ratio (KD/KL) for the two enantiomers being as high as 4.89. Chirality 24:406–411, 2012. © 2012 Wiley Periodicals, Inc.
Development of Selective Estrogen Receptor Modulator (SERM)‐Like Activity Through an Indirect Mechanism of Estrogen Receptor Antagonism: Defining the Binding Mode of 7‐Oxabicyclo[2.2.1]hept‐5‐ene Scaffold Core Ligands
Authors: Zheng Yangfan , Zhu Manghong , Srinivasan Sathish , Nwachukwu Jerome C. , Cavett Valerie , Min Jian , Carlson Kathryn E. , Wang Pengcheng , Dong Chune , Katzenellenbogen John A. , Nettles Kendall W. , Zhou Hai‐Bing
Published: April 2012

Previously, we discovered estrogen receptor (ER) ligands with a novel three‐dimensional oxabicyclo[2.2.1]heptene core scaffold and good ER binding affinity act as partial agonists via small alkyl ester substitutions on the bicyclic core that indirectly modulate the critical switch helix in the ER ligand binding domain, helix 12, by interactions with helix 11. This contrasts with the mechanism of action of tamoxifen, which directly pushes helix 12 out of the conformation required for gene activation. We now report that a much larger substitution can be tolerated at this position of the bicyclic core scaffold, namely a phenyl sulfonate group, which defines a novel binding epitope for the estrogen receptor. We prepared an array of 14 oxabicycloheptene sulfonates, varying the phenyl sulfonate group. As with the parent compound, 5,6‐bis‐(4‐hydroxyphenyl)‐7‐oxabicyclo[2.2.1]hept‐5‐ene‐2‐sulfonic acid phenyl ester (OBHS), these compounds showed preferential affinity for ERα, and the disposition and size of the phenyl substituents were important determinants of the binding affinity and selectivity of these compounds, with those having ortho substituents giving the highest, and para substituents the lowest affinities for ERα. A few analogues exhibit ERα binding affinities that are comparable to or, in the case of the ortho‐chloro analogue, higher than that of OBHS itself. In cell‐based studies, we found several compounds with activity profiles comparable to tamoxifen, but acting entirely as indirect antagonists, allosterically interfering with recruitment of coactivator proteins to the receptor. Thus, the OBHS binding epitope represents a novel approach to the development of estrogen receptor antagonists via an indirect mechanism of antagonism.
Serum autoantibodies to pancreatic cancer antigens as biomarkers of pancreatic cancer in a San Francisco Bay Area case–control study
Authors: Bracci Paige M. , Zhou Mi , Young Scott , Wiemels Joseph
Published: April 2012

BACKGROUND:

Screening and early diagnosis tools are lacking for pancreatic adenocarcinoma; most patients are diagnosed with metastatic disease. Autoantibodies to tumor‐associated antigens (TAAs) can be present months to years before diagnosis and hold promise as biomarkers for early detection.

METHODS:

TAAs to pancreatic cancer autoantibodies CTDSP1 (carboxy‐terminal domain, RNA polymerase II, polypeptide A, small phosphatase 1), MAPK9 (mitogen‐activated protein kinase 9), and NR2E3 (nuclear receptor subfamily 2, group E, member 3), which were identified as potentially promising biomarkers in exploratory studies, were evaluated in serum from participants (300 cases, 300 controls) in a population‐based case–control pancreatic cancer study in the San Francisco Bay Area. Patients were identified through cancer registry rapid case ascertainment, newly diagnosed from 1995 to 1999 and followed up through 2008. Autoantibody levels were analyzed as continuous and grouped (quartiles) variables. Multivariable unconditional logistic regression was used to compute odds ratios (ORs) as estimates of autoantibody levels associated with disease status. Kaplan‐Meier product limit estimates and multivariable Cox proportional hazards regression were used to assess autoantibody levels associated with case survival duration.

RESULTS:

Cases had higher levels of CTDSP1 (P = .004), MAPK9 (P = .0002), and NR2E3 (P ≤ .0001) autoantibodies than controls (fourth vs first quartile: CTDSP1 OR = 1.7, MAPK9 OR = 2.5, NR2E3 OR = 4.0). High body mass index and tobacco use were associated with levels in controls but were not statistical confounders. High CTDSP1 levels were somewhat associated with better survival (hazard ratio = 0.77, P = .07).

CONCLUSIONS:

Combined with previous results, this study contributes evidence that cancer‐related host immune‐response factors may be useful diagnostic screening tools and prognostic indicators for pancreatic cancer. Further studies are needed to critically assess the value of autoantibody panels to TAAs in diagnostic screening, prognosis, and immunotherapy of pancreatic and other cancers. Cancer 2012. © 2012 American Cancer Society.
Measuring psychosocial distress and parenting concerns among adults with cancer
Authors: Muriel Anna C. , Moore Cynthia W. , Baer Lee , Park Elyse R. , Kornblith Alice B. , Pirl William , Prigerson Holly , Ing Jennifer , Rauch Paula K.
Published: April 2012

BACKGROUND:

A 2‐phase, mixed methods study was conducted to develop a Parenting Concerns Questionnaire (PCQ) for adults with cancer. Limited information about this area of psychosocial distress highlights the need for a measurement tool that can identify adult oncology patients with heightened parenting concerns who could benefit from additional intervention.

METHODS:

Telephone focus groups were conducted with 16 oncology patients who had children 18 years old and younger. Group interview transcripts were analyzed to generate qualitative themes and candidate items for the PCQ. A 38‐item version of the questionnaire was completed by 173 oncology outpatients who had children 18 years old and under. Participants also completed the Distress Thermometer, HADS (Hospital Anxiety and Depression Scale), and FACT‐G (Functional Assessment of Cancer Therapy–General). Exploratory factor analyses revealed the emergence of 3 subscales of 5 items each, yielding a 15‐item questionnaire. Associations between total PCQ scores, standardized measures of distress, depression, anxiety, quality of life, and demographic and illness characteristics were examined.

RESULTS:

The 15‐item PCQ demonstrates good internal consistency (Cronbach's α = .83). PCQ scores were significantly associated (P < .01) with standardized measures of psychosocial distress (Distress Thermometer, HADS, and FACT‐G) in the expected directions. Higher PCQ scores were associated with female sex, single parenthood, metastatic or recurrent cancer, subjective understanding of incurable disease, comorbid chronic health condition, and current mental health treatment.

CONCLUSIONS:

The PCQ proved a reliable and valid measure of parenting distress among cancer patients, and thus merits further study. Cancer 2012. © 2012 American Cancer Society.
Clinical significance of SOD2 and GSTP1 gene polymorphisms in Chinese patients with gastric cancer
Authors: Xu Zhi , Zhu Haixia , Luk John M. , Wu Dongmei , Gu Dongying , Gong Weida , Tan Yongfei , Zhou Jianwei , Tang Jinhai , Zhang Zhengdong , Wang Meilin , Chen Jinfei
Published: April 2012

BACKGROUND:

Excessive reactive oxygen species (ROS) accumulation is a common phenomenon in carcinogenesis. However, the rationale behind ROS involvement in gastric cancer is unclear. In this study, the authors investigated the clinical significance of the single nucleotide polymorphisms (SNPs) of 2 ROS metabolic process‐related genes: superoxide dismutase 2 (SOD2) and glutathione S‐transferase π (GSTP1).

METHODS:

In total of 929 patients with gastric cancer who had definitive clinicopathologic and follow‐up data were collected. SOD2 reference SNP 4880 (rs4880) and GSTP1 rs1695 genotyping were examined in DNA samples extracted from paraffin‐embedded tumor tissue. Association of the 2 SNPs with each clinicopathologic feature was analyzed using the Pearson chi‐square test and the independent Student t test. Gastric cancer‐specific overall survival was analyzed using Kaplan‐Meier curves and log‐rank tests. Multivariate Cox regression analyses of these SNPs also were performed.

RESULTS:

The SOD2 rs4880 CT + CC genotypes were significantly associated with a high level of lymph node metastasis (P = .023), whereas the GSTP1 rs1695 GA + GG genotypes were significantly associated with larger tumor size (>5 cm long; P = .048). Kaplan‐Meier and Cox regression data indicated that the SOD2 rs4880 CT + CC genotypes alone (hazard ratio, 1.299; 95% confidence interval, 1.053‐1.603; P = .015) and the GSTP1 rs1695 GA + GG combined genotypes (hazard ratio, 1.496; 95% CI, 1.078‐2.074; P = .016) were independent predictors for overall survival.

CONCLUSIONS:

The current data, based on a large cohort (n = 929) of Chinese patients with gastric cancer, suggested that the presence of SOD2 rs4880 and GSTP1 rs1695 genotypes may contribute to cancer progression as well as tumor aggressiveness. The components of ROS metabolism pathways may be potential therapeutic targets for this aggressive malignancy. Cancer 2012. © 2012 American Cancer Society.
Clear cell adenocarcinoma of the lower urinary tract: Cytopathologic characteristics and differential diagnoses
Authors: Whitworth Scott A. , Subhawong Andrea P. , Rosenthal Dorothy L. , Ali Syed Z.
Published: April 2012

Clear cell adenocarcinomas (CCAs) of the lower urinary tract are uncommon neoplasms that may present in routinely processed urinary cytology specimens. There is only limited discussion of the features of CCA of the lower urinary tract in the cytology literature. The authors report a series of 3 cases of this unusual tumor, and correlate cytomorphology with histologic specimens. Two of the cases were diagnosed accurately as adenocarcinoma, and 1 case was diagnosed as atypical cells of undetermined significance. Cytomorphologic features included variably cellular samples with 3‐dimensional fragments of malignant cells that had enlarged nuclei, prominent nucleoli, and occasional hobnail configurations. Some fragments showed luminal formation with collections of neutrophils. CCA must be included in the differential diagnosis of malignant cells in a urinary specimen, particularly if the features are not typical of urothelial carcinoma. Other diagnostic considerations include metastatic adenocarcinomas, nephrogenic adenomas, and benign glandular lesions involving the bladder and urinary tract such as mullerianosis. Cancer (Cancer Cytopathol) 2012. © 2012 American Cancer Society.
The Role of Effective Mass of Carrier in the Photocatalytic Behavior of Silver Halide‐Based Ag@AgX (X=Cl, Br, I): A Theoretical Study
Authors: Ma Xiangchao , Dai Ying , Guo Meng , Huang Baibiao
Published: April 2012

The recent discovery of Ag@AgX (X=Cl, Br, I) plasmonic photocatalysts motivates us to elucidate the origin of the higher photocatalytic performance compared to commonly used TiO2‐based materials. Herein, the electronic structure and effective masses of electrons at the conduction band minimum (CBM) and holes at the valence band maximum (VBM) are studied along different directions in the silver halide for the first time by means of first‐principles calculations. It is revealed that the smaller effective mass of electrons at the CBM in silver halides contributes to the higher photocatalytic performance. The remarkable dependence of the effective mass of holes on the direction and the anion of the silver halide explains well the experimental observed morphology and anion dependence of photocatalytic activities of Ag@AgX. The crystal field splitting of the Ag 4d bands in the valance band of silver halides is found to be a main factor leading to the large effective mass of the photogenerated holes and consequently to a weaker transfer ability. A new crystal design and exerting strain along the coordinate axis are proposed as solutions to decrease the effective mass of holes. The present work may be helpful in exploring this novel class of silver halide‐based photocatalysts.
Defects in MOFs: A Thorough Characterization
Authors: St. Petkov Petko , Vayssilov Georgi N. , Liu Jinxuan , Shekhah Osama , Wang Yuemin , Wöll Christof , Heine Thomas
Published: April 2012

As indicated by nearly perfect XRD data, but challenged by a two‐signal IR spectrum of CO guest molecules, it is confirmed by computer simulations and XPS experiments that the most defect‐free SURMOFs contain about 4 % defective Cu sites.
Novel APP/Aβ mutation K16N produces highly toxic heteromeric Aβ oligomers
Authors: Kaden Daniela , Harmeier Anja , Weise Christoph , Munter Lisa M. , Althoff Veit , Rost Benjamin R. , Hildebrand Peter W. , Schmitz Dietmar , Schaefer Michael , Lurz Rudi , Skodda Sabine , Yamamoto Raina , Arlt Sönke , Finckh Ulrich , Multhaup Gerd
Published: April 2012

Here, we describe a novel missense mutation in the amyloid precursor protein (APP) causing a lysine‐to‐asparagine substitution at position 687 (APP770; herein, referred to as K16N according to amyloid‐β (Aβ) numbering) resulting in an early onset dementia with an autosomal dominant inheritance pattern. The K16N mutation is located exactly at the α‐secretase cleavage site and influences both APP and Aβ. First, due to the K16N mutation APP secretion is affected and a higher amount of Aβ peptides is being produced. Second, Aβ peptides carrying the K16N mutation are unique in that the peptide itself is not harmful to neuronal cells. Severe toxicity, however, is evident upon equimolar mixture of wt and mutant peptides, mimicking the heterozygous state of the subject. Furthermore, Aβ42 K16N inhibits fibril formation of Aβ42 wild‐type. Even more, Aβ42 K16N peptides are protected against clearance activity by the major Aβ‐degrading enzyme neprilysin. Thus the mutation characterized here harbours a combination of risk factors that synergistically may contribute to the development of early onset Alzheimer disease.
NERC matters: Vexatious PRC‐005
Authors: Carpentier Deborah
Published: April 2012

North American Electric Reliability Corporation (NERC) reliability standard PRC‐005, which pertains to maintenance and testing of generation and transmission Protection Systems, is the “most violated standard of all time.”1 And notwithstanding NERC's efforts at providing guidance to improve compliance, the standard remains vexatious. Moreover, recent changes to PRC‐005 intended to provide clarity might increase the uncertainty as to how best to comply. At a minimum, registered entities will need to commit additional resources to revise their programs to satisfy these new requirements.
Late Pleistocene and Holocene Sea Level Changes in the Hisarönü Gulf, Southeast Aegean Sea
Authors: Kızıldağ Nilhan , Özdas A. Harun , Uluğ Atilla
Published: April 2012

Fluctuations in relative sea level, tectonic movement, and sedimentation during the late Pleistocene to Holocene in the Hisarönü Gulf (SE Aegean Sea) and surrounding area were investigated with a high‐resolution geophysical survey and underwater archaeological observations. The Hisarönü Gulf has been affected by vertical tectonic movements and rising sea level following the last glacial period (20,000 yr B.P.). High‐resolution seismic data were interpreted to reveal the structure of the late Pleistocene to Holocene deposits and determine the location of the paleoshoreline. In order to describe the relative rise of sea level, principles of sequence stratigraphy were used for the late Pleistocene to Holocene transition, and submerged archaeological remains and bioerosional indicators were used for the late Holocene period. A comparison of archaeological observations in the study area with the known regional sea level curve indicates that the relative rise in sea level for the late Holocene is, for the most part, due to the tectonic subsidence of the coastal plain. © 2012 Wiley Periodicals, Inc.
Cognitive impairment in primary ambulatory health care: pharmacotherapy and the use of potentially inappropriate medicine
Authors: Fiss Thomas , Thyrian Jochen René , Fendrich Konstanze , van den Berg Neeltje , Hoffmann Wolfgang
Published: April 2012

Objective

Drug intake is associated with a risk of drug‐related problems, for example, the intake of potentially inappropriate medication (PIM), especially for cognitively impaired individuals. The proportion of PIM taken by immobile individuals, especially patients with suspicion of dementia in the AGnES studies (German: Arzt‐entlastende Gemeinde‐nahe E‐Health‐gestützte Systemische Intervention), and possible determinants were analyzed.

Methods

In a community‐based, prospective cohort study in the ambulatory healthcare sector, a sample of 342 patients aged ≥65 years were screened for dementia and received a home medication review. The screening for dementia was positive in 111 cases (32.5%). Data assessment included sociodemographic variables and medical diagnoses. The German PRISCUS list was used to detect PIM and drug–condition interactions.

Results

Potentially inappropriate medication in dementia was identified in 22 (19.8%) patients with suspicion of dementia. A multivariate binary logistic regression revealed that the number of drugs taken (one to four drugs: OR = 0.059; 95% CI 0.006–0.55, p = 0.0133; Ref.: >9 drugs) and female gender (OR = 10.362; 95% CI: 1.28–83.87) were risk factors for PIM intake in patient with suspicion of dementia.

Conclusions

Inappropriate medication use in a community‐based sample positively screened for dementia appears to be determined by sex and the number of drugs taken. The intake of fewer than five drugs and receiving support with regard to drug intake protects from the intake of PIM. Patients could benefit from medication management in a collaborative network of healthcare professionals. The implementation of systematic medication review and drug documentation should be extended and standardized in both research studies and routine primary health care. Copyright © 2012 John Wiley & Sons, Ltd.
Canadian breast implant cohort: Extended follow‐up of cancer incidence
Authors: Pan Sai Yi , Lavigne Eric , Holowaty Eric J. , Villeneuve Paul J. , Xie Lin , Morrison Howard , Brisson Jacques
Published: April 2012

Cosmetic breast implants are not associated with increased breast cancer incidence, but variations of risk according to implant characteristics are still poorly understood. As well, the assessment of cancer risk for sites other than breast needs to be clarified. The purpose of this study was to fill these research gaps. This study presents an extended analysis of 10 more years of follow‐up of a large Canadian cohort of women who received either cosmetic breast implants (n = 24,558) or other cosmetic surgery (15,893). Over 70% of the implant cohort was followed for over 20 years. Cancer incidence among implant women was compared to those of controls using multivariate Poisson models and the general female population using the standardized incidence ratios (SIRs). Women with breast implants had reduced rates of breast and endometrial cancers compared to other surgery women. Subglandular implants were associated to a reduced rate of breast cancer compared to submuscular implants [incidence rate ratio (IRR) = 0.78, 95% confidence interval (CI) = 0.63–0.96] and this reduction persisted over time. We observed a sevenfold increased rate (IRR = 7.36, 95% CI = 1.86–29.12) of breast cancer in the first 5 years after the date of surgery for polyurethane‐coated subglandular implant women but this IRR decreased progressively over time (p value for trend = 0.02). We also observed no increased risk of rarer forms of cancer among augmented women. A reduction in breast cancer incidence was observed for women with subglandular implants relative to women with submuscular implants. Possible increase of breast cancer incidence shortly after breast augmentation with polyurethane implants needs to be verified.
Biological activity of probable/possible high‐risk human papillomavirus types in cervical cancer
Authors: Halec Gordana , Schmitt Markus , Dondog Bolormaa , Sharkhuu Enkhtuya , Wentzensen Nicolas , Gheit Tarik , Tommasino Massimo , Kommoss Friedrich , Bosch Franz X. , Franceschi Silvia , Clifford Gary , Gissmann Lutz , Pawlita Michael
Published: April 2012

Judging the carcinogenicity of human papillomavirus (HPV) types rarely found in cervical cancer (CxCa) is hindered by lack of studies of their biological activity in cancer tissues. To asses transcriptional activity of HPV types, we have developed ultra‐short amplimer, splice‐site specific, E6*I mRNA RT‐PCR assays for 12 high‐risk (HR)‐HPV (IARC Group 1) and eight probable/possible high‐risk (pHR)‐HPV types (IARC Group 2A/B carcinogens). Previously unreported E6*I splice sites of the six pHR‐HPV types 26, 53, 67, 70, 73 and 82 were identified by cloning and sequencing. We analyzed 97 formalin‐fixed paraffin‐embedded (FFPE) Mongolian CxCa biopsies for presence of HPV DNA by two sensitive genotyping assays, for E6*I transcripts of all HR‐/pHR‐HPV types identified and for expression of HPV surrogate markers p16INK4a, pRb and p53. E6*I of at least one HR‐/pHR‐HPV was expressed in 94 (98%) of cancer tissues including seven with pHR‐HPV types 26, 66, 70 or 82 as single transcribed types. Fifty‐eight of E6*I mRNA transcribing cases were analyzable by immunohistochemistry and displayed p16INK4a overexpression in 57 (98%), pRb downregulation in 56 (97%) and p53 downregulation in 36 (62%) tissues. The newly developed E6*I mRNA RT‐PCR assays appeared to be highly sensitive method to analyze HPV transcription in FFPE materials. Our finding of viral oncogene transcription of pHR‐HPV types 26, 66, 70 and 82 in cervical tumors, in the absence of any other transcriptionally active HR‐type and with p16INK4a overexpression and pRb downregulation, may support a reassessment of the carcinogenicity classification of these pHR‐HPV types.
Comparison of the electronic structure of different perylene‐based dye‐aggregates
Authors: Settels Volker , Liu Wenlan , Pflaum Jens , Fink Reinhold F. , Engels Bernd
Published: April 2012

Aggregates of functionalized polycyclic aromatic molecules like perylene derivatives differ in important optoelectronic properties such as absorption and emission spectra or exciton diffusion lengths. Although those differences are well known, it is not fully understood if they are caused by variations in the geometrical orientation of the molecules within the aggregates, variations in the electronic structures of the dye aggregates or interplay of both. As this knowledge is of interest for the development of materials with optimized functionalities, we investigate this question by comparing the electronic structures of dimer systems of representative perylene‐based chromophores. The study comprises dimers of perylene, 3,4,9,10‐perylene tetracarboxylic acid bisimide (PBI), 3,4,9,10‐perylene tetracarboxylic acid dianhydride (PTCDA), and diindeno perylene (DIP). Potential energy curves (PECs) and characters of those electronic states are investigated which determine the optoelectronic properties. The computations use the spin‐component‐scaled approximate coupled‐cluster second‐order method (SCS‐CC2), which describes electronic states of predominately neutral excited (NE) and charge transfer (CT) character equally well. Our results show that the characters of the excited states change significantly with the intermolecular orientation and often represent significant mixtures of NE and CT characters. However, PECs and electronic structures of the investigated perylene derivatives are almost independent of the substitution patterns of the perylene core indicating that the observed differences in the optoelectronic properties mainly result from the geometrical structure of the dye aggregate. It also hints at the fact that optical properties can be computed from less‐substituted model compounds if a proper aggregate geometry is chosen. © 2012 Wiley Periodicals, Inc.
First‐principles calculations on thermodynamic properties of BaTiO3rhombohedral phase
Authors: Bandura Andrei V. , Evarestov Robert A.
Published: April 2012

The calculations based on the linear combination of atomic orbitals have been performed for the low‐temperature phase of BaTiO3crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange–correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO3rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first‐principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory. © 2012 Wiley Periodicals, Inc.
Simultaneous removal of TOC and TSS in swine wastewater using the partial nitritation process
Authors: De Prá Marina Celant , Kunz Airton , Bortoli Marcelo , Perondi Tiago , Chini Angélica
Published: April 2012

BACKGROUND: Considering biological nitrogen removal, the partial nitritation connected with the anaerobic ammonium oxidation (anammox) process is a promising alternative for nitrogen elimination at high loading rates. The objective of the present study was to evaluate the establishment and operation of a partial nitritation process in an airlift reactor with simultaneous removal of total organic carbon and suspended solids using swine wastewater.

RESULTS: The partial nitritation reactor was inoculated with a nitrifying sludge at 2.1 gTSS L−1 and fed with an UASB reactor effluent. High organic carbon loading rates, above 2 kgTOC m−3 d−1 have been shown to be potential inhibitors of the partial nitritation process due to competition between autotrophic and heterotrophic bacteria. In this study, the partial nitritation process was established using undiluted swine wastewater, with HRT of 24 h, 1.84 mgO2 L−1 (SD = 0.41) DO, loading rate of 1.14 gTOC L−1 d−1 and 0.91 gN‐NH3 L−1 d−1 for more than 100 consecutive days. At the same time, the system proved to be an effective tool in TOC and TSS removal, reaching 84.9% (SD = 9.3) and 83.1% (SD = 0.1), respectively.

CONCLUSION: This result enhances partial nitritation application as a technology for high load nitrogen converting, and allows the possibility of connection with anammox reactors. Copyright © 2012 Society of Chemical Industry
Estimation of the timing of carotid artery flow using peripheral pulse wave‐gated MRI
Authors: Fushimi Yasutaka , Okada Tomohisa , Yamamoto Akira , Kanagaki Mitsunori , Imai Hiroshi , Togashi Kaori
Published: April 2012

Purpose:

To investigate the relationship between peripheral pulse wave (PPW)‐gating and the carotid systolic pulse wave in a large clinical patient cohort, and to establish a process for correct estimation of delay time from PPW‐gating to foot (ie, beginning) or peak times of carotid systolic pulse waves.

Materials and Methods:

Subjects comprised 209 patients scanned using 3T magnetic resonance imaging (MRI) for PPW‐gated phase contrast images at the common carotid artery. Stepwise multiple regression analysis was conducted for the relationship between foot or peak times and the following factors after excluding correlated factors with coefficients ≥0.5: pulse rate (PR); systolic blood pressure; diastolic blood pressure; height; body weight; body mass index; Brinkman index; diabetes mellitus; hypertension; and hyperlipidemia.

Results:

PR showed significant correlation with foot (r = −0.86, P < 0.001) and peak (r = −0.87, P < 0.001) times. The following equations were derived: foot time (msec) = −8.55 × PR + 993.1 and peak time (msec) = −9.21 × PR + 1142.3. No other factors showed significant correlations.

Conclusion:

PR was the only factor showing significant relationships to foot and peak times of carotid artery flow. The derived equations will facilitate various kinds of noncontrast MR acquisition with simple PPW‐gating. J. Magn. Reson. Imaging 2012;36:454–458. © 2012 Wiley Periodicals, Inc.
Effects of Aspergillus spp. exogenous fibrolytic enzymes on in vitro fermentation of tropical forages
Authors: Facchini Fernanda DA , Reis Victor RA , Roth Anna Paula , Magalhães Karla A , Peixoto‐Nogueira Simone C , Casagrande Daniel R , Reis Ricardo A , Polizeli Maria de Lourdes TM
Published: April 2012

BACKGROUND: Cellulose and hemicellulose are quantitatively the most important structural carbohydrates present in ruminant diets. Rumen micro‐organisms produce enzymes that catalyse their hydrolysis, but the complex network formed by structural carbohydrates and lignin reduces their digestibility and restricts efficient utilisation of feeds by ruminants. This study aimed to produce two enzymatic extracts, apply them in ruminant diets to determine the best levels for ruminal digestibility and evaluate their effects on in vitro digestibility.

RESULTS: In experiment 1 a two‐stage in vitro technique was used to examine the effects of different enzymatic levels of Aspergillus japonicus and Aspergillus terricola on tropical forages. Enzyme addition had minor effects on corn silage at the highest enzymatic level. In experiment 2 an in vitro gas production (GP) technique was applied to determine apparent in vitro organic matter digestibility and metabolisable energy. The addition of enzymes in GP showed interesting results. Good data were obtained using sugar cane and Tifton‐85 hay supplemented with extracts of A. japonicus and A. terricola respectively.

CONCLUSION: Overall, the study suggests that addition of crude extracts containing exogenous fibrolytic enzymes to ruminant diets enhances the effective utilisation of ruminant feedstuffs such as forages. Copyright © 2012 Society of Chemical Industry
Development of an on‐line molecularly imprinted chemiluminescence sensor for determination of trace olaquindox in chick feeds
Authors: Xu Zhixiang , Song Jiaming , Li Liqing , Qiao Xuguang , Chen Haihua
Published: April 2012

BACKGROUND: Olaquindox, as one of the antimicrobial growth accelerants, is usually used in livestock production to improve feed efficiency. Due to health concerns over possible carcinogenic, mutagenic and photoallergenic effects of olaquindox on animals, the development of simple, rapid and sensitive analytical method for determination of olaquindox is crucial and necessary.

RESULTS: In this study, a surface molecularly imprinted polymer was prepared by a molecular imprinting technique in combination with a sol‐gel process using activated silica gel as a support material. This imprinted material exhibited with good recognition and selective ability, and fast adsorption‐desorption dynamics toward olaquindox. Using it as the recognition element, a new on‐line molecularly imprinted solid phase extraction coupled with chemiluminescence sensor for the determination of olaquindox was developed. The factors affecting preconcentration of the analytes and sensitivity of the method were all investigated. Under the optimal condition, the linear range of the calibration graph was between 2 × 10−8 and 1 × 10−6 g mL−1, and the detection limit of this method was 7 × 10−9 g mL−1. The blank chick feed samples spiked with olaquindox at 0.3, 0.9 and 1.5 µg g−1 levels were extracted and determined by this presented method with recoveries ranging from 87% to 94%. This method was validated by high‐performance liquid chromatography and the results correlated well with those obtained by both methods. Moreover, this method was quantitatively analysed with two contaminated chick feed samples.

CONCLUSION: This study will provide a sensitive and fast method for the monitoring of olaquindox residues in foods. Copyright © 2012 Society of Chemical Industry
Physically Crosslinked Nanocomposites from Silicate‐Crosslinked PEO: Mechanical Properties and Osteogenic Differentiation of Human Mesenchymal Stem Cells
Authors: Gaharwar Akhilesh K. , Kishore Vipuil , Rivera Christian , Bullock Whitney , Wu Chia‐Jung , Akkus Ozan , Schmidt Gudrun
Published: April 2012

The mechanical and biological properties of silicate‐crosslinked PEO nanocomposites are studied. A strong correlation is observed between silicate concentration and mechanical properties. In vitro cell culture studies reveal that an increase in silicate concentration enhances the attachment and proliferation of human mesenchymal stem cells significantly. An upregulation in the expression of osteocalcin on nanocomposites compared to the tissue culture polystyrene control is observed. Together, these results suggest that silicate‐based nanocomposites are bioactive and have the potential to be used in a range of biotechnological and biomedical applications such as injectable matrices, biomedical coatings, drug delivery, and regenerative medicine.

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Structure–Property Relationships of Water‐Soluble Ammonium–Ionene Copolymers
Authors: Tamami Mana , Salas‐de la Cruz David , Winey Karen I. , Long Timothy E.
Published: April 2012

Water‐soluble random copolymer ammonium ionenes with $\overline{M}_{\rm w}$ in the range of 17.4 to 20.8 kg mol−1 and various charge densities are synthesized from 1,12‐dibromododecane, N,N,N′,N′‐tetramethyl‐1,6‐hexanediamine, and 1,12‐bis(N,N‐dimethylamino)dodecane. Anion exchange of the bromine counterion forms ionenes with TFSI, TFO, and BF4 anions. The nature of the counteranion and charge density tailor the thermal and rheological properties of 12,6/12‐ionenes, respectively. X‐ray scattering reveals microphase separation with a correlation length of ≈7 nm for ionenes with 50 to 90% N,N,N′,N′‐tetramethyl‐1,6‐hexanediamine content. Ionene copolymers display polyelectrolyte behavior in methanol based on a predicted scaling relationship between specific viscosity (ηsp) and concentration.
Effect of Carbon Black Deactivation on the Mechanical and Electrical Properties of Elastomers
Authors: Geberth Eszter , Klüppel Manfred
Published: April 2012

The role of polymer/filler interactions on the mechanical and electrical properties of elastomer nanocomposites is analyzed using dielectric spectroscopy, cyclic stress/strain tests, and online dc‐conductivity measurements. Pristine and deactivated (graphitized) CBs are studied in different rubber matrices. Due to confinement effects, an interphase of strongly immobilized polymer is present between adjacent filler particles, representing stiff but flexible mechanical bonds of the filler network. Under deformation of the sample, these bonds bend and finally break. Cyclic stress/strain measurements are analyzed by fitting the data to a microstructure‐based material model that allows for the evaluation of microscopic parameters of the polymer and filler network.

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Abnormal response to cortical activation in early stages of Huntington disease
Authors: Mochel Fanny , N'Guyen Tra‐My , Deelchand Dinesh , Rinaldi Daisy , Valabregue Romain , Wary Claire , Carlier Pierre G. , Durr Alexandra , Henry Pierre‐Gilles
Published: April 2012

Background:

We wished to identify noninvasive in vivo biomarkers of brain energy deficit in Huntington disease.

Methods:

We studied 15 early affected patients (mean motor United Huntington Disease Rating Scale, 18 ± 9) and 15 age‐ and sex‐matched controls. We coupled 31phosphorus nuclear magnetic resonance spectroscopy with activation of the occipital cortex in order to measure the relative concentrations of adenosine triphosphate, phosphocreatine, and inorganic phosphate before, during, and after visual stimulation.

Results:

In controls, we observed an 11% increase in the inorganic phosphate/phosphocreatine ratio (P = .024) and a 13% increase in the inorganic phosphate/adenosine triphosphate ratio (P = .016) during brain activation, reflecting increased adenosine diphosphate concentrations. Subsequently, controls had a return to baseline levels during recovery (P = .012 and .022, respectively). In contrast, both ratios were unchanged in patients during and after visual stimulation.

Conclusions:

31Phosphorus nuclear magnetic resonance spectroscopy could provide functional biomarkers of brain energy deficit to monitor therapeutic efficacy in Huntington disease. © 2012 Movement Disorder Society
The existence, uniqueness, and regularity for an incompressible Newtonian flow with intrinsic degree of freedom
Authors: He Cheng , Zhou Daoguo
Published: April 2012

We consider the regularity and uniqueness of solution to the Cauchy problem of a mathematical model for an incompressible, homogeneous, Newtonian fluid, taking into account internal degree of freedom. We first show there exist uniquely a local strong solution. Then we show this solution can be extend to the whole interval [0,T] if the velocity u, or its gradient ∇ u, or the pressure p belongs to some function class, which are similar with that of incompressible Navier–Stokes equations. Our result shows that the solution is unique in these classes, and that velocity field plays a more prominent role in the existence theory of strong solution than the angular velocity field. Finally, if the L3 ∕ 2‐norm of the initial angular velocity vector and some homogeneous Besov norm of initial velocity field are small, then there exists uniquely a global strong solution. Copyright © 2012 John Wiley & Sons, Ltd.
Thermal Polymerization of Styrene, Part 1 – Bulk Polymerization
Authors: Katzer Johannes , Pauer Werner , Moritz Hans‐Ulrich
Published: April 2012

The thermal bulk polymerization of styrene is critically reviewed. There is still no generally accepted kinetic model for the thermal radical formation process, but ideal second‐ or third‐order models are widely used for modeling bulk systems. Since initiation and chain transfer reactions cannot be treated independently from one another as long as the same species is considered to be involved, it is concluded that non‐ideal kinetics, possibly in form of a (micro‐)viscosity dependency of the Mayo mechanism, are likely to be present. A mathematical model is presented that keeps the predictive capabilities of the Hui‐Hamielec model, but allows facile implementation of reaction specific modifications. Part 2 of this paper will focus on the effect of compartmentalization on the thermal polymerization of styrene.

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A high‐order accurate particle‐in‐cell method
Authors: Edwards Essex , Bridson Robert
Published: April 2012

We propose the use of high‐order weighted essentially non‐oscillatory interpolation and moving‐least‐squares approximation schemes alongside high‐order time integration to enable high‐order accurate particle‐in‐cell methods. The key insight is to view the unstructured set of particles as the underlying representation of the continuous fields; the grid used to evaluate integro–differential coupling terms is purely auxiliary. We also include a novel regularization term to avoid the accumulation of noise in the particle samples without harming the convergence rate. We include numerical examples for several model problems: advection–diffusion, shallow water, and incompressible Navier–Stokes in vorticity formulation. The implementation demonstrates fourth‐order convergence, shows very low numerical dissipation, and is competitive with high‐order Eulerian schemes. Copyright © 2012 John Wiley & Sons, Ltd.