bluuebunny/crossref_metadata_2025 huggingface dataset:
Phenolic Compounds from Selaginella moellendorfii
Authors: Wu Bin , Wang Jia
Published: September 2011

Chemical investigation of the leaves and roots of Selaginella moellendorfii Hieron has resulted in the isolation and characterization of two new flavone glucosides, 7‐O‐(β‐glucopyranosyl(1→2)‐[β‐glucopyranosyl(1→6)]‐β‐glucopyranosyl)flavone‐3′,4′,5,7‐tetraol (1) and 7‐O‐(β‐glucopyranosyl(1→2)‐[β‐glucopyranosyl(1→6)]‐β‐glucopyranosyl)flavone‐4′,5,7‐triol (2), two new biflavonoids, 2,3‐dihydroflavone‐5,7,4′‐triol‐(3′→8″)‐flavone‐5″,6″,7″,4′′′‐tetraol (3) and 6‐methylflavone‐5,7,4′‐triol‐(3′→O→4′′′)‐6″‐methylflavone‐5″,7″‐diol (4), two new lignans, (7′E)‐3,5,3′,5′‐tetramethoxy‐8 : 4′‐oxyneolign‐7′‐ene‐4,9,9′‐triol (5) and 3,3′‐dimethoxylign‐8′‐ene‐4,4′,9‐triol (6), together with two known monolignans, four known lignans, and four known biflavonoids. Their structures were established by spectroscopic means and by comparison with literature values.
Model‐Based Optimization of Urea Dosage for SCR Catalysts
Authors: Hauptmann Wulf , Schuler Anke , Gieshoff Jürgen , Votsmeier Martin
Published: September 2011

Eine neue Methode zur modellbasierten Optimierung der zeitabhängigen Harnstoffdosierung für SCR‐Katalysatoren (Selective Catalytic Reduction) wird präsentiert. Es werden Dosierprofile für zwei verschiedene Katalysatoren (Fe‐ und Cu‐Zeolith) berechnet. Dabei zeigt sich, dass die relative Leistungsfähigkeit der beiden Katalysatoren vom gewählten Dosierprofil abhängt. Dies bedeutet, dass ein aussagekräftiger Vergleich zwischen verschiedenen Katalysatoren nur möglich ist, wenn jeder Katalysator mit einer individuell optimierten Harnstoffdosierung getestet wird.
Simulation of the Kinetics from Isotopic Exchange Experiments on Mo/V/W‐Mixed Oxide Catalysts for the Oxidation of Acrolein
Authors: Drochner Alfons , Kampe Philip , Blickhan Nina , Jekewitz Tim , Vogel Herbert
Published: September 2011

Mittels der Isotopenaustauschmethode SSITKA (steady‐state isotopic‐transient kinetic analysis) ergaben sich Rückschlüsse zum Mechanismus der Partialoxidation von Acrolein zu Acrylsäure an Mo/V/W‐Mischoxidkatalysatoren. Der Isotopenaustausch erfolgte mit den beiden Sauerstoffisotopen 16O2 und 18O2. Dabei findet am Katalysator ein Austausch des Carbonylsauerstoffs im Acrolein mit Festkörpersauerstoff statt. Zusätzlich wird die Kinetik der unterschiedlichen Isotopologenspezies durch eine Austauschreaktion von Sauerstoff zwischen belegten und unbelegten Zentren an der Oberfläche und in der Volumenphase des Katalysators signifikant beeinflusst. Gestützt durch einen erweiterten Modellvorschlag zum Mechanismus konnten über Simulationen die experimentell gewonnenen Isotopologenkinetiken verifiziert werden.
ecoinvent – Consistent, Transparent and Quality‐Ensured Background Database for Life Cycle Assessment & Co
Authors: Hischier Roland
Published: September 2011

Die Ökobilanz ist jenes produktbezogene Analysetool zur Beurteilung der ökologischen Nachhaltigkeit, das in den letzten Jahren eine sehr starke Verbreitung gefunden hat. Gründe dafür sind u. a. die immer umfangreicheren Hintergrunddatenbanken, welche für dieses Instrument zur Verfügung stehen. In diesem Beitrag wird die aktuell wohl umfangreichste und transparenteste dieser Datenbanken – die in der Schweiz entwickelte Datenbank ecoinvent – im Detail vorgestellt; und ihre Anwendbarkeit für die chemische Industrie kurz skizziert.
A continuum description of the damage process in the arterial wall of abdominal aortic aneurysms
Authors: Marini Giacomo , Maier Andreas , Reeps Christian , Eckstein Hans‐Henning , Wall Wolfgang A. , Gee Michael W.
Published: September 2011

In the present work, we develop a three‐dimensional isotropic finite‐strain damage model for abdominal aortic aneurysm (AAA) wall that considers both the characteristic softening of the material caused by damage and the spatial variation of the material properties. A strain energy function is formulated that accounts for a hyperelastic, slightly compressible, isotropic material behavior during the elastic phase, whereas the damage process only contributes to the material response when the elastic limit of the AAA wall is exceeded. Material and damage parameters are obtained by fitting the strain energy function to the experimental data obtained by uniaxial tensile tests of freshly harvested AAA wall samples. The damage model extends the validity of the material law to a strain range of up to 50%. Purely elastic material laws for AAA wall are only valid for a strain range of up to 17%. In a series of finite element simulations of patient‐specific AAAs, serving as numerical examples, we investigate the applicability of the damage model. The use of the damage model does not yield a more distinct identification of rupture‐prone AAAs than other computational‐based risk indices. However, the benefit of the finite‐strain damage model is the potential capability to trigger growth and remodeling processes in mechanobiological models. Copyright © 2011 John Wiley & Sons, Ltd.
Structural Studies and Cytotoxicity of Trimethyl(ferrocenylmethyl)ammonium Iodide Encapsulated in β‐Cyclodextrin
Authors: Bruno Sofia M. , Fernandes José A. , Marques Joana , Neto Sara C. , Ribeiro‐Claro Paulo J. , Pillinger Martyn , Paz Filipe A. Almeida , Marques Maria Paula M. , Braga Susana S. , Gonçalves Isabel S.
Published: September 2011

Inclusion complexes that comprise β‐cyclodextrin (β‐CD) and trimethyl(ferrocenylmethyl)ammonium iodide (1) have been prepared by codissolution of the host and guest in ethanol/water, accompanied by either conventional heating at 40 °C for 26 h (to give 2) or microwave‐assisted heating for 30 min (to give 3). Solids were isolated and characterized by elemental and thermogravimetric analyses, powder X‐ray diffraction (XRD), and IR, Raman, and 13C{1H} CP/MAS NMR spectroscopy. Powder XRD indicated the presence of microcrystalline inclusion compounds with supramolecular structures that comprise β‐CD head‐to‐head dimers arranged into infinite channels. A small crop of single crystals of the inclusion compound 2 were obtained and analyzed by XRD. Despite diffraction being very poor above a resolution of around 1 Å, the data could be indexed to the space group P1 (in agreement with powder XRD) and a reasonable structural model could be achieved when the asymmetric unit was composed of two directly located β‐CD hosts, 1.4 iron atoms, and a small fraction of iodide anions. By using these data as a starting point, DFT calculations were carried out and led to a model of the crystal structure that comprised 2:1 (host/guest) and 2:2 adducts. The cytotoxic and antiproliferative activities of 1 and 2 were tested against the breast adenocarcinoma MDA‐MB‐231 and osteosarcoma MG‐63 cell lines. Results indicate that both 1 and 2 are cytotoxic against the MDA‐MB‐231 line but exhibit negligible activity on the MG‐63 line.
Notably Enhanced Reactivity of the Fulleroid anti‐Bredt Double Bond in Diels–Alder Reactions
Authors: Ikuma Naohiko , Susami Yasunori , Oshima Takumi
Published: September 2011

A kinetic study of Diels–Alder (DA) reactions of some fullerene dienophiles, i.e. C60, [R1, R2]‐substituted fulleroids 1 (a: [H, H], b: [H, CN], c: [H, CO2Et]; d: [H, Ph], e: [Ph, Ph]) and [H, H]‐substituted methanofullerene (2), with various dienes [cyclopentadiene (3a), 9‐methylanthracene (3b), 1,3‐cyclohexadiene (3c), 2,3‐dimethylbutadiene (3d) and 2‐methylbutadiene (3e)] has been carried out in toluene at 30 °C. Notably, the relative rate ratio k/k0 for each dienophile (vs. C60) was remarkably dependent on the diene used; the less hindered H/CN fulleroids 1a and 1b became 25–104 times more reactive than C60 with conformationally flexible dienes such as 3d and 3e. These fulleroids, however, showed similar or rather diminished reactivity with rigid 3a and 3b. In contrast, slightly hindered 1c exhibited a three to seven times reduced rate of reaction for 3d–e, and more hindered 1d–e and the 58‐π‐conjugated 2 displayed reduced reactivity with almost all the dienes. Based on product analysis, the enhanced reactivity was ascribed to the exclusive addition at the highly strained bridgehead double bond of the transannular [5,6] open ring orifice. It was concluded that the twisted anti‐Bredt double bond can perform a topologically suitable [π2s + π4s] orbital interaction with the less congested, labile dienes. Such an orbital interaction is inhibited for both the congested fulleroids and the rigid dienes, which displayed alternative addition at a less twisted double bond.
Bay Region Borylation of Perylene Bisimides
Authors: Dey Somnath , Efimov Alexander , Lemmetyinen Helge
Published: September 2011

Novel bispinacolborane‐N,N′‐bis(octyl)‐3,4,9,10‐perylenetetracarboxylic acid bisimide (PBI) was synthesized in high yield. The title compound is a key intermediate in the preparation of PBI aryl derivatives through Suzuki cross‐coupling by using a large variety of easily accessible aryl halides. The benign effect of a nonpolar solvent, mild base, and high reaction temperature on the borylation reaction was studied, and the reaction conditions were optimized accordingly. To demonstrate the potential and flexibility of the proposed building block, two corresponding bisarylperylene bisimides were prepared in high yields.
Ultra Sensitive Quantification of Thiourea at Nanomolar Level by Catalytic‐Kinetic Differential Pulse Voltammetry
Authors: Abbasi S. , Khodarahmiyan K. , Farmany A.
Published: September 2011

A new simple and highly selective and sensitive catalytic differential pulse voltammetry procedure for the determination of thiourea at nanomolar level is reported. Thiourea has a catalytic effect on the oxidation of Janus green by iodate in the hydrochloric acid medium. The potential was scanned in the negative direction and the differential pulse voltammograms were recorded. The variations of the peak current with hydrochloric acid concentration, oxidant, Janus green, pulse amplitude, pulse time and scan rate were optimized. Under the optimized conditions, the relationship between the peak current and concentration of thiourea was obtained. It is shown that the calibration curve is linear in the range of 0.01–6.00 µg/mL. The detection limit of the method was 0.005 µg/mL. The relative standard deviation for 6 replicate determinations of 0.01, 0.50 and 2.00 µg/mL is equal to 2.25%, 1.52% and 1.03%, respectively. The method was applied to the determination of thiourea in fruit juices with satisfactory results.
Electrochemical Sensor for Ultrasensitive Determination of Doxorubicin and Methotrexate Based on Cyclodextrin‐Graphene Hybrid Nanosheets
Authors: Guo Yujing , Chen Yihong , Zhao Qiang , Shuang Shaomin , Dong Chuan
Published: September 2011

In this work, an electrochemical sensor based on a cyclodextrin‐graphene hybrid nanosheets modified glassy carbon electrode (CD‐GNs/GCE) was proposed for the ultrasensitive determination of doxorubicin and methotrexate. The peak currents of doxorubicin and methotrexate on the CD‐GNs/GCE increased 26.5 and 23.7 fold, respectively, compared to the results obtained on the bare GCE. Under optimized conditions, the linear response ranges for doxorubicin and methotrexate are 10 nM–0.2 µM and 0.1 µM–1.0 µM, with detection limits of 0.1 nM and 20 nM, respectively. The sensor showed the advantages of simple preparation, low cost, high sensitivity, good stability and reproducibility. These properties make the prepared sensor a promising tool for the determination of trace amounts of doxorubicin and methotrexate in biological, clinical and pharmaceutical fields.
Amperometric Immunosensor for Chagas’ Disease Using Gold CD‐R Transducer
Authors: Vinicius Foguel Marcos , Pilon dos Santos Glauco , Aparecido Pupim Ferreira Antonio , Yamanaka Hideko , Vicente Benedetti Assis
Published: September 2011

Chagas’ disease has been spread mainly through blood transfusion or blood components, therefore the development of a device for neglected diseases with high specificity and sensitivity is important to public health. This work describes the development of an amperometric immunosensor for determination of Chagas’ disease through a gold‐based electrode obtained from a recordable compact disc modified with 4‐(methylmercapto)benzaldehyde for the immobilization of Tc85 protein of the Trypanosoma cruzi. The immunoassays were carried out using positive and negative sera from Chagas’disease patients and immunoglobulin conjugated with peroxidase enzyme. The immunosensor presented −0.949 µA as cut‐off value and was applied in sera samples.
Strategies for managing and leading an academic staff in multiple countries
Authors: Hughes Rebecca
Published: September 2011

Faculty are a critical component to the success of the academic branch campus. In an environment where academic quality is constantly in question, the management and leadership of the academic staff are important, particularly when that staff is spread across multiple geographic locations.
Selected resources and bibliography
Authors:   Cross‐Border Education Research Team (C‐BERT)
Published: September 2011

This chapter provides an annotated bibliography of resources pertaining to IBCs.
Godavarin K: a New Limonoid with an Oxygen Bridge between C(1) and C(29) from the Godavari Mangrove Xylocarpus moluccensis
Authors: Li Jun , Li Min‐Yi , Satyanandamurty Tirumani , Wu Jun
Published: September 2011

Godavarin K (1), a new limonoid with an oxygen bridge between C(1) and C(29), was obtained from seeds of an Indian mangrove, Xylocarpus moluccensis, together with a known tetranortriterpene, 6‐de(acetyloxy)‐7‐deacetylchisocheton compound E (=(5α,7α,13α,17α)‐7‐hydroxy‐4,4,8‐trimethyl‐3‐oxocarda‐1,14‐dienolide; 2). The structure of godavarin K was established on the basis of spectroscopic data. In addition, the confusion of 1H‐ and 13C‐NMR data for compound 2 in previous literature was clarified.
A Simple One‐Pot Synthesis of N‐Alkyl‐2,5‐diaryl‐1,3‐dioxol‐4‐amines
Authors: Bayat Mohammad , Nasri Shima
Published: September 2011

An efficient procedure for the synthesis of N‐alkyl‐2,5‐diaryl‐1,3‐dioxol‐4‐amines 3 via a one‐pot reaction of aromatic aldehydes 2 and alkyl isocyanides 1 at room temperature in good yields is described (Scheme 1, Table).
CuBr/FeCl3 Catalysis: a Novel and Efficient Method for the Preparation of New Aryl (Iminomethyl)propargyl Ether Derivatives via CH Activation of Aryl Propargyl Ethers
Authors: Kumar Gautham Santhosh , Kurumurthy Chavva , Rao Pillalamarri Sambasiva , Veeraswamy Banda , Rao Pamulaparthi Shanthan , Narsaiah Banda
Published: September 2011

CuBr/FeCl3 Catalysis as a novel and efficient method has been developed for the preparation of new aryl propargyl imine ether derivatives via CH activation of aryl propargyl ethers, followed by reaction with imines generated from aldehydes and amines.
Two New Cytotoxic Alkaloids from Mappianthus iodoidesHand.‐Mazz.
Authors: Xiao Xi‐Bin , Lin Yue‐Xing , Xu Geng‐Bo , Gong Xu‐Bo , Gu Ying , Tong Jie‐Feng , Yang Jing
Published: September 2011

Two new alkaloids, mappine A (1) and mapposidic acid (2), together with eleven known compounds, were isolated from the stems of Mappianthus iodoides Hand.‐Mazz. Their structures were elucidated by means of spectroscopic and mass‐spectrometric analyses, particularly 1D‐ and 2D‐NMR spectroscopy. The cytotoxic activities of the two new alkaloids were also evaluated.
The utility of serum CA‐125 in predicting extra‐uterine disease in apparent early‐stage endometrial cancer
Authors: Nicklin James , Janda Monika , Gebski Val , Jobling Thomas , Land Russell , Manolitsas Tom , McCartney Anthony , Nascimento Marcelo , Perrin Lewis , Baker Jannah F. , Obermair Andreas ,   for the LACE Trial Investigators
Published: September 2011

Surgical staging in early‐stage uterine cancer is controversial. Preoperative serum CA‐125 may be of clinical value in predicting the presence of extra‐uterine disease in patients with apparent early‐stage endometrial cancer. Between October 6, 2005, and June 17, 2010, 760 patients were enrolled in an international, multicentre, prospective randomized trial (LACE) comparing laparotomy with laparoscopy in the management of endometrial cancer apparently confined to the uterus. Of these, 657 patients with endometrial adenocarcinoma had a preoperative serum CA‐125 value recorded. Multiple cross‐validation analysis was undertaken to correlate preoperative serum CA‐125 with stage of disease (Stage I vs. Stage II+) after surgery. Patients' median preoperative serum CA‐125 was 14 U/ml. A cutoff point of 30 U/ml was associated with the smallest misclassification error, and using this cutoff, 98 patients (14.9%) had elevated CA‐125 levels. Of those, 36 (36.7%) had evidence of extra‐uterine disease. Of the 116 patients (17.7%) with evidence of extra‐uterine disease, 31.0% had an elevated CA‐125 level. On univariate and multivariable logistic regression analysis, only preoperative CA‐125 level, but no other preoperative clinical characteristics were found to be associated with extra‐uterine spread of disease. Utilizing a cutoff point of 30 U/ml achieved a sensitivity, specificity, positive predictive value and negative predictive value of 31.0, 88.5, 36.7 and 85.7%, respectively. Elevated CA‐125 above 30 U/ml in patients with apparent early‐stage disease is a risk factor for the presence of extra‐uterine disease and may assist clinicians in the management of patients with clinical Stage I endometrial cancer.
Clinical SERS: are we there yet?
Authors: Kho Kiang Wei , Fu Chit Yaw , Dinish U. S. , Olivo Malini
Published: September 2011

Surface Enhanced Raman Spectroscopy or SERS has witnessed many successes over the past 3 decades, owing particularly to its simplicity of use as well as its highly‐multiplexing capability. This article provides an overview of SERS and its applicability in the field of bio‐medicine. We will preview recent developments in SERS substrate designs, and the various sensing technologies that are based on the SERS phenomenon. An overview of the clinical applications of SERS is also included. Finally, we provide an opinion on the future trends of this unique spectroscopic technique. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Theoretical study on the gas‐phase reaction mechanism between palladium monoxide and methane
Authors: Yang Hua‐Qing , Hu Chang‐Wei , Gao Chao , Yang Meng‐Yao , Li Fang‐Ming , Li Cai‐Qin , Li Xiang‐Yuan
Published: September 2011

The gas‐phase reaction mechanism between palladium monoxide and methane has been theoretically investigated on the singlet and triplet state potential energy surfaces (PESs) at the CCSD(T)/AVTZ//B3LYP/6‐311+G(2d, 2p), SDD level. The major reaction channel leads to the products PdCH2 + H2O, whereas the minor channel results in the products Pd + CH3OH, CH2OPd + H2, and PdOH + CH3. The minimum energy reaction pathway for the formation of main products (PdCH2 + H2O), involving one spin inversion, prefers to start at the triplet state PES and afterward proceed along the singlet state PES, where both CH3PdOH and CH3Pd(O)H are the critical intermediates. Furthermore, the rate‐determining step is RS‐CH3PdOH → RS‐2‐TS1cb → RS‐CH2Pd(H)OH with the rate constant of k = 1.48 × 1012 exp(−93,930/RT). For the first CH bond cleavage, both the activation strain ΔE≠strain and the stabilizing interaction ΔE≠int affect the activation energy ΔE≠, with ΔE≠int in favor of the direct oxidative insertion. On the other hand, in the PdCH2 + H2O reaction, the main products are Pd + CH3OH, and CH3PdOH is the energetically preferred intermediate. In the CH2OPd + H2 reaction, the main products are Pd + CH3OH with the energetically preferred intermediate H2PdOCH2. In the Pd + CH3OH reaction, the main products are CH2OPd + H2, and H2PdOCH2 is the energetically predominant intermediate. The intermediates, PdCH2, H2PdCO, and t‐HPdCHO are energetically preferred in the PdC + H2, PdCO + H2, and H2Pd + CO reactions, respectively. Besides, PdO toward methane activation exhibits higher reaction efficiency than the atom Pd and its first‐row congener NiO. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Retrospective analysis of 55,769 HbA1c EQA results obtained from professional laboratories and medical offices participating in surveys organized by two European EQA centers over a nine‐year period
Authors: Morandi Pierre‐Alain , Deom André , Kesseler Dagmar , Cohen Richard
Published: September 2011

External Quality Assessment (EQA) is an essential tool for laboratories to monitor the performances of their analyses. It also allows a comparison of methods and types of laboratories (professional laboratories vs. medical offices). We, therefore, compared 55,769 HbA1c EQA results obtained between 1999 and 2008 by laboratories participating in EQA schemes organized by two European centers, Switzerland (center 1) and France (center 2). We used simple, nonparametrical statistics suited to EQA results to calculate the yearly and global precision performances. All the results, including the outliers, were included in the calculations. The best global precision performances were obtained by professional laboratories and medical offices using DCA POCT devices, followed byprofessional laboratories with the Integra, Hitachi, Cobas Mira, and HPLC groups of devices, and finally by both types of laboratories with the NycoCard POCT devices. When considering yearly precision performances, an overall improvement over time was observed for almost all diagnostic devices of center 1, whereas the trend was less clear for center 2. The HbA1c EQA results collected and analyzed over a 9‐year period showed that the DCA POCT devices used either by professional laboratories or medical offices had better reproducibility than laboratory devices (other than POCT) and that a general improvement of yearly precision performances was observed, especially when frequent EQA schemes were organized. J. Clin. Lab. Anal. 25:337–343, 2011. © 2011 Wiley‐Liss, Inc.
Evaluation of a novel fusion protein antigen for rapid serodiagnosis of tuberculosis
Authors: Cheng Zhe , Zhao Jun‐Wei , Sun Zhan‐Qiang , Song Yan‐Zheng , Sun Qing‐Wen , Zhang Xiang‐Yan , Zhang Xue‐Lian , Wang Hong‐Hai , Guo Xiao‐Kui , Liu Yu‐Feng , Zhang Shu‐Lin
Published: September 2011

The detection of Mycobacterium tuberculosis‐specific antibodies in human sera has been a rapid and important diagnostic aid for tuberculosis (TB) control and prevention. However, any single antigen is not enough to be used to cover the antibody profiles of all TB patients. In this study, a novel fusion protein was constructed using gene splicing by overlap extension (SOEing), and then the antibody level against it in 171 TB patients and 86 controls was evaluated by enzyme‐linked immunosorbent assay. Compared with the three individual antigen (16 kDa: sensitivity 19.9%, specificity 96.5%; MPT64: sensitivity 75.4%, specificity34.9%; 38 kDa: sensitivity 33.3%, specificity 83.7%), the fusion protein antigen (sensitivity 42.1%, specificity 89.5%) gave the best diagnostic performance with the largest receiver operating characteristic curve area 0.656 (95% confidence interval [CI], 0.590–0.721; P<0.01). These results suggested that the novel fusion protein antigen successfully constructed by gene SOEing provided the improved diagnostic performance for TB, and other mycobacterial multiepitope fusion proteins may also be worthy of investigation for further enhancing the detection sensitivity. J. Clin. Lab. Anal. 25:344–349, 2011. © 2011 Wiley‐Liss, Inc.
Optimization of a two‐step permeabilization fluorescence in situ hybridization (FISH) assay for the detection of Staphylococcus aureus
Authors: Lawson Thomas S. , Connally Russell E. , Vemulpad Subramanyam , Piper James A.
Published: September 2011

Background: Aspects of the fluorescence in situ hybridization (FISH) method for the detection of clinically important bacteria, such as Staphylococcus aureus, Staphylococcus epidermidis, and Escherichia coli, were investigated for optimization. Methods: Various approaches to optimizing the FISH procedure were taken and different methods were compared. To save time, hybridization and washing buffers were prepared beforehand and stored at −20°C and mixed to their final formamide and NaCl concentrations just before use. The use of 50‐ml tubes for hybridizationincubation reduced drying out, reagent wastage, and reaction times. Results: A two‐step permeabilization FISH assay was developed that used phosphate‐buffered saline as a buffer for lysostaphin. It could detect bacteria with DNA probes conjugated to fluorophores with a higher signal intensity and the less expensive biotinylated DNA probes with minimal cell lysis in 1 hr. Conclusions: The two‐step assay might be used when the FISH signal is weak, bacterial numbers are low or if there is a need to use other reporter molecules. J. Clin. Lab. Anal. 25:359–365, 2011. © 2011 Wiley‐Liss, Inc.
Study of correlation of nitrite levels with malonaldehyde and the prognosis of patients with sickle cell disease on hydroxyurea, Ceará—BRAZIL
Authors: Gonçalves Romélia Pinheiro , Elias Darcielle Bruna Dias , Magalhães Hemerson Iury Ferreira , de Souza Jacqueline Holanda
Published: September 2011

Hydroxyurea (HU) is the only drug approved for the induction of fetal hemoglobin. Besides this benefit, there are others such as the reduction of leukocyte and generation of nitric oxide (NO). Sickle cell anemia (SCA) is characterized by chronic hemolytic anemia and vaso‐occlusive phenomena. The aim of this study was to evaluate the correlation of parameters MDA and NO2 with the prognosis of patients with SCA as outpatients at Hospital Universitário Walter Cantídeo. In all, 65 patients with SCA—51 without the use of HU (group I) and 14 chronically treated with HU (group II)—were recruited. Nitrite and malonaldehyde were determined by biochemical methods. We found that in group II therewas a significant difference of serum MDA with clinical variables: two or more transfusions during the year (P<0.0469), the presence of malleolar ulcers (P<0.0400), and the occurrence of vaso‐occlusive episodes (P<0.0031), and Group I with the occurrence of three or more vaso‐occlusive episodes (P<0.0051). Correlating the malonaldehyde with clinical variables in groups I and II, we observed a statistically significant relationship with two or more transfusions during the year and the presence of malleolar ulcer. Our results demonstrate that MDA levels can be used as parameter for prognosis in SCA. J. Clin. Lab. Anal. 25:369–373, 2011. © 2011 Wiley‐Liss, Inc.
Gender segregation in gene expression and vulnerability to oxidative stress induced injury in ventral mesencephalic cultures of dopamine neurons
Authors: Tao Qingqing , Fan Xiaolan , Li Ting , Tang Yu , Yang Dehua , Le Weidong
Published: September 2011

Parkinson's disease (PD) is a progressive neurodegenerative disorder characterized by loss of dopamine (DA) neurons in the substantia nigra pars compacta (SNC). Most epidemiologic studies have demonstrated that PD has a higher prevalence in males than in females. Both hormones and genetic factors have been considered to be contributors to this phenomenon. In the present study, we used primary cultures of ventral mesencephalic (VM) neurons from E13.5 Balb/C mice to investigate whether there were any gender differences in gene expression and cell sensitivity to oxidative stress in sex segregated cultures. We also investigated the role of SRY, the sex‐determining region on the Y chromosome, and the female hormone estrogen in the gender dimorphism. We measured the expression levels of genes that previously were thought to be related to PD or DA neuron development and functions by real‐time PCR, and found six of them, ATP13A2, ERβ, MAO‐A, D2, DAT, and Pitx3, showing significantly differential expression between males and females in the normal physiological state or under stress conditions. Furthermore, we demonstrated that male VM neurons are more vulnerable than female neurons to rotenone‐induced cytotoxicity and that 17β‐estrogen has a moderate protective effect in both male and female VM neurons. Moreover, we document that SRY can upregulate monoamine oxidase A and downregulate estrogen receptor‐β, and SRY‐overexpressing N2A cells enhance the resistance to oxidative stress‐induced cell injury. Our results suggest that gender indeed influences several PD‐related gene expressions in VM neurons, and SRY and estrogen are involved in the different responses to oxidative stress in culture. © 2011 Wiley Periodicals, Inc.
Neuron–glia interactions in glutamatergic neurotransmission: Roles of oxidative and glycolytic adenosine triphosphate as energy source
Authors: Schousboe A. , Sickmann H.M. , Bak L.K. , Schousboe I. , Jajo F.S. , Faek S.A.A. , Waagepetersen H.S.
Published: September 2011

Glutamatergic neurotransmission accounts for a considerable part of energy consumption related to signaling in the brain. Chemical energy is provided by adenosine triphosphate (ATP) formed in glycolysis and tricarboxylic acid (TCA) cycle combined with oxidative phosphorylation. It is not clear whether ATP generated in these pathways is equivalent in relation to fueling of the energy‐requiring processes, i.e., vesicle filling, transport, and enzymatic processing in the glutamatergic tripartite synapse (the astrocyte and pre‐ and postsynapse). The role of astrocytic glycogenolysis in maintaining theses processes also has not been fully elucidated. Cultured astrocytes and neurons were utilized to monitor these processes related to glutamatergic neurotransmission. Inhibitors of glycolysis and TCA cycle in combination with pathway‐selective substrates were used to study glutamate uptake and release monitored with D‐aspartate. Western blotting of glyceraldehyde‐3‐P dehydrogenase (GAPDH) and phosphoglycerate kinase (PGK) was performed to determine whether these enzymes are associated with the cell membrane. We show that ATP formed in glycolysis is superior to that generated by oxidative phosphorylation in providing energy for glutamate uptake both in astrocytes and in neurons. The neuronal vesicular glutamate release was less dependent on glycolytic ATP. Dependence of glutamate uptake on glycolytic ATP may be at least partially explained by a close association in the membrane of GAPDH and PGK and the glutamate transporters. It may be suggested that these enzymes form a complex with the transporters and the Na+/K+‐ATPase, the latter providing the sodium gradient required for the transport process. © 2011 Wiley‐Liss, Inc.
In‐capillary non‐covalent labeling and determination of tomato systemin with quantum dots in capillary electrophoresis with laser‐induced fluorescence detection
Authors: Bai Yu , Du Fuyou , Yang Youyou , Bai Yu , Liu Huwei
Published: September 2011

Quantum dots (QDs), with their superior size‐dependent fluorescence properties, have been employed as non‐covalent fluorescent labels for the determination of tomato systemin (TomSys) by capillary electrophoresis with laser‐induced fluorescence (CE‐LIF) detection. The optimum conditions of in‐capillary labeling and CE separation were investigated in detail, and complete separation of QDs‐labeled TomSys from free QDs labels was achieved. Satisfactory results were obtained in terms of linearity (R2=0.998), sensitivity (limit of detection, 66 fmol) and repeatability (run‐to‐run RSDs of migration time and peak area, 0.9 and 4.6%, respectively; day‐to‐day RSDs of migration time and peak area, 3.1 and 11.9%, respectively). The established CE‐LIF method was later applied in the detection of TomSys spiked in the sample of tomato leaves, which showed the applicability of the proposed method in the analysis of the target plant peptide hormone in the complex matrix.
Preparation of Microporous Melamine‐based Polymer Networks in an Anhydrous High‐Temperature Miniemulsion
Authors: Schwab Matthias Georg , Crespy Daniel , Feng Xinliang , Landfester Katharina , Müllen Klaus
Published: September 2011

We report the first example of a successful preparation of a microporous organic polymer within the droplet phase of an inverse non‐aqueous miniemulsion. Stable nanoparticles with enhanced specific surface area could be obtained despite the harsh conditions regarding reaction temperature (180 °C) and time (72 h) needed for building melamine‐based Schiff base networks. Our new flexible method can in principle be applied to other water‐sensitive protocols suitable for the bulk synthesis of MOPs that are based on Friedel‐Crafts, Sonogashira‐Hagihara or Yamamoto chemistry.
Peripheral neuropathy in HIV patients: Treatment by decompression of peripheral nerves
Authors: Wolfort Sean F. , Dellon A. Lee
Published: September 2011

Peripheral neuropathy is the most common nerve disorder in human immunodeficiency virus (HIV) patients. Distal symmetrical sensory polyneuropathy (DSP) affects roughly one third of HIV patients. With the introduction of antiretrovirals, more patients are surviving longer, and chronic complications are surfacing. Three consecutive patients with at least a 5‐year history of HIV presented during the period from 2007 to 2009. All three patients were on antiretrovirals and had no other comorbid conditions such as spinal pathology or diabetes. All patients had symptoms of pain, numbness, and weakness. Quantitative sensory testing and/or electromyography/nerve conduction testing (EMG/NCT) were performed preoperatively and correlated with the presence of Tinel signs. Targeted nerve releases were performed in four extremities, for a total of 18 nerves. All three patients had symptomatic improvement at 1 year with a visual analog scale (VAS) reduction in pain by at least five points. Quantitative sensory testing showed improvement, as did two EMG/NCTs obtained postoperatively. This showed improvement in conduction velocity at the fibular tunnel and posterior tibial nerve at the tarsal tunnel. This is the first report of nerve decompressions in the lower and upper extremity of HIV patients in the literature outside of the median nerve in the carpal tunnel. © 2011 Wiley‐Liss, Inc. Microsurgery, 2012.
17O NMR studies of substituted 1,3,4‐oxadiazoles
Authors: Gierczyk Błażej , Zalas Maciej , Kaźmierczak Marcin , Grajewski Jakub , Pankiewicz Radosław , Wyrzykiewicz Bożena
Published: September 2011

Three series of substituted 1,3,4‐oxadiazoles were studied by 17O NMR spectroscopy. Chemical shifts values were correlated with empirical Hammett parameters as well as calculated bond lengths and chemical shielding values. Copyright © 2011 John Wiley & Sons, Ltd.
Use of Computed Tomography and Three‐Dimensional Virtual Reconstruction for the Examination of a 16th Century Mummified Dog from a North German Peat Bog
Authors: Gill‐Frerking H. , Rosendahl W.
Published: September 2011

The corpse of a well‐preserved dog was recovered from a peat bog in the region of Burlage, Germany, in 1953. The dog, which dates to the 16th century, retained extensive soft tissue and fur on the postcranial body, although the head is skeletonised. Computed tomography was used to determine the extent of the preservation of the soft tissue, to determine sex and age and to attempt to identify trauma, pathology and potential cause of death. The analysis of the CT data indicated that the dog was an immature or adolescent male. Substantial soft tissue was preserved, including some internal organs. The entire skeleton was present, with the exception of the mandible and parts of the paws; all of the bones were flattened and some were distorted because of demineralisation in the peat. Partial disarticulation of the vertebral column was postmortem, although there was no further evidence of trauma or pathology on the skeleton or soft tissue. The cause of death could not be conclusively determined. To the knowledge of the authors, this dog represents the only known example of a complete historical nonhuman bog body with preserved soft tissue. Copyright © 2011 John Wiley & Sons, Ltd.
Splenomegaly unresponsive to standard and salvage chemotherapy in Langerhans cell histiocytosis: A case of extramedullary hematopoiesis
Authors: Christiansen Ellen C. , Ellwein Marcine , Neglia Joseph P.
Published: September 2011

Langerhans cell histiocytosis (LCH) is a proliferative disorder of dendritic cells which has evaded efforts to clearly define pathogenesis, diagnostic criteria, and therapeutic response markers. Strides have been made at classification with the recent development of a quantified score of disease severity. Splenic involvement is an indicator of poor prognosis, with spleen size its surrogate marker in evaluation and scoring. We describe a case of pediatric LCH with progressive splenomegaly despite treatment, which when examined at splenectomy revealed no LCH involvement but extramedullary hematopoiesis. These findings thus challenge our understanding of splenomegaly as a marker of disease. Pediatr Blood Cancer 2012; 58: 998–999. © 2011 Wiley Periodicals, Inc.
Study design for a comprehensive assessment of biologic safety using multiple healthcare data systems
Authors: Herrinton Lisa J. , Curtis Jeffrey R. , Chen Lang , Liu Liyan , Delzell Elizabeth , Lewis James D. , Solomon Daniel H. , Griffin Marie R. , Ouellet‐Hellstom Rita , Beukelman Timothy , Grijalva Carlos G. , Haynes Kevin , Kuriya Bindee , Lii Joyce , Mitchel Ed , Patkar Nivedita , Rassen Jeremy , Winthrop Kevin L. , Nourjah Parivash , Saag Kenneth G.
Published: September 2011

Background

Although biologic treatments have excellent efficacy for many autoimmune diseases, safety concerns persist. Understanding the absolute and comparative risks of adverse events in patient and disease subpopulations is critical for optimal prescribing of biologics.

Purpose

The Safety Assessment of Biologic Therapy collaborative was federally funded to provide robust estimates of rates and relative risks of adverse events among biologics users using data from national Medicaid and Medicare plus Medicaid dual‐eligible programs, Tennessee Medicaid, Kaiser Permanente, and state pharmaceutical assistance programs supplementing New Jersey and Pennsylvania Medicare programs. This report describes the organizational structure of the collaborative and the study population and methods.

Methods

This retrospective cohort study (1998–2007) examined risks of seven classes of adverse events in relation to biologic treatments prescribed for seven autoimmune diseases. Propensity scores were used to control for confounding and enabled pooling of individual‐level data across data systems while concealing personal health information. Cox proportional hazard modeling was used to analyze study hypotheses.

Results

The cohort was composed of 159 000 subjects with rheumatic diseases, 33 000 with psoriasis, and 46 000 with inflammatory bowel disease. This report summarizes demographic characteristics and drug exposures. Separate reports will provide outcome definitions and estimated hazard ratios for adverse events.

Conclusion

This comprehensive research will improve understanding of the safety of these treatments. The methods described may be useful to others planning similar evaluations. Copyright © 2011 John Wiley & Sons, Ltd.
Synthesis of ω‐sulfonated polystyrene via reversible addition fragmentation chain transfer polymerization and postpolymerization modification
Authors: Feng Lei , Cavicchi Kevin A. , Katzenmeyer Bryan C. , Wesdemiotis Chrys
Published: September 2011

The synthesis of chain‐end sulfonated polystyrene [PS (ω‐sulfonated PS)] by reversible addition fragmentation chain transfer (RAFT) polymerization followed by postpolymerization modification was investigated by two methods. In the first method, the polymer was converted to a thiol‐terminated polymer by aminolysis. This polymer was then sulfonated by oxidation of the thiol end‐group with m‐chloroperoxybenzoic acid (m‐CPBA) to produce a sulfonic acid end‐group. In the second method, the RAFT‐polymerized polymer was directly sulfonated by oxidation with m‐CPBA. After purification by column chromatography, ω‐sulfonated PS was obtained by both methods with greater than 95% end‐group functionality as measured by titration. The sulfonic acid end‐group could be neutralized with various ammonium or imidazolium counter ions through acid–base or ionic metathesis reactions. The effect of the ionic end‐groups on the glass transition temperature of the PS was found to be consistent with what is known for PS ionomers. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011
Thermal and pH responsive high molecular weight poly(urethane‐amine) with high urethane content
Authors: Gu Lin , Wang Xianhong , Chen Xuesi , Zhao Xiaojiang , Wang Fosong
Published: September 2011

Aliphatic poly(urethane‐amine) (PUA) was synthesized from copolymerization of CO2 and 2‐methylaziridine (MAZ) using Y(CCl3COO)3‐ZnEt2‐glycerine coordination catalyst, the urethane content of PUA was over 80%, and its yield could reach 90%. PUA with molecular weight as high as 31.0 kg/mol was obtained when the copolymerization reaction was carried out in N,N‐dimethylacetamide (DMAc), mainly due to the good solubility of PUA in DMAc. PUA exhibited reversible thermo‐responsive property in deionized water, and the lower critical solution temperature (LCST) was highly sensitive to its urethane content and molecular weight, which was observed in a broad window from 37 to 90 °C. Furthermore, the phase transition behavior could also be controlled by change of pH value. When the pH value of the PUA aqueous solution changed from 9.2 to 13, the LCST value of the solution decreased from 48.4 °C to 30 °C. Therefore, the PUA showed thermo‐ and pH‐ dual responsive performance in water. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011
Evaluation of model quality predictions in CASP9
Authors: Kryshtafovych Andriy , Fidelis Krzysztof , Tramontano Anna
Published: September 2011

CASP has been assessing the state of the art in the a priori estimation of accuracy of protein structure prediction since 2006. The inclusion of model quality assessment category in CASP contributed to a rapid development of methods in this area. In the last experiment, 46 quality assessment groups tested their approaches to estimate the accuracy of protein models as a whole and/or on a per‐residue basis. We assessed the performance of these methods predominantly on the basis of the correlation between the predicted and observed quality of the models on both global and local scales. The ability of the methods to identify the models closest to the best one, to differentiate between good and bad models, and to identify well modeled regions was also analyzed. Our evaluations demonstrate that even though global quality assessment methods seem to approach perfection point (weighted average per‐target Pearson's correlation coefficients are as high as 0.97 for the best groups), there is still room for improvement. First, all top‐performing methods use consensus approaches to generate quality estimates, and this strategy has its own limitations. Second, the methods that are based on the analysis of individual models lag far behind clustering techniques and need a boost in performance. The methods for estimating per‐residue accuracy of models are less accurate than global quality assessment methods, with an average weighted per‐model correlation coefficient in the range of 0.63–0.72 for the best 10 groups. Proteins 2011; © 2011 Wiley‐Liss, Inc.
Prediction of protein secondary structure from circular dichroism using theoretically derived spectra
Authors: Louis‐Jeune Caroline , Andrade‐Navarro Miguel A. , Perez‐Iratxeta Carol
Published: September 2011

Circular dichroism (CD) is a spectroscopic technique commonly used to investigate the structure of proteins. Major secondary structure types, alpha‐helices and beta‐strands, produce distinctive CD spectra. Thus, by comparing the CD spectrum of a protein of interest to a reference set consisting of CD spectra of proteins of known structure, predictive methods can estimate the secondary structure of the protein. Currently available methods, including K2D2, use such experimental CD reference sets, which are very small in size when compared to the number of tertiary structures available in the Protein Data Bank (PDB). Conversely, given a PDB structure, it is possible to predict a theoretical CD spectrum from it. The methodological framework for this calculation was established long ago but only recently a convenient implementation called DichroCalc has been developed. In this study, we set to determine whether theoretically derived spectra could be used as reference set for accurate CD based predictions of secondary structure. We used DichroCalc to calculate the theoretical CD spectra of a nonredundant set of structures representing most proteins in the PDB, and applied a straightforward approach for predicting protein secondary structure content using these theoretical CD spectra as reference set. We show that this method improves the predictions, particularly for the wavelength interval between 200 and 240 nm and for beta‐strand content. We have implemented this method, called K2D3, in a publicly accessible web server at http://www. ogic.ca/projects/k2d3. Proteins 2012. © 2011 Wiley Periodicals, Inc.
Surface‐histogram: A new shape descriptor for protein‐protein docking
Authors: Gu Shengyin , Koehl Patrice , Hass Joel , Amenta Nina
Published: September 2011

Determining the structure of protein–protein complexes remains a difficult and lengthy process, either by NMR or by X‐ray crystallography. Several computational methods based on docking have been developed to support and even serve as possible alternatives to these experimental methods. In this article, we introduce a new protein–protein docking algorithm, shDock, based on shape complementarity. We characterize the local geometry on each protein surface with a new shape descriptor, the surface‐histogram. We measure the complementarity between two surface‐histograms, one on each protein, using a modified Manhattan distance. When a match is found between two local protein surfaces, a model is generated for the protein complex, which is then scored by checking for collision between the two proteins. We have tested our algorithm on Version 3 of the ZDOCK protein–protein docking benchmark. We found that for 110 out of the 124 test cases of bound docking in the benchmark, our algorithm was able to generate a model in the top 3600 candidates for the protein complex within an root‐mean‐square deviation of 2.5 Å from its native structure. For unbound docking predictions, we found a model within 2.5 Å in the top 3600 models in 54 out of 124 test cases. A comparison with other shape‐based docking algorithms demonstrates that our approach gives significantly improved performance for both bound and unbound docking test cases. Proteins 2012; © 2011 Wiley Periodicals, Inc.