bluuebunny/crossref_metadata_2025 huggingface dataset:
Liquid chromatography–tandem mass spectrometric assay for the multikinase inhibitor regorafenib in plasma
Authors: Luethi Dino , Durmus Selvi , Schinkel Alfred H. , Schellens Jan H. M. , Beijnen Jos H. , Sparidans Rolf W.
Published: March 2014

Regorafenib has recently been approved for the treatment of colorectal cancer. A bioanalytical liquid chromatography–tandem mass spectrometric assay for this multikinase inhibitor was developed and validated in plasma. The concentration range of the assay was 25–25,000 ng/mL. Protein precipitation with acetonitrile was used as sample pre‐treatment with sorafenib as internal standard. The extract was diluted with methanol (25%, v/v) and then injected onto the sub‐2 µm particle, bridged ethylsilicia hybrid trifunctional bonded C18 column. Isocratic elution using 0.02% (v/v) formic acid in a methanol–water mixture was used. Compounds were monitored by a triple quadrupole mass spectrometer in the selected reaction monitoring mode after positive electrospray ionization. Double logarithmic calibration was used; within‐day precisions, between‐day precisions, and accuracies were 3.2–9.2, 4.1–12.3 and 94.8–103.0%, respectively. High drug stability was observed under all relevant storage conditions. The assay was used to measure drug concentrations in a pharmacokinetic study in wild‐type FVB mice. Copyright © 2014 John Wiley & Sons, Ltd.
Repurposing the Chemical Scaffold of the Anti‐Arthritic Drug Lobenzarit to Target Tryptophan Biosynthesis in Mycobacterium tuberculosis
Authors: Evans Genevieve L. , Gamage Swarna A. , Bulloch Esther M. M. , Baker Edward N. , Denny William A. , Lott J. Shaun
Published: March 2014

The emergence of extensively drug‐resistant strains of Mycobacterium tuberculosis (Mtb) highlights the need for new therapeutics to treat tuberculosis. We are attempting to fast‐track a targeted approach to drug design by generating analogues of a validated hit from molecular library screening that shares its chemical scaffold with a current therapeutic, the anti‐arthritic drug Lobenzarit (LBZ). Our target, anthranilate phosphoribosyltransferase (AnPRT), is an enzyme from the tryptophan biosynthetic pathway in Mtb. A bifurcated hydrogen bond was found to be a key feature of the LBZ‐like chemical scaffold and critical for enzyme inhibition. We have determined crystal structures of compounds in complex with the enzyme that indicate that the bifurcated hydrogen bond assists in orientating compounds in the correct conformation to interact with key residues in the substrate‐binding tunnel of Mtb‐AnPRT. Characterising the inhibitory potency of the hit and its analogues in different ways proved useful, due to the multiple substrates and substrate binding sites of this enzyme. Binding in a site other than the catalytic site was found to be associated with partial inhibition. An analogue, 2‐(2‐5‐methylcarboxyphenylamino)‐3‐methylbenzoic acid, that bound at the catalytic site and caused complete, rather than partial, inhibition of enzyme activity was found. Therefore, we designed and synthesised an extended version of the scaffold on the basis of this observation. The resultant compound, 2,6‐bis‐(2‐carboxyphenylamino)benzoate, is a 40‐fold more potent inhibitor of the enzyme than the original hit and provides direction for further structure‐based drug design.
A Native Chemical Ligation Handle that Enables the Synthesis of Advanced Activity‐Based Probes: Diubiquitin as a Case Study
Authors: Mulder Monique P. C. , El Oualid Farid , ter Beek Jarno , Ovaa Huib
Published: March 2014

We present the development of a native chemical ligation handle that also functions as a masked electrophile that can be liberated during synthesis when required. This handle can thus be used for the synthesis of complex activity‐based probes. We describe the use of this handle in the generation of linkage‐specific activity‐based deubiquitylating enzyme probes that contain substrate context and closely mimic the native ubiquitin isopeptide linkage. We have generated activity‐based probes based on all seven isopeptide‐linked diubiquitin topoisomers and demonstrated their structural integrity and ability to label DUBs in a linkage‐specific manner.
Percutaneous catheter aspiration thrombectomy for the occluded stents of pulmonary artery in children with single ventricle physiology after fontan surgery
Authors: Hirono Keiichi , Ibuki Keijiro , Tomita Hideshi
Published: March 2014

Successful surgical palliation with the Fontan procedure allows survival into adulthood for many patients born with single ventricle (SV) physiology, but the limited studies reported incidence of perioperative and long‐term complications including thromboembolic events. Chronic pulmonary embolism is a common complication in patients with Fontan circulation, and may have serious consequences. Percutaneous intervention may be less invasive option for such a high‐risk population than surgery is. We described two patients who developed complete thrombosis of the left pulmonary artery following catheter placement of a stent in this vessel shortly after Fontan surgery. Percutaneous catheter aspiration thrombectomy was successfully performed. Percutaneous catheter aspiration thrombectomy may be considered as a viable option in acute thrombus in children with SV physiology after Fontan surgery. © 2014 Wiley Periodicals, Inc.
Coronary artery compression during intention to treat right ventricle outflow with percutaneous pulmonary valve implantation: Incidence, diagnosis, and outcome
Authors: Fraisse Alain , Assaidi Anass , Mauri Lucia , Malekzadeh‐Milani Sophie , Thambo Jean‐Benoit , Bonnet Damien , Iserin Laurence , Mancini Julien , Boudjemline Younes
Published: March 2014

Objectives

Evaluate the incidence, diagnosis, and outcome of coronary compression (CC) during right‐ventricular outflow tract interventions.

Background

The incidence, risk factors, diagnosis, and outcomes of CC during percutaneous pulmonary valve implantation are poorly defined.

Methods

One‐hundred consecutive patients (May 2008 to January 2012) undergoing transcatheter right‐ventricular outflow tract treatment in two institutions were studied.

Results

CC occurred in six patients (6%) with a right ventricular outflow conduit stenosis, at a median age of 24.5 (13–49) years. It involved the left main coronary artery in four and the right coronary artery originating from the left anterior descending coronary artery in two patients. Conduit types were homograft (n = 3), bioprosthesis (n = 2), and a pericardial patch (n = 1). Median diameter was 23 (17–24) mm at surgical implantation. CC was diagnosed through a selective coronary angiogram during balloon dilation of the conduit in the first three patients and through an aortic root angiogram for the three next cases because we recognized that proximal compression could be masked during coronary artery cannulation. It was suspected on pre‐procedure imaging (magnetic resonance imaging and/or computed tomography) in three cases. Patients with abnormal coronary anatomy tend to be at increased risk of CC (P = 0.0504). One institution had a higher incidence of CC (P = 0.04). CC resolved after balloon deflation. No patient underwent conduit stenting. Four patients underwent surgical reconstruction of right ventricular outflow tract.

Conclusions

CC is accurately diagnosed during right‐ventricular outflow tract interventions. We recommend an aortic root angiogram during dilation with a non‐compliant balloon matching the diameter and length of the intended conduit implant. © 2014 Wiley Periodicals, Inc.
Microfluidic Hydrogenation Reactions by using a Channel‐Supported Rhodium Catalyst
Authors: Haywood Tom , Miller Philip W.
Published: March 2014

A glass‐fabricated microfluidic device was used to screen a series of homogeneous alkene hydrogenation reactions by using Wilkinson’s catalyst. Good to excellent conversions were achieved for a range of alkene substrates within short reaction times (<2 min) and low hydrogen pressures (<0.2 MPa). During the course of the screening procedure, a metallic Rh layer was found to build up on the channels of the microfluidic device. Further investigation of this layer revealed that it was a highly active catalyst for the hydrogenation of alkenes, enones, and alkynes. Furthermore, this Rh layer catalyzed the hydrogenation of toluene to methylcyclohexane.
Titanium(salen)‐Catalysed Synthesis of Di‐ and Trithiocarbonates from Epoxides and Carbon Disulfide
Authors: Beattie Christopher , North Michael
Published: March 2014

The combination of a bimetallic titanium(salen) complex [Ti(salen)O]2 and either tetrabutylammonium bromide or tributylamine forms a highly active catalyst system for the reaction between epoxides and carbon disulfide to lead to di‐ and/or trithiocarbonates. Reactions can be performed at 90 °C by using just 0.5–1.0 mol % of the catalysts. The reactions proceed with the inversion of the epoxide configuration and on the basis of kinetic and spectroscopic evidence, a mechanism to account for the results is proposed.
Graphene Nanosheets and Quantum Dots: A Smart Material for Electrochemical Applications
Authors: Cincotto Fernando Henrique , Moraes Fernando Cruz , Machado Sergio Antonio Spinola
Published: March 2014

A novel material for the electrochemical determination of endocrine disruptors using a composite based on graphene oxide modified with cadmium telluride quantum dots has been evaluated. The morphology, structure and electrochemical performance of the composite electrodes were characterised by transmission electron microscopy, dynamic light scattering, UV‐visible absorption spectra, fluorescence spectra, Raman spectra and cyclic voltammetry. The dynamic light scattering, transmission electronic microscopy and spectrophotometric measurements all showed good distribution of the quantum dots with a small particle size. The electrochemical measurements demonstrated the high performance of the composite response in the presence of a light source. Differential pulse voltammetry allowed the development of a method to determine 17β‐estradiol levels in the range from 0.2 to 4.0 μmol L−1 with a detection limit of 2.8 nmol L−1 (0.76 μg L−1).
Electrochemical Synthesis of Carbon Nanodots Directly from Alcohols
Authors: Deng Jianhui , Lu Qiujun , Mi Naxiu , Li Haitao , Liu Meiling , Xu Mancai , Tan Liang , Xie Qingji , Zhang Youyu , Yao Shouzhuo
Published: March 2014

Carbon nanodots (C‐dots) show great potential as an important material for biochemical sensing, energy conversion, photocatalysis, and optoelectronics because of their water solubility, chemical inertness, low toxicity, and photo‐ and electronic properties. Numerous methods have been proposed for the preparation of C‐dots. However, complex procedures and strong acid treatments are often required, and the as‐prepared C‐dots tend to be of low quality, and in particular, have a low efficiency for photoluminescence. Herein, a facile and general strategy involving the electrochemical carbonization of low‐molecular‐weight alcohols is proposed. As precursors, the alcohols transited into carbon‐containing particles after electrochemical carbonization under basic conditions. The resultant C‐dots exhibit excellent excitation‐ and size‐dependent fluorescence without the need for complicated purification and passivation procedures. The sizes of the as‐prepared C‐dots can be adjusted by varying the applied potential. High‐quality C‐dots are prepared successfully from different small molecular alcohols, suggesting that this research provides a new, highly universal method for the preparation of fluorescent C‐dots. In addition, luminescence microscopy of the C‐dots is demonstrated in human cancer cells. The results indicate that the as‐prepared C‐dots have low toxicity and can be used in imaging applications.
The Energy Landscape of Uranyl–Peroxide Species
Authors: Tiferet Eitan , Gil Adrià , Bo Carles , Shvareva Tatiana , Nyman May , Navrotsky Alexandra
Published: March 2014

Invited for the cover of this issue are the groups of Alex Navrotsky at University of California, Davis, Carles Bo at Institute of Chemical Research of Catalonia (ICIQ) and Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, and May Nyman at Oregon State University. The image depicts the stability of uranyl polyoxometalates changes as a function of the encapsulated species, which was quantified by experiment and theory. Read the full text of the article at 10.1002/chem.201304076.
Preparation of Immobilized L‐Prolinamide Via Enzymatic Polymerization of Phenolic L‐Prolinamide and Evaluation of Its Catalytic Performance for Direct Asymmetric Aldol Reaction
Authors: Qu Chengke , Zhao Wenshan , Zhang Lei , Cui Yuanchen
Published: March 2014

Phenolic L‐prolinamide was allowed to participate in enzymatic polymerization with horseradish peroxidase as the catalyst, generating immobilized L‐prolinamide. The catalytic performance of the resultant polymer‐supported L‐prolinamide for direct asymmetric aldol reaction between aromatic aldehyde and cyclohexanone was studied. The results show that as prepared L‐prolinamide can catalyze the aldol reaction at room temperature in the presence of H2O. Relevant aldol addition products are obtained with good yields (up to 91%), high diastereoselectivities (up to 6:94 dr), and medium enantioselectivities (up to 87% ee). Moreover, the title polymer‐supported catalyst can be recovered and reused for at least five cycles while the activity remains almost unchanged. Chirality 26:209–213, 2014. © 2014 Wiley Periodicals, Inc.
A Tripodal Trisilanol Ligand and Its Complexation Behavior towards CuI, CuII, and ZnII
Authors: Schax Fabian , Braun Beatrice , Limberg Christian
Published: March 2014

A three‐step synthetic route for a new tripodal branched trisilanol ligand PhSi(OSiPh2OH)3 (LH3) was developed. X‐ray diffraction analysis revealed that the trisilanol crystallizes as a dimer with a cyclic hydrogen‐bonding network. The reaction of LH3 with three equivalents of CunMesn (Mes = mesityl) led to a hexanuclear compound [L2Cu6] (1), which was characterized by single‐crystal X‐ray diffraction analysis as well as by solution NMR spectroscopy. The crystal structure of 1 revealed that the compound features a hexagonal planar CuI6 ring, which is the first of its kind in an oxygen environment. Deprotonation of the ligand with n‐butyllithium and subsequent reaction with CuBr2 resulted in the dinuclear CuII complex [L′2Cu2][Li(THF2)]2 (2, THF = tetrahydrofuran), which contains a new siloxide ligand formed from L3– by the elimination of a SiOPh2 unit, as evidenced by X‐ray diffraction analysis. To check if the “Ph2SiO” elimination is a general behavior of this trisilanol, the reaction with ZnBr2 was investigated under analogous conditions. However, this led to the isolation of [L2Zn2][Li(OEt)]2 (3) without any rearrangement of the siloxide ligand.
Immobilization of lipase SMG1 and its application in synthesis of partial glycerides
Authors: Wang Weifei , Xu Yang , Qin Xiaoli , Lan Dongming , Yang Bo , Wang Yonghua
Published: March 2014

Production and immobilization of lipase SMG1 and its application in catalyzing the esterification of oleic acid with glycerol were investigated. Resin D380 was screened to immobilize enzyme among five types of macroporous resins, and Fourier transform IR analysis proved the ionic bonds between functional group (NH2) and the amino acid residues in protein molecules. The immobilized lipase SMG1, with lipase/support ratio of 75 mg/g resin and pH 7.0, was used to catalyze the esterification, and high esterification degree of 68.37% was obtained under the conditions of the immobilized lipase at a concentration of 7.5% (w/w, with respect to total reactants), a fatty acid/glycerol molar ratio of 1:7, and 40°C. The immobilized lipase retained 49.7% of its initial activity after being used for six times. Compared with the free lipase SMG1, the immobilized one was discovered to exhibit higher temperature tolerance (40°C for the immobilized lipase SMG1 and 30°C for the free one) in the esterification of fatty acid and glycerol. The new finding on the improved operation temperature of the immobilized lipase SMG1 will push the enzyme's application in the oils and fats industry.

Practical applications: The immobilized lipase SMG1‐catalyzed process for production of partial glycerides from glycerol and oleic acid described in this study provides several advantages over conventional methods including the absence of TAG product, the repeatable utilization of catalyst, and a high purity of DAG.

Research on the immobilization of lipase SMG1, which is a novel mono‐ and diacylglycerol enzyme, has been firstly investigated. Compared with the free lipase, immobilized lipase SMG1 presented enhanced thermal stability in the esterification of glycerol with fatty acid. The new finding on the improved operation temperature of immobilized lipase SMG1 will push the enzyme's application in the oils and fats industry.
The effects of kinetic sorting on sediment mobility on steep slopes
Authors: Bacchi Vito , Recking Alain , Eckert Nicolas , Frey Philippe , Piton Guillaume , Naaim Mohamed
Published: March 2014

In poorly mobile static armour, sorting is usually considered the result of hiding/exposure effects. We called this effect ‘static sorting’ in opposition to very efficient grain‐to‐grain mechanisms produced by a mobile mixture, called ‘kinetic sorting’. We hypothesized that kinetic sorting can be an important contributor to the morphodynamics of mountain streams and attempted to demonstrate this with new flume experiments.

Two long runs were produced with natural poorly sorted sediments, and with transport stages of the coarse fraction (defined by the ratio between the shear stress and the critical shear stress for transport), smaller and higher than 1, respectively. Both runs produced an efficient transfer downstream of the injected material, but with a major difference: the first run (no kinetic sorting) produced permanent armour figuring clusters, akin to what has already been observed in similar experiments; the second run (with kinetic sorting) also produced bed armouring, but this armour was periodically totally destroyed, leading to substantial bed erosion.

This phenomenon was explained by kinetic sorting, the effects of which are to produce an efficient downward migration of fine materials and bed surface armouring. The consequence is that fine materials are hidden to the flow during aggradation, allowing the slope to attain values much steeper than would have been expected at equilibrium for the mixture. However, whereas the surface armouring tends to stabilize the bed, construction of a layer of fine sediments at the subsurface also contributes to making it very unstable. These two contradictory effects explain the complex bed behaviours and the existence of very large bedload and slope fluctuations. Copyright © 2014 John Wiley & Sons, Ltd.
Prediction of the bioconcentration factor in common carp (Cyprinus carpio L.) using data from the dietary exposure bioaccumulation fish test
Authors: Hashizume Naoki , Tanabe Aiko , Inoue Yoshiyuki , Sawada Takashi , Murakami Hidekazu , Suzuki Yasuyuki , Sumi Shinichiro , Tsubokura Yasuhiro , Yoshida Tomohiko , Ajimi Shozo , Tsuji Toshiaki , Furukawa Kotaro
Published: March 2014

An approach to predicting the bioconcentration factor (BCFpre) from the predicted uptake rate constant (k1 pre) and the depuration rate constant measured in the dietary exposure bioaccumulation fish test (k2 dietary) [BCFpre = k1 pre/k2 dietary] is proposed in test guideline 305 of the Organization for Economic Cooperation and Development Guidelines for Testing of Chemicals. Data were collected on the BCFs of 197 test chemicals from Japan's Chemical Substances Control Law database. To demonstrate how the BCFpre compares with experimentally derived BCF under optimum conditions, 48 of 197 test chemicals, including a number of studies that could be considered problematic, were excluded from the analysis. The k1 pre was calculated by using 22 published prediction methods: the correlations between experimental uptake rate constants (k1 aqueous) and k1 pre for all prediction methods were very low and were statistically nonsignificant (p > 0.05). Three prediction methods were also selected that gave relatively good values for the geometric mean of k1 pre/k1 aqueous and calculated values of BCFpre for 12 test chemicals. Linear relationships (p < 0.05) are presented between logarithm of experimental and predicted BCF. The correlation coefficients of growth-corrected experimental and predicted BCF tended to be higher than values that were not growth corrected. For some test chemicals, use of predicted BCF led to a bioaccumulation classification different from that of existing regulatory criteria. Environ Toxicol Chem 2014;33:1406–1414. © 2014 SETAC
Rapid on-site separation of As(III) and As(V) in waters using a disposable thiol-modified sand cartridge
Authors: Du Jingjing , Che Dongsheng , Zhang Jianfeng , Jing Chuanyong
Published: March 2014

The rapid redox transformation of arsenic (As) species in waters presents a great environmental challenge in the accurate determination of its concentration and toxicity. The motivation of the present study was therefore to develop a method for rapid on-site separation of As(V) and As(III) in various aqueous matrices. The authors synthesized a thiol-modified sand (T-sand) that selectively removed As(III) but did not adsorb As(V). The novel application of this T-sand in a disposable cartridge was able to successfully separate As(V) (37–970 µg L−1) and As(III) (not detected to 488 µg L−1) in 23 groundwater samples collected in areas with naturally occurring As. The As speciation results determined with T-sand separation in the field were consistent with those obtained using high-performance liquid chromatography–atomic fluorescence spectrometry. Furthermore, the T-sand cartridge was applicable in a wide variety of matrices, including groundwater, leachants of the toxicity-characteristic leaching procedure, and extracts from the California waste extraction test; sequential extraction test; and in vitro gastrointestinal extraction. This easy-to-use separation method is especially suitable for routine field monitoring of As speciation. Environ Toxicol Chem 2014;33:1692–1696. © 2014 SETAC
Accuracy of administrative and clinical registry data in reporting postoperative complications after surgery for oral cavity squamous cell carcinoma
Authors: Awad Mahmoud I. , Shuman Andrew G. , Montero Pablo H. , Palmer Frank L. , Shah Jatin P. , Patel Snehal G.
Published: March 2014

Background

The purpose of this study was to describe and compare how postoperative complications after oral cavity squamous cell carcinoma (SCC) surgery are reported in medical records, institutional billing claims, and national clinical registries.

Methods

The medical records of 355 previously untreated patients who underwent surgery for oral cavity SCC at our institution were retrospectively reviewed for postoperative complications. Information was compared with claims and National Surgical Quality Improvement Program (NSQIP) data.

Results

We identified 219 patients (62%) experiencing 544 complications (10% major). Billing claims identified 29% of these patients, 36% of overall complications, and 98% of major complications. Of overlapping patients, NSQIP identified 27% of patients, 33% of overall complications, and 100% of major complications noted on chart abstraction.

Conclusion

The incidence of minor postoperative complications after oral cavity SCC surgery is relatively high. Both claims data and NSQIP accurately recorded major complications, but were suboptimal compared to chart abstraction in capturing minor complications. © 2014 Wiley Periodicals, Inc. Head Neck 37: 851–861, 2015
Postoperative concurrent chemotherapy and radiotherapy for high‐risk cutaneous squamous cell carcinoma of the head and neck
Authors: Tanvetyanon Tawee , Padhya Tapan , McCaffrey Judith , Kish Julie A. , Deconti Ronald C. , Trotti Andy , Rao Nikhil G.
Published: March 2014

Background

Despite resection followed by adjuvant radiotherapy, high‐risk cutaneous squamous cell carcinomas of the head and neck region (SCCHN) often recur. Because adjuvant concurrent chemoradiation reduces recurrence among high‐risk mucosal SCCHN, we sought to understand its efficacy among high‐risk cutaneous SCCHN.

Methods

We conducted a retrospective cohort study of patients with cutaneous SCCHN who underwent adjuvant radiation or concurrent chemoradiation. Patients must have had stage III/IV with high‐risk features, including metastatic involvement of ≥2 lymph nodes, positive margins, or extracapsular invasion.

Results

There were 61 patients: 27 (44%) received adjuvant radiation and 34 (56%) received adjuvant chemoradiation. The median recurrence‐free survivals were 15.4 and 40.3 months, respectively. Adjuvant chemoradiation significantly decreased the risk of recurrence or death in a multivariable analysis: hazard ratio (HR) 0.31 (p = .01). However, a difference in overall survival was not found.

Conclusion

For high‐risk cutaneous SCCHN, adjuvant chemoradiation was associated with a better recurrence‐free survival than adjuvant radiation alone. © 2014 Wiley Periodicals, Inc. Head Neck 37: 840–845, 2015
BEHAVIOR PROBLEMS IN CHILDREN TRANSFERRED FROM A SOCIOEMOTIONALLY DEPRIVING INSTITUTION TO ST. PETERSBURG (RUSSIAN FEDERATION) FAMILIES
Authors: Muhamedrahimov Rifkat J. , Agarkova Varvara V. , Vershnina Elena A. , Palmov Oleg I. , Nikiforova Natalia V. , McCall Robert B. , Groark Christina J.
Published: March 2014

Behavior problems were studied in fifty 5‐ to 8‐year‐old children transferred from a socioemotionally depriving Russian institution to domestic families. Results indicated that the postinstitutional (PI) sample as a whole had higher clinical/borderline behavior problem rates on the parent‐reported Child Behavior Checklist for Ages 6–18 (T.M. Achenbach & L.A. Rescorla, 2001) aggressive and lower rates on the withdrawn/depressed and internalizing problems scales than did non‐institutionalized (non‐I) children reared in Russian families. Compared with the U.S. standardization sample, PI children had significantly higher rates for aggressive, externalizing, and social problems; the non‐I children had higher rates for withdrawn/depressed and internalizing problems; and both groups had higher rates for rule‐breaking behavioral problems. PI children placed in domestic families at 18 months or older had higher rates of problems than did the U.S. non‐I standardization sample, but children placed at younger ages did not. PI children transferred to nonbiological families had lower rates of problems compared to U.S. norms than did children transferred to biological families. Thus, prolonged early socioemotional deprivation was associated with a higher percentage of behavior problems in children placed in domestic families, especially if transferred to biological families.
Predicting fibromyalgia, a narrative review: Are we better than fools and children?
Authors: Ablin J.N. , Buskila D.
Published: March 2014

Fibromyalgia syndrome (FMS) is a common and intriguing condition, manifest by chronic pain and fatigue. Although the pathogenesis of FMS is not yet completely understood, predicting the future development of FMS and chronic pain is a major challenge with great potential advantages, both from an individual as well as an epidemiological standpoint. Current knowledge indicates a genetic underpinning for FMS, and as increasing data are accumulated regarding the genetics involved, the prospect of utilizing these data for prediction becomes ever more attractive. The co‐existence of FMS with multiple other functional disorders indicates that the clinical identification of such symptom constellations in a patient can alert the physician to the future development of FMS. Hypermobility syndrome is another clinical (as well as genetic) phenotype that has emerged as a risk factor for the development of FMS. Stressful events, including early life trauma, are also harbingers of the future development of FMS. Functional neuroimaging may help to elucidate the neural processes involved in central sensitization, and may ultimately also evolve into markers of predictive value. Last but not least, obesity and disturbed sleep are clinical (inter‐related) features relevant for this spectrum. Future efforts will aim at integrating genetic, clinical and physiological data in the prediction of FMS and chronic pain.
Kinetics of photocatalytic reduction of nitrate in synthetic and real effluent using TiO2 doped with Zn as photocatalyst
Authors: de Bem Luiz Danielle , José Humberto Jorge , Peralta Muniz Moreira Regina de Fátima
Published: March 2014

BACKGROUND

The main industries that contribute to the presence of nitrate in water are the production of fertilizers, explosives, pulp and paper, and food products. Nitrate removal by filtration and advanced biological processes can be costly and generate unwanted waste. The catalytic photoreduction of nitrate to N2 has recently been proposed. However, most studies do not address the kinetic aspects of the reactions.

RESULTS

The kinetics model of Langmuir–Hinshelwood for nitrate photoreduction in the presence of formic acid in aqueous solution and in real industrial effluent using ZnO‐TiO2 as the photocatalyst was proposed and adjusted to the experimental data obtained for a synthetic effluent (R2 = 0.991; apparent constant of the reaction was k′R = 0.226 mg N (mg C min)−1). After adaptation the model was used to predict the reaction time required to remove a given concentration of nitrate from the effluent produced by a slaughterhouse (k″R = k′R/2).

CONCLUSION

The proposed kinetic model can be applied to any type of effluent, promoting the possibility of production of high quality reuse water, reduction of fresh water consumption, reduction of discharge of pollutants discharged in water bodies, hence promoting the preservation of the environment. © 2014 Society of Chemical Industry
Predictors of prognosis for squamous cell carcinoma of oral tongue
Authors: Thiagarajan Shivakumar , Nair Sudhir , Nair Deepa , Chaturvedi Pankaj , Kane Shubhadra V. , Agarwal Jai Prakash , D'Cruz Anil K.
Published: March 2014

Background and Objectives

Certain tumor‐related factors like thickness increases the risk of nodal metastasis and may affect survival in patients with oral tongue cancers. The objective of this study is to identify those tumor‐related prognostic predictors that can potentially influence decision for adjuvant radiotherapy.

Methods

A retrospective review of all patients with oral tongue cancers treated primarily by surgery at Tata Memorial Hospital between January 2007 and June 2010. The demographic and commonly reported histopathological features were analyzed for their influence on disease free and overall survival.

Results

Five hundred eighty‐six patients were eligible for the study, of which 416 were males and 117 were females. Follow‐up details were available for 498 (85%) patients with a median follow‐up of 18 months and mean follow‐up of 22 months. There were 302 patients who were alive and disease free at the last follow‐up. This group had a mean follow‐up of 27 months and median follow‐up of 27.5 months. Disease recurrences during follow‐up were observed in 184 (31%) patients. Sixty‐one patients died subsequently. Perineural invasion significantly affected disease free survival (DFS). A tumor thickness of more than 11 mm significantly affected the overall survival (OS).

Conclusion

Other than nodal metastasis, tumor‐related factors like thickness and perineural invasion are adverse prognostic factors and can influence survival. These patients, especially in case of early stage cancers, may potentially benefit from postoperative adjuvant radiotherapy.

Level of Evidence

2b. J. Surg. Oncol 2014; 109:639–644. © 2014 Wiley Periodicals, Inc.
Expression of CD24, p21, p53, and c‐myc in alpha‐fetoprotein‐producing gastric cancer: Correlation with clinicopathologic characteristics and survival
Authors: Liu Xiaowen , Yu Hongmei , Cai Hong , Wang Yanong
Published: March 2014

Background and Objective

The aim of this study was to evaluate the expression of CD24, p21, p53, and c‐myc in lesions of patients with Alpha‐Fetoprotein (AFP)‐producing gastric cancer and their correlation with clinicopathological features and prognosis.

Methods

One hundred and four patients with AFP‐producing gastric cancer were included into this study. The levels of CD24, p21, p53, and c‐myc were examined by immunohistochemistry.The prognostic value of these biological markers and the correlation between biological markers and clinicopathological factors were investigated.

Results

The percentages of positive expression of CD24, p21, p53, and c‐myc were 31.7%, 77.9%, 75.0%, and 66.3%, respectively. CD24 expression correlated with histological grade (P = 0.045) and Lauren type (P = 0.006); p21expression with Borrmann type (P = 0.035); c‐myc expression with Borrmann type (P = 0.029). p21 expression was related with poor survival in univariate analysis (P = 0.016). Multivariate analysis showed that p21 expression, vascular invasion, and pathological stage were defined as independent prognostic factors.

Conclusion

The expression of p21 was an independent prognostic factor for patients with AFP‐producing gastric cancer. J. Surg. Oncol. 2014 109:859–864. © 2014 Wiley Periodicals, Inc.
Autofluorescence of liver tissue and bile: Organ functionality monitoring during ischemia and reoxygenation
Authors: Croce Anna C. , Ferrigno Andrea , Santin Giada , Piccolini Valeria M. , Bottiroli Giovanni , Vairetti Mariapia
Published: March 2014

Background and Objective

Autofluorescence (AF) based optical biopsy of liver tissue is a powerful approach for the real‐time diagnosis of its functionality. Since increasing attention is given to the bile production and composition to monitor the liver metabolic engagement in surgery and transplantation, we have investigated the bile AF properties as a potential, additional diagnostic parameter.

Study Design/Materials and Methods

Spectrofluorometric analysis has been performed in real time on a rat liver model of warm ischemia and reperfusion—60 minutes partial portal vein and hepatic artery clamping and subsequent restoration of blood circulation—in comparison with sham operated rats. The AF spectra have been recorded through a single fiber optic probe (366 nm excitation) from both liver tissue and bile, collected from the cannulated bile duct, and analyzed by means of curve fitting procedures. Bile composition has been also analyzed through biochemical assays of bilirubin, total bile acids (TBA) and proteins.

Results

Both liver and bile AF signal amplitude and spectral shape undergo changes during induction of ischemia and subsequent reperfusion. The liver tissue response is mainly ascribable to changes in NAD(P)H and flavins and their redox state, largely dependent on oxygen supply, and to the decrease of both vitamin A and fatty acid AF contributions. During comparable times, sham operated rat livers undergo smaller alterations in AF spectral shape, indicating a continuous, slight increase in the oxidized state. Bile AF emission shows a region in the 510–600 nm range ascribable to bilirubin, and resulting from the contribution of two bands, centered at about 515–523 and 570 nm, consistently with its bichromophore nature. Variations in the balance between these two bands depend on the influence of microenvironment on bilirubin intramolecular interchromophore energy transfer efficiency and are likely indicating alteration in a bile composition. This event is supported also by changes observed in the 400–500 nm emission region, ascribable to other bile components.

Conclusions

In parallel with the intratissue AF properties, mainly reflecting redox metabolic activities, the bile AF analysis can provide additional information to assess alterations and recovery in the balance of liver metabolic activities. Lasers Surg. Med. 46:412–421, 2014. © 2014 Wiley Periodicals, Inc.
Presymptomatic electrophysiological tests predict clinical onset and survival in SOD1G93A ALS mice
Authors: Mancuso Renzo , Osta Rosario , Navarro Xavier
Published: March 2014

Introduction: We assessed the predictive value of electrophysiological tests as a marker of clinical disease onset and survival in superoxide‐dismutase 1 (SOD1)G93A mice. Methods: We evaluated the accuracy of electrophysiological tests in differentiating transgenic versus wild‐type mice. We made a correlation analysis of electrophysiological parameters and the onset of symptoms, survival, and number of spinal motoneurons. Results: Presymptomatic electrophysiological tests show great accuracy in differentiating transgenic versus wild‐type mice, with the most sensitive parameter being the tibialis anterior compound muscle action potential (CMAP) amplitude. The CMAP amplitude at age 10 weeks correlated significantly with clinical disease onset and survival. Electrophysiological tests increased their survival prediction accuracy when evaluated at later stages of the disease and also predicted the amount of lumbar spinal motoneuron preservation. Conclusions: Electrophysiological tests predict clinical disease onset, survival, and spinal motoneuron preservation in SOD1G93A mice. This is a methodological improvement for preclinical studies. Muscle Nerve 50: 943–949, 2014
Bicriterion discrete equilibrium network design problem
Authors: Xie Chi
Published: March 2014

The budget network design problem and fixed‐charge network design problem imply different economic pursuits on travel cost and construction cost and structure these two cost components in different ways. A more general version of these two classic formulations is the biobjective network design problem. This article discusses an exact solution strategy for the biobjective discrete network design problem with equilibrium constraints, which eliminates the inexactness and incompleteness deficiencies pertaining to heuristics or metaheuristics presented in previous research. In particular, we adapted and justified a dichotomic solution framework for the biobjective network design problem, in which the complete solution set of the problem can be exhausted by repeatedly solving a parameterized scalar problem and updating the parameter set. A generalized Benders decomposition method, a widely used solution strategy for nonlinear mixed integer programming problems, is further implemented in the solution framework, which offers an efficient algorithmic tool for solution of the scalar problem. Numerical results obtained from the example problems justify the solution optimality, completeness, and efficiency of the presented solution method. © 2014 Wiley Periodicals, Inc. NETWORKS, Vol. 63(4), 286–305 2014
A new higher‐order accurate numerical method for solving heat conduction in a double‐layered film with the neumann boundary condition
Authors: Sun Zhi‐Zhong , Dai Weizhong
Published: March 2014

Heat conduction in multilayered films with the Neumann (or insulated) boundary condition is often encountered in engineering applications, such as laser process in a gold thin‐layer padding on a chromium thin‐layer for micromachining and patterning. Predicting the temperature distribution in a multilayered thin film is essential for precision of laser process. This article presents an accurate finite difference (FD) scheme for solving heat conduction in a double‐layered thin film with the Neumann boundary condition. In particular, the heat conduction equation is discretized using a fourth‐order accurate compact FD method in space coupled with the Crank–Nicolson method in time, where the Neumann boundary condition and the interfacial condition are approximated using a third‐order accurate compact FD method. The overall scheme is proved to be convergent and hence unconditionally stable. Furthermore, the overall scheme can be written into a tridiagonal linear system so that the Thomas algorithm can be easily used. Numerical errors and convergence rates of the solution are tested by an example. Numerical results coincide with the theoretical analysis. © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 30: 1291–1314, 2014
Observations of T‐peel behavior of flexible polymers using digital image correlation
Authors: Yang Yabin , Zeng Pan , Lei Liping , Xu Yuejie
Published: March 2014

This work investigates the T‐peel behavior of a flexible polymer using digital image correlation (DIC). In particular, the method enabled the direct observation of the full‐field strain of the T‐peel system in fabrics coated with thermoplastic polyurethane elastomers. The strain field is divided into three parts defined as the high‐strain zone, low‐strain zone, and far‐field zone. The correlation between the strain variation and the load‐displacement curve can be used to identify the full‐field beginning of the peeling process, which is defined as the “peel initiation.” Furthermore, a model is developed to predict the strain variation as a function of the load. To validate this model, the calculated strain in the root region is compared with the experimental results measured by DIC and is found to be in excellent agreement. Finally, to address the inhomogeneity of the strain distribution, an engineering index based on the relative displacement of the upper and lower peeling arms is proposed to evaluate the deformation inhomogeneity. It is found that the index increases exponentially near the welded zone. POLYM. ENG. SCI., 55:196–204, 2015. © 2014 Society of Plastics Engineers
Graphene oxide‐induced polymerization and crystallization to produce highly conductive polyaniline/graphene oxide composite
Authors: Mohamadzadeh Moghadam Mohamad Hasan , Sabury Sina , Gudarzi Mohsen Moazzami , Sharif Farhad
Published: March 2014

Graphene oxide (GO)–polyaniline (PANI) composite is synthesized by in situ polymerization of aniline in the presence of GO as oxidant, resulting in highly crystalline and conductive composite. Fourier transform infrared spectrum confirms aniline polymerization in the presence of GO without using conventional oxidants. Scanning electron microscopic images show the formation of PANI nanofibers attached to GO sheets. X‐ray diffraction (XRD) patterns indicate the presence of highly crystalline PANI. The sharp peaks in XRD pattern suggest GO sheets not only play an important role in the polymerization of aniline but also in inducing highly crystalline phase of PANI in the final composite. Electrical conductivity of doped GO–PANI composite is 582.73 S m−1, compared with 20.3 S m−1 for GO–PANI obtained by ammonium persulfate assisted polymerization. The higher conductivity appears to be the result of higher crystallinity and/or chemical grafting of PANI to GO, which creates common conjugated paths between GO and PANI. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014, 52, 1545–1554
Antibody structure determination using a combination of homology modeling, energy‐based refinement, and loop prediction
Authors: Zhu Kai , Day Tyler , Warshaviak Dora , Murrett Colleen , Friesner Richard , Pearlman David
Published: March 2014

We present the blinded prediction results in the Second Antibody Modeling Assessment (AMA‐II) using a fully automatic antibody structure prediction method implemented in the programs BioLuminate and Prime. We have developed a novel knowledge based approach to model the CDR loops, using a combination of sequence similarity, geometry matching, and the clustering of database structures. The homology models are further optimized with a physics‐based energy function (VSGB2.0), which improves the model quality significantly. H3 loop modeling remains the most challenging task. Our ab initio loop prediction performs well for the H3 loop in the crystal structure context, and allows improved results when refining the H3 loops in the context of homology models. For the 10 human and mouse derived antibodies in this assessment, the average RMSDs for the homology model Fv and framework regions are 1.19 Å and 0.74 Å, respectively. The average RMSDs for five non‐H3 CDR loops range from 0.61 Å to 1.05 Å, and the H3 loop average RMSD is 2.91 Å using our knowledge‐based loop prediction approach. The ab initio H3 loop predictions yield an average RMSD of 1.28 Å when performed in the context of the crystal structure and 2.67 Å in the context of the homology modeled structure. Notably, our method for predicting the H3 loop in the crystal structure environment ranked first among the seven participating groups in AMA‐II, and our method made the best prediction among all participants for seven of the ten targets. Proteins 2014; 82:1646–1655. © 2014 Wiley Periodicals, Inc.
Pollen‐mediated transfer of herbicide resistance in Echinochloa crus‐galli
Authors: Bagavathiannan Muthukumar V , Norsworthy Jason K
Published: March 2014

BACKGROUND

Pollen‐mediated gene flow (PMGF) can facilitate the dispersal and spread of herbicide resistance from one weed population to another within an agricultural landscape. The aim of this study was to quantify the extent of PMGF in Echinochloa crus‐galli (barnyardgrass), an important herbicide‐resistant weed species in the United States and across the world.

RESULTS

Gene flow declined exponentially with distance, and the double exponential decay model predicted an average gene flow of 5.6% when the pollen donor and recipient plants were at a close distance of 0.25 m from each other (12.5% at 0 m). Gene flow declined by 90% at 0.9 m from the pollen source, yet gene flow was detected as far as 50 m (the farthest distance studied). The farthest gene flow occurred in directions of the fastest wind events, but mean gene flow levels were similar among the directions.

CONCLUSION

Results indicate that long‐distance, landscape‐scale PMGF is unlikely in barnyardgrass, but gene flow is likely to occur between adjacent fields at levels greater than initial frequencies of resistance alleles in natural, unselected populations. Thus, any resistance management strategy should consider the likelihood that PMGF can contribute to the spread of herbicide resistance between production fields. © 2014 Society of Chemical Industry
Electron spin dynamics in GaN
Authors: Rudolph Jörg , Buß Jan Heye , Hägele Daniel
Published: March 2014

Gallium nitride is a promising material system for spintronics, offering long spin relaxation times and prospects for room‐temperature ferromagnetism. We review the electron spin dynamics in bulk GaN. Time‐resolved magneto‐optical studies of both the wurtzite and the cubic phase of GaN show the dominance of Dyakonov–Perel (DP) relaxation for free conduction band electrons. Spin relaxation in the wurtzite phase is characterized by an intrinsic spin relaxation anisotropy and the limitation of spin lifetimes by a strong Rashba term. Spin lifetimes are strongly enhanced in cubic GaN, where only a weak Dresselhaus term contributes to DP relaxation. Ion‐implanted wurtzite GaN shows a strong increase of electron spin lifetimes for increasing implantation dose, caused by increasing localization of carriers. The spin dynamics of conduction band electrons in Gd‐implanted GaN as a candidate for a room‐temperature ferromagnetic semiconductor is also only governed by localization effects and does not show signs of an efficient exchange coupling between the electrons and the magnetic Gd ions.