bluuebunny/crossref_metadata_2025 huggingface dataset:
Waterborne exposure to clodinafop-propargyl disrupts the posterior and ventral development of zebrafish embryos
Authors: Gui Wenjun , Dong Qiaoxiang , Zhou Shengli , Wang Xingxing , Liu Shaoying , Zhu Guonian
Published: April 2011

Clodinafop-propargyl, an aryloxyphenoxypropionate herbicide, is widely used for the control of annual grasses. However, research focusing on the ecotoxicity of this herbicide is limited. The present study employed zebrafish (Danio rerio) as a model to investigate its developmental toxicity. Embryos were exposed to a range of concentrations from 0.2 µM to 5 µM starting at late cleavage stage (2 h postfertilization, [hpf]) or late gastrulation stage (10 hpf). The results showed that the two exposure strategies had the same minimum teratogenic concentration of 0.6 µM but caused different groups of morphogenetic malformations. When exposure was initiated at 2 hpf, clodinafop-propargyl caused various embryonic phenotypes, including embryos with a fin gap in the ventral tail and embryos with coiled tail. When exposure was initiated at 10 hpf, clodinafop-propargyl resulted in failure of the tail to detach, in which the ventral tissues failed to grow out but instead adhered to the yolk extension, and the defect differed to various degrees among embryos. Similar effects were observed for embryos exposed to clodinafop, the metabolite of clodinafop-propargyl. Because these defects were mainly confined to the posterior and ventral region that derived from ventral blastoderm cells, we have evaluated the expression of the ventral mesoderm marker gene gata-1 and ventral ectoderm marker gene gata-3. No significant alteration was seen in gata-1 expression except for the expanded blood islands, whereas the expression of gata-3 was significantly reduced. Our findings showed that clodinafop-propargyl exposure disturbed embryonic patterning and fate specification of ventrally derived gastrula ectoderm cells. Environ. Toxicol. Chem. 2011; 30:1576–1581. © 2011 SETAC
The recent development of CO2 fixation and conversion by ionic liquid
Authors: Zhang Jianmin , Sun Jian , Zhang Xiaochun , Zhao Yansong , Zhang Suojiang
Published: April 2011

The fixation and conversion of carbon dioxide is a controversial topic. Physical fixation or separation processes that exploit differences in solubility between carbon dioxide and methane in ionic liquids can be employed, resulting in purer gases and higher combustion efficiencies. In order to remove carbon dioxide completely, the structure of ionic liquids must be tailored at a molecular level. The subsequent conversion of carbon dioxide into useful industrial intermediate molecules can also be considered through the reaction of reactive epoxides with inert carbon dioxide. © 2011 Society of Chemical Industry and John Wiley & Sons, Ltd
Cognitive status correlates with white matter alteration in Parkinson's disease
Authors: Hattori Takaaki , Orimo Satoshi , Aoki Shigeki , Ito Kenji , Abe Osamu , Amano Atsushi , Sato Ryo , Sakai Kasumi , Mizusawa Hidehiro
Published: April 2011

Patients with Parkinson's disease (PD) can develop mild cognitive impairment (PD‐MCI), frequently progressing to dementia (PDD). Here, we aimed to elucidate the relationship between white matter alteration and cognitive status in PD and dementia with Lewy bodies (DLB) by using diffusion tensor imaging. We also compared the progression patterns of white and gray matter and the cerebral perfusion. We enrolled patients with PD cognitively normal (PD‐CogNL, n = 32), PD‐MCI (n = 28), PDD (n = 25), DLB (n = 29), and age‐ and sex‐matched healthy control subjects (n = 40). Fractional anisotropy (FA) map of a patient group was compared with that of control subjects by using tract‐based spatial statistics. For the patient cohort, intersubject voxel‐wise correlation was performed between FA values and Mini‐Mental Status Examination (MMSE) scores. We also evaluated the gray matter and the cerebral perfusion by conducting a voxel‐based analysis. There were significantly decreased FA values in many major tracts in patients with PD‐MCI, PDD, and DLB, but not in PD‐CogNL, compared with control subjects. FA values in the certain white matter areas, particularly the bilateral parietal white matter, were significantly correlated with MMSE scores in patients with PD. Patients with PDD and DLB had diffuse gray matter atrophy. All patient groups had occipital and posterior parietal hypoperfusion when compared with control subjects. Our results suggest that white matter damage underlies cognitive impairment in PD, and cognitive impairment in PD progresses with functional alteration (hypoperfusion) followed by structural alterations in which white matter alteration precedes gray matter atrophy. Hum Brain Mapp, 2011. © 2011 Wiley Periodicals, Inc.
Proteomic analysis of the differentially expressed proteins by airborne nanoparticles
Authors: Park Seul Ki , Jeon Yu Mi , Son Bu Soon , Youn Hyung Sun , Lee Mi Young
Published: April 2011

Airborne nanoparticles with thermodynamic diameters less than 56 nm (PM0.056) were collected using a Moudi cascade impactor, and the differentially expressed proteins upon exposure to the airborne nanoparticles were identified in human bronchial epithelial cells. More than 600 protein spots were detected on the two‐dimensional gel, and the identified 13 of these proteins showed notable changes. Nine were up‐regulated and four were down‐regulated following treatment with the airborne nanoparticles. Notably, malignant transformation‐associated multiple forms of keratins, epigenetic regulation‐related MBD1‐containing chromatin associated factor 2, epithelial malignancy‐related vimentin and exocytosis‐related annexin A2 were changed upon exposure to airborne nanoparticle PM0.056. Copyright © 2011 John Wiley & Sons, Ltd.
Effects of denosumab on fracture and bone mineral density by level of kidney function
Authors: Jamal Sophie A , Ljunggren Östen , Stehman-Breen Catherine , Cummings Steven Ron , McClung Michael R , Goemaere Stefan , Ebeling Peter R , Franek Edward , Yang Yu-ching , Egbuna Ogo I , Boonen Steven , Miller Paul D
Published: April 2011

The incidences of osteoporosis and chronic kidney disease (CKD) both increase with increasing age, yet there is a paucity of data on treatments for osteoporosis in the setting of impaired kidney function. We examined the efficacy and safety of denosumab (DMAb) among subjects participating in the Fracture Reduction Evaluation of Denosumab in Osteoporosis Every 6 Months (FREEDOM) Study. We estimated creatinine clearance (eGFR) using Cockcroft-Gault and classified levels of kidney function using the modified National Kidney Foundation classification of CKD. We examined incident fracture rates; changes in bone mineral density (BMD), serum calcium, and creatinine; and the incidence of adverse events after 36 months of follow-up in subjects receiving DMAb or placebo, stratified by level of kidney function. We used a subgroup interaction term to determine if there were differences in treatment effect by eGFR. Most (93%) women were white, and the mean age was 72.3 ± 5.2 years; 73 women had an eGFR of 15 to 29 mL/min; 2817, between 30 to 59 mL/min; 4069, between 60 to 89 mL/min, and 842 had an eGFR of 90 mL/min or greater. None had stage 5 CKD. Fracture risk reduction and changes in BMD at all sites were in favor of DMAb. The test for treatment by subgroup interaction was not statistically significant, indicating that treatment efficacy did not differ by kidney function. Changes in creatinine and calcium and the incidence of adverse events were similar between groups and did not differ by level of kidney function. It is concluded that DMAb is effective at reducing fracture risk and is not associated with an increase in adverse events among patients with impaired kidney function. © 2011 American Society for Bone and Mineral Research
El Niño/Southern Oscillation behaviour since 1871 as diagnosed in an extended multivariate ENSO index (MEI.ext)
Authors: Wolter Klaus , Timlin Michael S.
Published: April 2011

El Niño/Southern Oscillation (ENSO) remains the most important coupled ocean–atmosphere phenomenon to cause global climate variability on seasonal to interannual time scales. This paper addresses the need for a reliable ENSO index that allows for the historical definition of ENSO events in the instrumental record back to 1871. The Multivariate ENSO Index (MEI) was originally defined as the first seasonally varying principal component of six atmosphere–ocean (COADS) variable fields in the tropical Pacific basin. It provides for a more complete and flexible description of the ENSO phenomenon than single variable ENSO indices such as the SOI or Niño 3.4 SST. Here we describe our effort to boil the MEI concept down to its most essential components (based on SLP, SST) to enable historical analyses that more than double its period of record to 1871–2005. The new MEI.ext confirms that ENSO activity went through a lull in the early‐ to mid‐20th century, but was just about as prevalent one century ago as in recent decades. We diagnose strong relationships between peak amplitudes of ENSO events and their duration, as well as between their peak amplitudes and their spacing (periodicity). Our effort is designed to help with the assessment of ENSO conditions through as long a record as possible to be able to differentiate between ‘natural’ ENSO behaviour in all its rich facets, and the ‘Brave New World’ of this phenomenon under evolving GHG‐related climate conditions. So far, none of the behaviour of recent ENSO events appears unprecedented, including duration, onset timing, and spacing in the last few decades compared to a full century before then. Copyright © 2011 Royal Meteorological Society
Effect of center of pressure modulation on knee adduction moment in medial compartment knee osteoarthritis
Authors: Haim Amir , Wolf Alon , Rubin Guy , Genis Yulya , Khoury Mona , Rozen Nimrod
Published: April 2011

The knee adduction moment (KAM) provides a major contribution to the elevated load in the medial compartment of the knee. An abnormally high KAM has been linked with the progression of knee osteoarthritis (OA). Footwear‐generated biomechanical manipulations reduce the magnitude of this moment by conveying a more laterally shifted trajectory of the foot's center of pressure (COP), reducing the distance between the ground reaction force and the center of the knee joint, thus lowering the magnitude of the torque. We sought to examine the outcome of a COP shift in a cohort of female patients suffering from medial knee OA. Twenty‐two female patients suffering from medial compartment knee OA underwent successive gait analysis testing and direct pedobarographic examination of the COP trajectory with a foot‐worn biomechanical device allowing controlled manipulation of the COP. Modulation of the COP coronal trajectory from medial to lateral offset resulted in a significant reduction of the KAM. This trend was demonstrated in subjects with mild‐to‐moderate OA and in patients suffering from severe stages of the disease. Our results indicate that controlled manipulation of knee coronal kinetics in individuals suffering from medial knee OA can be facilitated by customized COP modification. © 2011 Orthopaedic Research Society Published by Wiley Periodicals, Inc. J Orthop Res 29:1668–1674, 2011
The clinical use of indocyanine green as a near‐infrared fluorescent contrast agent for image‐guided oncologic surgery
Authors: Schaafsma Boudewijn E. , Mieog J. Sven D. , Hutteman Merlijn , van der Vorst Joost R. , Kuppen Peter J.K. , Löwik Clemens W.G.M. , Frangioni John V. , van de Velde Cornelis J.H. , Vahrmeijer Alexander L.
Published: April 2011

Optical imaging using near‐infrared (NIR) fluorescence provides new prospects for general and oncologic surgery. ICG is currently utilised in NIR fluorescence cancer‐related surgery for three indications: sentinel lymph node (SLN) mapping, intraoperative identification of solid tumours, and angiography during reconstructive surgery. Therefore, understanding its advantages and limitations is of significant importance. Although non‐targeted and non‐conjugatable, ICG appears to be laying the foundation for more widespread use of NIR fluorescence‐guided surgery. J. Surg. Oncol. 2011; 104:323–332. © 2011 Wiley‐Liss, Inc.
The prevalence of mitochondrial mutations associated with aminoglycoside‐induced sensorineural hearing loss in an NICU population
Authors: Ealy Megan , Lynch Katherine A. , Meyer Nicole C. , Smith Richard J.H.
Published: April 2011

Several mitochondrial DNA variants increase risk for developing sensorineural hearing loss following exposure to aminoglycoside antibiotics, a particular concern in the premature infant population, as many of these babies spend time in neonatal intensive care units and are treated with aminoglycosides. To determine the relative prevalence of five mitochondrial DNA variants in the 12S rRNA gene, MT‐RNR1, we genotyped 703 neonatal intensive care unit patients and 1,473 individuals from the general Iowa population. We found that the aggregate frequency of these variants (∼1.8%) was comparable between populations. Although no hearing loss was detected by newborn hearing screens in the at‐risk patients, these neonatal intensive care unit graduates have an increased life‐time risk for developing aminoglycoside‐induced deafness.
Correlation of asymmetric facial growth with deviated nasal septum
Authors: Kim Yong Min , Rha Ki‐Sang , Weissman Joshua D. , Hwang Peter H. , Most Sam P.
Published: April 2011

Objectives/Hypothesis:

To evaluate the correlation between growth differences of the face and nasal septal deviation, and to evaluate whether developmental differences of the face have an effect on nontraumatic nasal septal deviation (DNS).

Study Design:

Retrospective study.

Methods:

Twenty‐five patients with DNS who underwent facial aesthetic surgery and had an ostiomeatal unit‐computed tomography (OMU‐CT) scan and photos for facial analysis were included in the study. Coronal views of the OMU‐CT scan where the nasal septum was most severely deviated were selected and from which five parameters (angle of septal deviation [ASD], angle of nasal floor [ANF], angle of lateral nasal wall [ALW], angle of inferior turbinate [AIT], and width of IT [WIT]) were measured. Preoperative frontal views of the patients were analyzed by comparing the distances between the following points on both sides of the faces: midsagittal plane to Zygion (MSP‐Zy), Glabella to Exocanthion (G‐Ex), Exocanthion to Cheilion (Ex‐Ch), and Zygion to Cheilion (Zy‐Ch).

Results:

The differences between the right and left MSP‐Zy, G‐Ex, and Ch‐Zy distance were significantly associated with the direction of septal deviation. The difference between the right and left AIT and WIT were also significantly associated with the direction of septal deviation. Using bivariate correlation, it was found that the absolute difference between the right and left MSP‐Zy, G‐Ex, and WIT showed significant correlation with the amount of septal deviation.

Conclusions:

We demonstrate that there is a strong relationship between deviated nasal septum and facial growth asymmetry.
Synthesis and Thin Film Phase Behaviour of Functional Rod‐Coil Block Copolymers Based on Poly(para‐phenylenevinylene) and Poly(lactic acid)
Authors: Braun Christoph H. , Schöpf Benjamin , Ngov Chheng , Brochon Cyril , Hadziioannou Georges , Crossland Edward J. W. , Ludwigs Sabine
Published: April 2011

We report the synthesis of a series of block copolymers consisting of a rod‐like semiconducting poly(2,5‐di(2′‐ethylhexyloxy)‐1,4‐phenylenevinylene) (DEH‐PPV) block and a flexible poly(lactic acid) (PLA) block that can be selectively degraded under mild conditions. Such selectively degradable block copolymers are designed as self‐assembling templates for bulk heterojunction donor–acceptor layers in organic solar cells. A lamellar microphase‐separated domain structure was identified for block copolymers with PLA volume fractions between 29 and 79% in bulk and thin films using SAXS, TEM, and AFM. Depending on the ratio of the two blocks we find either lamellae oriented parallel or perpendicular to the substrate in thin films.

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A prediction method for endurance of carburized components based on fatigue of corresponding material states with different carbon contents
Authors: Thumser R. , Kleemann S. , Diemar A. , Kleemann A. , Bergmann J. W.
Published: April 2011

Carburizing generates different material properties and residual stresses in the carburized layer. A material mechanics based model for endurance prediction of carburized steel components has been developed, in which thin walled tubes are used under cyclic internal and monotonic external pressures allow the determination of the material properties of the carburized layers. An unexpected independence of endurance and mean stress sensitivity from carbon content and hardness has been found, contrary to existing scientific knowledge. Component like specimens were tested to validate the endurance prediction model. The deviations of the predictions from the experiment are in the range of ±8 percent.
Modeling and fatigue assessment of weld start‐end locations based on the effective notch stress approach
Authors: Malikoutsakis M. , Savaidis G.
Published: April 2011

The present paper contains a methodology for modeling and life assessment of fatigue loaded welded components providing distinct weld start and end locations. The proposed methodology follows the IIW recommendation regarding modeling and finite element meshing of weld toe and root by means of an effective notch radius and uses the corresponding Wöhler curve (FAT class) to assess the durability. Geometrical singularities and, therewith, numerical discontinuities, can be overcome especially when 3D weld root problems are treated. The fatigue life assessment is performed on the basis of normal stresses acting at the failure‐critical weld toe and root locations. Comprehensive experimental database containing stress and fatigue life results derived from motor truck's hypoid rear axles providing complex 3D welds subject to vertical, longitudinal, and torsional loading is used to verify the calculation accuracy of the proposed methodology. The agreement between experimentally determined and calculated fatigue results is satisfactory.
Local limit loads in components with competing failure locations
Authors: Thumser R.
Published: April 2011

The plastic limit load is an important feature of the S‐N curve. The classical way of plastic limit load calculation using elastic‐ideal plastic material behaviour is restricted to one location of the component. Complex components normally have several fatigue critical locations, for all of them the local plastic limit loads has to be determined. By the classical way the plastic limit load can be evaluated only for one of them. A new method is presented. The local plastic notch factor Kp and the corresponding plastic limit loads are calculated applying Neuber's rule to FE calculations with plastic hardening material. The new method is validated on the basis of six different notched specimens. The need and capability is exemplarily shown on a specimen with two competing failure locations.
Should treatment for Parkinson's disease start immediately on diagnosis or delayed until functional disability develops?
Authors: Clarke Carl E. , Patel Smitaa , Ives Natalie , Rick Caroline , Wheatley Keith , Gray Richard
Published: April 2011

Background:

Evidence from clinical trials with monoamine oxidase type B inhibitors (TEMPO, ADAGIO and DATATOP) and levodopa (ELLDOPA) suggests that Parkinson's disease patients may benefit from treatment being commenced immediately on diagnosis rather than waiting for functional disability to develop, as is traditional clinical practice.

Methods:

We performed a narrative literature review and meta‐analysis of delayed‐start design trials in Parkinson's disease.

Results:

There was inconsistency in the results of the two rasagiline delayed‐start design trials, with early treatment with a 2 mg dose significantly superior in the TEMPO trial, but the 1 mg dose significantly better in the ADAGIO trial, making interpretation difficult. Further, the benefits of immediate treatment were small in terms of total unified Parkinson's disease rating scale scores, with a mean difference of 0.91 units (95% confidence interval 0.01, 1.80; P=0.05) in a meta‐analysis of the TEMPO and ADAGIO delayed‐start design trials. Such small differences are unlikely to be of clinical relevance. There is also little information on whether immediate treatment has a beneficial effect on patient quality of life with an acceptable adverse reaction profile, and we have no data on whether imediate treatment is cost‐effective.

Discussion:

Based on the evidence available, changing clinical practice to immediate therapy on diagnosis is not warranted and further trials are needed. © 2011 Movement Disorder Society
Avoiding false‐negative nerve conduction study in ulnar neuropathy at the elbow
Authors: Won Sun Jae , Yoon Joon Shik , Kim Jun Yeon , Kim Sei Joo , Jeong Jin Seok
Published: April 2011

Introduction:

Ulnar nerve displacement at the elbow causes overestimation of nerve conduction velocity. We hypothesized that this overestimation may cause false‐negative results when the American Association of Neuromuscular and Electrodiagnostic Medicine (AANEM) diagnostic criteria are used.

Methods:

We investigated 9 cases of ulnar neuropathy at the elbow, all having ulnar nerve displacement confirmed by ultrasonography and meeting none or just one of the AANEM criteria with distance measurement by anatomic landmarks. First, the distance across the elbow segment was measured by anatomic landmarks, and then it was re‐estimated by ultrasonography.

Results:

Overestimated ulnar conduction velocity was corrected by 7.9 m/s. Three cases met none of the AANEM criteria before correction. After correction of overestimation, all cases met two of the AANEM criteria.

Conclusion:

This study highlights the importance of using ultrasonography to confirm the possibility of ulnar nerve displacement, especially when electrodiagnostic findings do not meet AANEM criteria in patients with suspected UNE. Muscle Nerve, 2011
Acute clinical onset chronic inflammatory demyelinating polyneuropathy in a dog
Authors: Molín Jéssica , Márquez Mercedes , Raurell Xavier , Matiasek Kaspar , Ferrer Isidre , Pumarola Martí
Published: April 2011

We report a case of acute‐onset ambulatory paraparesis with electrophysiological abnormalities compatible with axonal and demyelinating lesions in a Rottweiler dog. Although the clinical findings were compatible with acute canine idiopathic polyneuropathy, postmortem investigations revealed a chronic demyelinating polyneuropathy affecting the nerve roots. Due to the combination of acute clinical presentation and chronic pathologic features, this case is consistent with the acute‐onset form of chronic inflammatory demyelinating polyneuropathy (A‐CIDP). Muscle Nerve 44: 441–443, 2011
Pentostatin for treatment of refractory autoimmune lymphoproliferative syndrome
Authors: Bajwa Rajinder , Savelli Stephanie , Gross Thomas
Published: April 2011

Autoimmune lymphoproliferative syndrome (ALPS), a disorder of programmed cell death, could be due to a congenital defect in the Fas signaling pathway or other pathways for apoptosis. Most cases present with lymphoproliferation and certain autoimmune features such as thrombocytopenia, neutropenia, and anemia are due to excessive production of antibodies by B lymphocytes. Majority of cases present within the first few years of life. We report a case of ALPS presenting at birth which was refractory to splenectomy and immunosuppressive therapy, but responded to pentostatin followed by hematopoietic stem cell transplantation (HSCT). Pediatr Blood Cancer 2011; 57: 336–337. © 2011 Wiley‐Liss, Inc.
Neurocognitive outcomes in pediatric and adolescent patients with central nervous system germinoma treated with a strategy of chemotherapy followed by reduced‐dose and volume irradiation
Authors: O'Neil Sharon , Ji Lingyun , Buranahirun Cathliyn , Azoff Jaye , Dhall Girish , Khatua Soumen , Patel Sunita , Panigrahy Ashok , Borchert Mark , Sposto Richard , Finlay Jonathan
Published: April 2011

Background

Evaluation of neurocognitive outcomes after a treatment strategy of chemotherapy followed by reduced‐dose and volume irradiation for primary central nervous system (CNS) germinoma.

Methods

Neuropsychological evaluations including measures of verbal and nonverbal intellectual functioning, working memory, processing speed, verbal and nonverbal memory, executive functioning, depression, anxiety, and social functioning were analyzed for all patients (N = 20) with histologically diagnosed CNS germinoma diagnosed at our institution between 2003 and 2009. All 20 patients underwent at least one neuropsychological evaluation, 14 patients had at least two evaluations, 7 patients had at least three, and 2 had four, generating a total of 43 test batteries at a mean of 3.0 years from diagnosis.

Results

The 20 patients performed as a group in the average range on all neurocognitive measures administered when compared to the nonmedical normative group. No decline over time was indicated on any of the neurocognitive measures. An improvement over time was indicated for nonverbal reasoning, nonverbal memory, processing speed, working memory, response inhibition, and cognitive flexibility. No significant differences were found by tumor location, age at diagnosis, or hydrocephalus at presentation.

Conclusions

For pediatric and adolescent patients with newly diagnosed CNS germinoma, modest chemotherapy followed by reduced dose ventricular field irradiation with simultaneous integrated boost to the primary site, is associated with preservation of neurocognitive, social and emotional functioning. Pediatr Blood Cancer 2011; 57: 669–673. © 2011 Wiley‐Liss, Inc.
Profiling the chlorogenic acids of Rudbeckia hirta, Helianthus tuberosus, Carlina acaulis and Symphyotrichum novae‐angliae leaves by LC‐MSn
Authors: Jaiswal Rakesh , Deshpande Sagar , Kuhnert Nikolai
Published: April 2011

Introduction

Chlorogenic acids (CGAs) are a family of esters formed between quinic acid and certain cinnamic acids, most commonly caffeic, p‐coumaric and ferulic acid. They show a variety of biological activities like antioxidant, anti‐inflammatory, anti‐HIV, anti‐HBV and inhibition of mutagenesis and carcinogenesis, and are considered to be beneficial to human health. We have selected well‐established plants of Asteraceae family and these are used in folk medicines as antivirals.

Objective

Investigating the CGA profile of anti‐viral herbal remedies, we aim at identifying selected chlorogenic acids commonly encountered in these plants in order to identify suitable candidates for anti‐viral screening. It should be noted that neuroaminidase inhibitors, recently introduced into the clinical practice as Tamiflu or Relenza, bear a remarkable structural similarity to CGAs, suggesting potentially a similar mode of action.

Methodology

Methanolic extracts were used for LC‐MS analysis. The LC equipment with DAD detector was interfaced with a high‐resolution MicroTOF mass spectrometer for molecular formula assignment and an ion trap mass spectrometer for assignment of CGA regiochemistry based on characteristic fragmentation patterns. For the identification of cis cinnamoylquinic acids, extracts were treated with UV‐irradiation.

Results

A series of CGAs were identified by their tandem mass spectra and retention times. We also found that diacyl CGAs containing cis isomer of cinnamic acids have the same tandem MS spectra as those containing the trans isomer.

Conclusion

In this study, all the CGAs present in the leaves of Rudbeckia hirta, Helianthus tuberosus, Carlina acaulis and Symphyotrichum novae‐angliae were identified qualitatively to their regioisomeric level without any purification or isolation, and assignment was based on their LC‐MSn behaviour and the change in the intensity after the UV‐irradiation. A series of CGAs common to these anti‐viral herbal remedies was identified, which will in the future be selected for further detailed biological screening. Copyright © 2011 John Wiley & Sons, Ltd.
Size‐dependent optical properties of transparent, spin‐coated polystyrene/ZnO nanocomposite films
Authors: Jeeju Pullarkat P , Sajimol Augustine M , Sreevalsa Vallath G , Varma Sreekanth J , Jayalekshmi S
Published: April 2011

Zinc oxide (ZnO) nanoparticles are synthesized using a simple chemical method at room temperature. A variation in molar concentration of the precursor, potassium hydroxide, from 0.25 to 0.01 mol L−1 is accompanied by a decrease in the average size of the nanoparticles. These nanoparticles are used for the preparation of polystyrene/ZnO nanocomposite films using the spin‐coating technique. These films are found to be highly transparent throughout the visible region and absorb UV light in the region from 395 to190 nm, almost covering the near and middle UV ranges (400 to 200 nm). This observation highlights the possible prospects of these films in UV shielding applications. The wavelength corresponding to the onset of UV absorption is found to be blue shifted with a decrease in size of the ZnO particles in the composite films due to confinement effects. The photoluminescence spectra of the composite films also change as a function of particle size. The emissions at longer wavelength due to defects and impurity‐related states in ZnO are almost quenched as a result of surface modification by the polymer matrix. The observed band‐gap enlargement with a decrease in size of the ZnO particles in the composite films is significant for band‐gap engineering of nanoparticles for various applications. Copyright © 2011 Society of Chemical Industry
Multi‐Scale Investigation of a Colloid Micro‐Propulsion System
Authors: Morris Trevor , Forget Martin , Malardier‐Jugroot Cecile , Jugroot Manish
Published: April 2011

Electric propulsion is highly efficient for both deep‐space and near‐earth applications and it is an excellent candidate for small satellites. A colloidal electrostatic thruster for small spacecrafts is investigated in the present paper. A multi‐disciplinary approach (encompassing several scales of modelling: fluid, particle trajectory and molecular modelling) is adopted in order to gain an increased understanding of complex underlying physical processes. The governing factors are accessed in order to obtain the onset and maintenance of a focused beam of droplets or ions. The trajectories and characteristics of the droplets and ions are investigated and multi‐electrode configurations are parameterized by simulations. The flow from the capillary needle, just before the droplets are formed, is also investigated by fluid methods. The molecular modelling provides interesting information on the different modes of emission from the perspective of the stability of the ions. The multi‐scale results obtained are fully discussed and the valuable insights provided by the simulations are also currently fully helping in the design of a laboratory model of an electric micro‐propulsion system for small spacecrafts.

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Binding to the open conformation of HIV‐1 protease
Authors: Lexa Katrina W. , Carlson Heather A.
Published: April 2011

A recent crystal structure of HIV‐1 protease (HIVp) was the first to experimentally observe a ligand targeting an open‐flap conformation. Researchers studying a symmetric pyrrolidine inhibitor found that two ligands cocrystallized with the protease, forcing an unusual configuration and unique crystallographic contacts. One molecule is centered in the traditional binding site (α pose) and the other binds between the flaps (β pose). The ligands stack against each other in a region termed the “eye” site. Ligands bound to the eye site should prevent flap closure, but it is unclear if the pyrrolidine inhibitors or the crystal packing are causing the open state. Molecular dynamics simulations were used to examine the solution‐state behavior of three possible binding modes: the ternary complex of HIVp+αβ and the binary complexes, HIVp+α and HIVp+β. We show that HIVp+α is the most stable of the three states. During conformational sampling, α takes an asymmetric binding pose, with one naphthyl ring occupying the eye site and the other reoriented down to occupy positions seen with traditional inhibitors. This finding supports previous studies that reveal a requirement for asymmetric binding at the eye site. In fact, if the α pose is modified to splay both naphthyl rings across the binding site like traditional inhibitors, one ring consistently flips to occupy the eye site. Our simulations reveal that interactions to the eye site encourage a conformationally restrained state, and understanding those contacts may aid the design of ligands to specifically target alternate conformations of the protease. Proteins 2011; © 2011 Wiley‐Liss, Inc.
Increased toxicity of Bacillus thuringiensis Cry3Aa against Crioceris quatuordecimpunctata, Phaedon brassicae and Colaphellus bowringi by a Tenebrio molitor cadherin fragment
Authors: Gao Yulin , Jurat‐Fuentes Juan Luis , Oppert Brenda , Fabrick Jeffrey A , Liu Chenxi , Gao Jianhua , Lei Zhongren
Published: April 2011

BACKGROUND: Biopesticides containing Cry insecticidal proteins from the bacterium Bacillus thuringiensis (Bt) are effective against many lepidopteran pests, but there is a lack of Bt‐based pesticides for efficient control of important coleopteran pests. Based on the reported increase in Bt toxin oligomerization by a polypeptide from the Cry3Aa receptor cadherin in Tenebrio molitor (Coleoptera: Tenebrionidae), it was hypothesized that this cadherin peptide, rTmCad1p, would enhance Cry3Aa toxicity towards coleopteran larvae. To test this hypothesis, the relative toxicity of Cry3Aa, with or without rTmCad1p, against damaging chrysomelid vegetable pests of China was evaluated.

RESULTS: Cry3Aa toxicity was evaluated in the spotted asparagus beetle (Crioceris quatuordecimpunctata), cabbage leaf beetle (Colaphellus bowringi) and daikon leaf beetle (Phaedon brassicae). To assess the effect of rTmCad1p on Cry3Aa toxicity, neonate larvae were fed Cry3Aa toxin alone or in combination with increasing amounts of rTmCad1p. The data demonstrated that Cry3Aa toxicity was significantly increased in all three vegetable pests, resulting in as much as a 15.3‐fold increase in larval mortality.

CONCLUSION: The application of rTmCad1p to enhance Cry3Aa insecticidal activity has potential for use in increasing range and activity levels against coleopteran pests displaying low susceptibility to Bt‐based biopesticides. Copyright © 2011 Society of Chemical Industry
Effects of disease control by fungicides on greenhouse gas emissions by UK arable crop production
Authors: Hughes David J , West Jonathan S , Atkins Simon D , Gladders Peter , Jeger Michael J , Fitt Bruce DL
Published: April 2011

BACKGROUND: The UK government has published plans to reduce UK agriculture's greenhouse gas (GHG) emissions. At the same time, the goal of global food security requires an increase in arable crop yields. Foliar disease control measures such as fungicides have an important role in meeting both objectives.

RESULTS: It is estimated that UK winter barley production is associated with GHG emissions of 2770 kg CO2 eq. ha−1 of crop and 355 kg CO2 eq. t−1 of grain. Foliar disease control by fungicides is associated with decreases in GHG emissions of 42–60 kg CO2 eq. t−1 in UK winter barley and 29–39 kg CO2 eq. t−1 in UK spring barley. The sensitivity of these results to the impact of disease control on yield and to variant GHG emissions assumptions is presented. Fungicide treatment of the major UK arable crops is estimated to have directly decreased UK GHG emissions by over 1.5 Mt CO2 eq. in 2009.

CONCLUSION: Crop disease control measures such as fungicide treatment reduce the GHG emissions associated with producing a tonne of grain. As national demand for food increases, greater yields as a result of disease control also decrease the need to convert land from non‐arable to arable use, which further mitigates GHG emissions. Copyright © 2011 Society of Chemical Industry
Genetic study of Mediterranean and South American populations of tomato leafminer Tuta absoluta (Povolny, 1994) (Lepidoptera: Gelechiidae) using ribosomal and mitochondrial markers
Authors: Cifuentes Dina , Chynoweth Robert , Bielza Pablo
Published: April 2011

BACKGROUND: Before its introduction into Europe at the end of 2006, Tuta absoluta (Povolny, 1994) was confined solely to South America. Currently, this invasive pest is well established in various European and Mediterranean countries, causing important economic losses to tomato (Lycopersicon esculentum Mill.) crops. In order to study the genetic variability of this pest, 23 Mediterranean and ten native South American populations were analysed with nuclear ribosomal DNA (rDNA) and mitochondrial DNA (mtDNA) markers.

RESULTS: The internal transcribed spacers 1 (ITS1) and 2 (ITS2) of rDNA and a fragment in the mtDNA gene encoding cytochrome oxidase I (COI) were PCR amplified and sequenced in T. absoluta. Sequence analyses consistently revealed neither intrapopulation nor interpopulation variation in either genomic region.

CONCLUSIONS: High genetic homogeneity was detected in T. absoluta populations from the Mediterranean Basin and South America, based on mtCOI and ITS rDNA sequence analysis. A single genetic type was identified in this pest. Copyright © 2011 Society of Chemical Industry
Structure–activity relationship study of antioxidative peptides by QSAR modeling: the amino acid next to C‐terminus affects the activity
Authors: Li Yao‐Wang , Li Bo , He Jiguo , Qian Ping
Published: April 2011

Screening, isolation and in vitro assays have been used for characterization of antioxidative peptides derived from food proteins, and incompatible deductions of structural characteristics derived from the isolated peptides have been brought forward. However, there is still little information concerning the structure‐activity relationship of antioxidative peptides. QSAR modeling was performed, respectively, on synthetic tripeptides and tetrapeptides related to LLPHH. According to cumulative squared multiple correlation coefficients (R2), cumulative cross‐validation coefficients (Q2) and relative standard deviation for calibration set (RSDc), two credible models for tripeptide and tetrapeptide databases, respectively, have been built with partial least squares (PLS) regression (R2 for models of tripeptide and tetrapeptide are 0.744 and 0.943, Q2 are 0.631 and 0.414, and RSDc are 0.323 and 0.111, respectively). Meanwhile, according to the cumulative multiple correlation coefficient for the predictive set ($R_{\rm {ext}}^{2}$) and the relative standard deviation for the predictive set (RSDp), the predictive ability of the model for tripeptides also is excellent ($R_{\rm {ext}}^{2}$ and RSDp are 0.719 and 0.450, respectively). Hydrogen bond property and hydrophilicity of the amino acid residue next to the C‐terminus, and the hydrophobicity as well as electronic propertyof the N‐terminus are more significant; meanwhile, the electronic property of the C‐terminus is beneficial for antioxidant activity. The structural characteristics we found are very useful in understanding and predicting the peptide structures responsible for activity and development of functional foods with peptides as active compounds, or antioxidative peptides as alternatives to other antioxidants. Copyright © 2011 European Peptide Society and John Wiley & Sons, Ltd.
Synthesis of the orthogonally protected amino alcohol Phaol and analogs
Authors: Nelissen Jo , Nuyts Koen , Dehaen Wim , De Borggraeve Wim M.
Published: April 2011

The development of a multigram synthesis of the orthogonally protected amino acid‐derived Phaol [2‐{[(2S)‐2‐amino‐3‐phenylpropyl]amino}ethanol] is described. The goal of this work is to synthesize an orthogonally protected Phaol in a multigram scale up to 10 g (Cbz‐Phaol), so it can be used in solution‐based peptide synthesis of peptaibols. Two synthetic schemes were proposed and examined. Between the reduction‐coupling and the coupling‐reduction scheme, the latter gave the best results. A two‐step synthesis affords easily purifiable products. Several analogs were synthesized using this methodology. All the molecules were orthogonally protected, so that they can be used in peptide synthesis. Deprotection posed no problems. Copyright © 2011 European Peptide Society and John Wiley & Sons, Ltd.
Synthesis, preferred conformation, protease stability, and membrane activity of heptaibin, a medium‐length peptaibiotic
Authors: De Zotti Marta , Biondi Barbara , Peggion Cristina , Park Yoonkyung , Hahm Kyung‐Soo , Formaggio Fernando , Toniolo Claudio
Published: April 2011

The medium‐length peptaibiotics are characterized by a primary structure of 14–16 amino acid residues. Despite the interesting antibiotic and antifungal properties exhibited by these membrane‐active peptides, their exact mechanism of action is still unknown. Here, we present our results on heptaibin, a 14‐amino acid peptaibiotic found to exhibit antimicrobial activity against Staphylococcus aureus. We carried out the very challenging synthesis of heptaibin on solid phase and a detailed conformational analysis in solution. The peptaibiotic is folded in a mixed 310‐/α‐helix conformation which exhibits a remarkable amphiphilic character. We also find that it is highly stable toward degradation by proteolytic enzymes and nonhemolytic. Finally, fluorescence leakage experiments using small unilamellar vesicles of three different compositions revealed that heptaibin, although uncharged, is a selective compound for permeabilization of model membranes mimicking the overall negatively charged surface of Gram‐positive bacteria. This latter finding is in agreement with the originally published antimicrobial activity data. Copyright © 2011 European Peptide Society and John Wiley & Sons, Ltd.
Peptide synthesis ‘in water’ by a solution‐phase method using water‐dispersible nanoparticle Boc‐amino acid
Authors: Hojo Keiko , Ichikawa Hideki , Onishi Mare , Fukumori Yoshinobu , Kawasaki Koichi
Published: April 2011

Regulatory pressure has compelled the chemical manufacturing industry to reduce the use of organic solvents in synthetic chemistry, and there is currently a strong focus on replacing these solvents with water. Here, we describe an efficient in‐water solution‐phase peptide synthesis method using Boc‐amino acids. It is based on a coupling reaction utilizing suspended water‐dispersible nanoparticle reactants. Using this method, peptides were obtained in good yield and with high purity. Copyright © 2011 European Peptide Society and John Wiley & Sons, Ltd.
Isoflavones as Apoptosis Inducers in Human Hepatoma HuH‐7 Cells
Authors: Mansoor Tayyab A. , Ramalho Rita M. , Luo Xuan , Ramalhete Cátia , Rodrigues Cecília M. P. , Ferreira Maria‐José U.
Published: April 2011

Nine flavonoids isolated from the ethyl acetate extract of Pycnanthus angolensis were assayed for their potential apoptosis induction activities in human hepatoma HuH‐7 cells. These flavonoids include eight isoflavones, namely irilone (1), tectorigenine (2), formononetin (3), genistein (4), 2′‐hydroxybiochanin A (5), mixture of biochanin A (6) and prunetin (7), and 4′,7‐dihydroxy‐2′‐methoxyisoflavan (8), and the flavanone liguiritigentin (9). Their chemical structures were characterized by spectroscopic methods including 2D NMR experiments. Methodology for cell death detection included the LDH assay, Hoechst staining, TUNEL staining and general caspase‐3‐like activity assay. The compounds tested showed higher apoptosis induction profiles in HuH‐7 cells compared with the control. Caspase activity assays confirmed the apoptosis inducing activity of these flavonoids. Copyright © 2011 John Wiley & Sons, Ltd.
Nanosilver Migrated into Food‐Simulating Solutions from Commercially Available Food Fresh Containers
Authors: Huang Yanmin , Chen Shuxiang , Bing Xin , Gao Cuiling , Wang Tian , Yuan Bo
Published: April 2011

Manufacturers of food fresh containers use nanosilver as an antimicrobial agent, but the safe impacts of nanosilver release from commercial products are unknown. The nanoparticles that migrate from the consumer products should be determined to assess the safety and/or risks of nanotechnology. This paper describes experimental work carried out on one kind of commercial food fresh container (polyethylene plastic bags). In the experiments, the range of temperatures was from room temperature (about 25°C) to 50°C, the range of time intervals was from 3 to 15 days, and the bags were filled with four kinds of food‐simulating solutions representing water, acid, alcohol and fatty foods, respectively. Microwave digestion method was used for sample pre‐treatment. The scanning electron microscopy and energy‐dispersive X‐ray (SEM/EDX) analysis was used to confirm the presence and morphology of nanosilver additives, and the atomic absorption spectroscopy (AAS) analysis was applied, showing that the commercial bags contained 100 μg (Ag)/g (plastic materials). Strong evidences from SEM/EDX and AAS analyses were found, indicating the migration of nanosilver from the polyethylene bags into food‐simulating solutions. The amount of nanosilver migration was observed as increasing with storage time and temperature. Copyright © 2011 John Wiley & Sons, Ltd.
Applications of CASSCF
Authors: Larsson Sven
Published: April 2011

Multiconfigurational wave functions are necessary in a number of applications such as breaking of bonds and curve crossing problems. One of the most important multiconfigurational methods is CASSCF. Three applications are discussed here: cis‐trans isomerization, as a reasonably simple curve crossing problem. Curve crossing connected to electron‐transfer contains the additional problem that the electronic interaction |Δ| may tend to zero. The electron pair transfer problem includes multiconfigurational wave functions and requires a very accurate calculation of the interaction between two configurations, the charged and spin‐coupled configurations. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3424–3430, 2011
PREDICTING RIVER DIATOM REMOVAL AFTER SHEAR STRESS INDUCED BY ICE MELTING
Authors: Bona F. , La Morgia V. , Falasco E.
Published: April 2011

The augmentation of fine particles and water velocity may have important effects on river biota, which have not been fully clarified. The aim of this study is to relate the removal of diatoms to changes in environmental variables during high‐stage flow in alpine streams.

To achieve this goal, we adopted a path analysis approach. We hypothesized a causal model relating diatom presence to environmental predictors, and we tested it against data collected in two alpine rivers in NW Italy (Aosta Valley): Dora di Veny, directly fed by glaciers of the M. Bianco massif, and Savara, fed by springs. Total suspended solids (TSS) and velocity values were much higher in Dora di Veny, with a maximum velocity of 2.9 m s−1 and a maximum TSS of 2180 mg L−1. Absence of epilithic diatoms was recorded only three times in Savara, whereas it occurred in roughly half the samples in Dora di Veny. Diatom recolonization after natural removal generally occurred in early autumn, with a dominance of tightly attached forms. According to our path model, the explanatory variables causally related to the presence/absence of diatoms were water velocity, TSS and river feeding. The model estimated both direct and indirect effect weights of water velocity, thus discriminating the respective roles of shear stress (velocity) and abrasion of the substrates/increased turbidity (TSS, partly mediated by velocity).

Our model allowed estimation of TSS and velocity threshold values and therefore inferences on the impact of physical alterations induced by natural or human causes. From a practical point of view, this may represent an applied outcome in the environmental impact assessment of engineering works and other human activities that could increase the TSS in rivers. Copyright © 2011 John Wiley & Sons, Ltd.