bluuebunny/crossref_metadata_2025 huggingface dataset:
Nuchal translucency thickness and outcome in chromosome translocation diagnosed in the first trimester
Authors: Sepulveda Waldo , Be Cecilia , Youlton Ronald , Carstens Eduardo , Reyes Marcelo
Published: January 2005

In order to determine the significance of nuchal translucency thickness on the subsequent natural history of first‐trimester fetuses with a chromosome translocation, seven consecutive cases diagnosed between 11 and 13 weeks of gestation were reviewed. Nuchal translucency measurements were successfully obtained before chorionic villus sampling (CVS) in all cases. Three fetuses had an unbalanced translocation and all were associated with increased nuchal translucency and multiple anomalies at the detailed second‐trimester scan. There were no survivors in this group. The remaining four fetuses had a balanced translocation; all had normal nuchal translucency thickness and no structural anomalies were detected in the second trimester. Three of these fetuses were born at ≥35 weeks of gestation and were phenotypically normal. However, an unexpected single fetal demise occurred in a dichorionic twin pregnancy at 28 weeks of gestation. It is concluded that nuchal translucency measurements provide important prognostic information on pregnancy outcome in first‐trimester fetuses with a chromosome translocation. In parents with a known balanced translocation, the detection of increased nuchal translucency at 11–14 weeks of gestation is associated with unbalanced translocations, structural anomalies and poor pregnancy outcome. Copyright © 2001 John Wiley & Sons, Ltd.
Mild pyelectasis
Authors: Chudleigh Trish
Published: January 2005

Mild pyelectasis is a common finding which is often incidental, with no significant long term sequelae. However, there is a small association with aneuploidy and postnatal renal pathology. In this paper the aetiology and prognosis are discussed and the management strategies described. Copyright © 2001 John Wiley & Sons, Ltd.
Non‒visualisations of the fetal bladder: aetiology and management
Authors: Wilcox D. T. , Chitty Lyn S.
Published: January 2005

Failure to detect a normally filled fetal bladder on ultrasound scanning can imply the presence of a serious urogenital abnormality. Detailed scanning may elicit the underlying pathology, but there may be complex anomalies present, the full extent of which often has to await the results of postnatal investigations. Management in a combined paediatric urology:fetal medicine clinic is recommended. Copyright © 2001 John Wiley & Sons, Ltd.
Two‐dimensional mapping as a tool for classification of green coffee bean species
Authors: Gil‐Agusti Maria Teresa , Campostrini Natascia , Zolla Lello , Ciambella Corrado , Invernizzi Carlo , Righetti Pier Giorgio
Published: January 2005

Two species of the genusCoffea,Coffea arabica(Colombia) andCoffea canephora(Indiano Robusta) were analysed by two‐dimensional (2‐D) maps in order to obtain fingerprints of the expressed polypeptide chains and to determine which ones would characterize the two species. Green beans were milled under liquid nitrogen. A dry powder was produced by three different extraction protocols aimed at eliminating interfering substances (polyphenols). A reduced powder was produced by two successive extractions performed in acetone. Trichloroacetic acid (TCA; 10% w/v) and β‐mercaptoethanol (0.07% v/v) in acetone were used for the first extraction (a) and 10% w/v TCA in acetone was used for the second extraction (b). Proteins were then solubilized in a solution (40 µLper1 mg powder) containing 7 Murea, 2 Mthiourea, 3% w/v 3‐(3‐cholamidopropyldimethyl‐amino)‐1‐propanesulfate, 1% v/v carrier ampholytes, 40 mMTris, 5 mMtributylphosphine and 10 mMacrylamide as alkylating agent. Following incubation at room temperature for 1 hour and centrifugation (7000 rpm for 20 minutes), the supernatant was used for 2‐D electrophoresis. The proteins were revealed by Sypro Ruby staining. Master maps of the five replicas of each species were compared by PDQuest analysis. The results of this differential proteome analysis were: sixteen proteins were expressed solely inC. canephora(var. Indiano Robusta) and five proteins were only found inC. arabica(var. Colombia). Another eight proteins were up‐regulated inC. canephora(var. Indiano Robusta) in comparison toC. arabica(var. Colombia) and one was down‐regulated in the same comparison. A number of these polypeptide chains were further characterized by mass spectrometry in the matrix‐assisted laser desorption/ionisation‐time of flight mode. Additionally, considering the low number of protein sequences of Coffea present in the databases we also investigated some spots with a more powerful tool, reversed phase‐high‐performance liquid chromatography‐electrospray ionisation‐tandem mass spectrometry, thus obtaining an internal peptide sequence. The general properties of the identified proteins are presented and discussed.
A proteomic tool for protein identification from tandem mass spectral data
Authors: Zhao Yupeng , Lin Yen‐Han
Published: January 2005

Instead of using the probability mean, a simple and yet effective heuristic approach was employed to treat experimentally obtained tandem mass spectrometry (MS/MS) data for protein identification. The proposed approach is based on the total number (T) of identified experimental MS/MS data. To warrant the subsequent ranking, the total number of identified b‐ and y‐type ions (Tb+y) must be greater than 50% of T. Peptides having the same T and Tb+y are either ranked by the contiguity of identified ions or discarded during identification. When compared to other protein identification tools, good agreement with the searched results was seen.
Identification of grass pollen allergens by two‐dimensional gel electrophoresis and serological screening
Authors: Corti Valeria , Cattaneo Angela , Bachi Angela , Rossi Renato E. , Monasterolo Giorgio , Paolucci Clara , Burastero Samuele E. , Alessio Massimo
Published: January 2005

Approximately 50% of allergic patients are sensitized against grass pollen allergens. The characterization of specific immunoglobulin E (IgE) reactivity to allergen components in pollen‐allergic patients is fundamental for clinical diagnosis and for immunotherapy. Complex allergen extracts are commonly used in diagnostic tests as well as in immunotherapy preparations, but their composition in single allergenic molecules is only partially known. Diagnostic tests which utilize recombinant or immuno‐purified allergens have been made available in clinical practice. They allow to obtain specific profiles of IgE reactivity, but the panel of available molecules is far from complete. Here, we used a proteomic approach in order to detect grass allergens from a natural protein extract. A five‐grass pollen extract used for diagnosis and immunotherapy was resolved by two dimensional gel electrophoresis (2‐DE), and assayed with 9 sera from pollen‐allergic patients whose sensitization profile was dissected by using IgE reactivity to recombinant allergens. 2‐DE immunoreactivity patterns were matched with IgE reactivity to identify protein spots as candidate allergens. Identity was confirmed by mass spectrometry analysis. We identified 6 out of 8 expected clinically relevant allergens in the natural grass extract. Moreover, we identified different molecular isoforms of single allergens, thus obtaining a more detailed profile of IgE reactivity. Some discrepancies in protein isoform profile and sera immunoreactivity between recombinant and native allergen 5 from Phleum pratense were observed and a new putative allergen was described. The proteomic approach applied to the analysis of a natural allergen allows the comprehensive evaluation of the sensitization profile of allergic patients and the identification of new allergens.
Protein identification from product ion spectra of peptides validated by correlation between measured and predicted elution times in liquid chromatography/mass spectrometry
Authors: Kawakami Takao , Tateishi Keita , Yamano Yuko , Ishikawa Takashi , Kuroki Kazuyuki , Nishimura Toshihide
Published: January 2005

Reversed‐phase liquid chromatography (LC) directly coupled with electrospray‐tandem mass spectrometry (MS/MS) is a successful choice to obtain a large number of product ion spectra from a complex peptide mixture. We describe a search validation program, ScoreRidge, developed for analysis of LC‐MS/MS data. The program validates peptide assignments to product ion spectra resulting from usual probability‐based searches against primary structure databases. The validation is based only on correlation between the measured LC elution time of each peptide and the deduced elution time from the amino acid sequence assigned to product ion spectra obtained from the MS/MS analysis of the peptide. Sufficient numbers of probable assignments gave a highly correlative curve. Any peptide assignments within a certain tolerance from the correlation curve were accepted for the following arrangement step to list identified proteins. Using this data validation program, host protein candidates responsible for interaction with human hepatitis B virus core protein were identified from a partially purified protein mixture. The present simple and practical program complements protein identification from usual product ion search algorithms and reduces manual interpretation of the search result data. It will lead to more explicit protein identification from complex peptide mixtures such as whole proteome digests from tissue samples.
Two‐dimensional electrophoretic profiling of normal human kidney glomerulus proteome and construction of an extensible markup language (XML)‐based database
Authors: Yoshida Yutaka , Miyazaki Kenji , Kamiie Junichi , Sato Masao , Okuizumi Seiji , Kenmochi Akihisa , Kamijo Ken'ichi , Nabetani Takuji , Tsugita Akira , Xu Bo , Zhang Ying , Yaoita Eishin , Osawa Tetsuo , Yamamoto Tadashi
Published: January 2005

To contribute to physiology and pathophysiology of the glomerulus of human kidney, we have launched a proteomic study of human glomerulus, and compiled a profile of proteins expressed in the glomerulus of normal human kidney by two‐dimensional gel electrophoresis (2‐DE) and identification with matrix‐assisted laser desorption / ionization‐time of flight mass spectrometry (MALDI‐TOF MS) and / or liquid chromatography‐tandem mass spectrometry (LC‐MS / MS). Kidney cortices with normal appearance were obtained from patients under surgical nephrectomy due to renal tumor, and glomeruli were highly purified by a standard sieving method followed by picking‐up under a phase‐contrast microscope. The glomerular proteins were separated by 2‐DE with 24 cm immobilized pH gradient strips in the 3–10 range in the first dimension and 26 × 20 cm sodium dodecyl sulfate polyacrylamide electrophoresis gels of 12.5% in the second dimension. Gels were silver‐stained, and valid spots were processed for identification through an integrated robotic system that consisted of a spot picker, an in‐gel digester, and a MALDI‐TOF MS and / or a LC‐MS / MS. From 2‐DE gel images of glomeruli of four subjects with no apparent pathologic manifestations, a synthetic gel image of normal glomerular proteins was created. The synthetic gel image contained 1713 valid spots, of which 1559 spots were commonly observed in the respective 2‐DE gels. Among the 1559 spots, 347 protein spots, representing 212 proteins, have so far been identified, and used for the construction of an extensible markup language (XML)‐based database. The database is deposited on a web site (http://www.sw.nec.co.jp/bio/rd/hgldb/index.html) in a form accessible to researchers to contribute to proteomic studies of human glomerulus in health and disease.
Expanding the proteome two‐dimensional gel electrophoresis reference map of human renal cortex by peptide mass fingerprinting
Authors: Magni Fulvio , Sarto Cecilia , Valsecchi Cristina , Casellato Stefano , Ferrero Bogetto Stefano , Bosari Silvano , Di Fonzo Andrea , Perego Roberto A. , Corizzato Matteo , Doro Giancarlo , Galbusera Carmen , Rocco Francesco , Mocarelli Paolo , Kienle Marzia Galli
Published: January 2005

Proteomics methodologies hold great promise in basic renal research and clinical nephrology. The classical approach for proteomic analysis couples two‐dimensional gel electrophoresis (2‐DE) with protein identification by mass spectrometry, to produce more global information regarding normal protein expression and alterations in different physiological and pathological states. In this report we have expanded the identification of proteins in the renal cortex, improving the previously published map to facilitate the study of different diseases affecting the human kidney. About 250 spots were analyzed by peptide mass fingerprinting, 89 proteins and 74 isoforms for some of them were identified and implemented in the normal human renal cortex 2‐DE reference map. This more comprehensive view of the proteome of the human renal cortex could be of invaluable help to the differential proteomic display of urological diseases.
Association of body composition and lung function in children with cystic fibrosis
Authors: Pedreira C.C. , Robert R.G.D. , Dalton V. , Oliver M.R. , Carlin J.B. , Robinson P. , Cameron F.J.
Published: January 2005

Survival in cystic fibrosis has improved significantly in the last 30 years, with major therapeutic goals of delaying the progressive loss of pulmonary function and maintaining normal growth. Dual‐energy X‐ray absorptiometry (DEXA) was performed in children with cystic fibrosis (CF) to assess both bone mineral density and body composition. We hypothesised that there would be an association between body composition and pulmonary function in children with CF. Fifty subjects with CF (28 males), mean age 12.7 years, participated in the study. Body composition was determined by DEXA. Body mass index (BMI) was calculated from the ratio of weight/height2 (kg/m2). Lung function was assessed by spirometry. Most patients (78%) had mild lung disease. The mean forced expired volume in 1 sec precent predicted (FEV1% predicted) for the 50 patients was 79.2% (range, 24–117%). There was a strong association between FEV1% predicted and BMI (R = 0.59, P = 0.0001). Fat‐free mass had positive association with pulmonary function tests (R = 0.30, P = 0.03). Although fat mass showed a positive correlation with pulmonary function, this association did not reach statistical significance. In our group of children with CF and mild lung disease, pulmonary function was more strongly associated with BMI than with fat and fat‐free mass. Pediatr Pulmonol. 2005; 39:276–280. © 2005 Wiley‐Liss, Inc.
Predictors of disease severity in children with asthma in Hartford, Connecticut
Authors: Ramsey Clare D. , Celedón Juan C. , Sredl Diane L. , Weiss Scott T. , Cloutier Michelle M.
Published: January 2005

Childhood asthma is a major public health problem in the United States, particularly among minority populations. The aim of our study was to examine the relationship among ethnicity, allergen sensitization, spirometric measures, and asthma severity in children with mild to severe asthma who received their medical care in Hartford, Connecticut. Four hundred thirty‐eight children aged 4–18 years who were enrolled in an asthma care program (Easy Breathing©) in Hartford and who were referred for spirometry and allergy skin testing participated in this cross‐sectional study. Risk factors for increased asthma severity as defined by National Asthma Education and Prevention Program (NAEPP) guidelines were determined using multinomial logistic regression. Of 438 children, 383 (87.4%) had mild to moderate asthma, and 292 (66.7%) had at least one positive skin test to allergens. Forced expiratory volume in 1 sec/forced vital capacity (FEV1/FVC) was significantly decreased in children with severe vs. mild asthma (80.7 vs. 87.3, respectively). In a multivariate analysis, predictors of severe asthma included African‐American ethnicity (odds ratio (OR) = 3.70, 95% confidence interval (CI) = 1.10–12.42), Puerto Rican ethnicity (OR = 3.55, 95% CI = 1.18–10.67), sensitization to cockroach allergen (OR = 4.34, 95% CI = 1.73–10.86), and decreased FEV1/FVC (OR for every 1% decrease in FEV1/FVC = 1.06, 95% CI = 1.02–1.11). In conclusion, among children with asthma in Hartford and its surrounding communities, predictors of disease severity included African‐American ethnicity, Puerto Rican ethnicity, sensitization to cockroach allergen, and decreased FEV1/FVC. Our findings suggest that FEV1/FVC is a useful indicator of asthma severity in children. Pediatr Pulmonol. 2005; 39:268–275. © 2005 Wiley‐Liss, Inc.
Effects of organosilicon pyrethroid‐like insecticides on nerve preparations of American cockroaches and crayfish
Authors: Nishimura Keiichiro , Okimoto Hiroshi
Published: January 2005

Quaternary organosilicon pyrethroid‐like ethers (five compounds) and alkanes (three compounds) were used for neurophysiological tests. Their activities in inducing repetitive firing in the central nervous cord of the American cockroach (Periplaneta americana) were evaluated by an extra‐cellular recording method. The ethers were more active than the corresponding alkanes. The ability of the compounds to cause conduction blockage was also measured using the same nerve preparations, but the effects were too weak to allow definitive activity values to be determined. The compounds prolonged the sodium tail‐current in the crayfish giant axon under voltage clamp conditions. The rate of decay of the tail‐current changed in parallel with the reported insecticidal activity against P americana. These findings indicated that tail‐current activity was the most useful nerve parameter in predicting insecticidal activity. Regression analysis of the numerical data together with those reported for other alkanes revealed that the higher the tail‐current activity, the higher the insecticidal activity when a structural feature and the hydrophobicity were considered separately. The insecticidal activity of the ethers was about seven‐fold higher than that of the alkanes with equivalent tail‐current activity and hydrophobicity. Variations in insecticidal activity were parabolically correlated with the hydrophobicity [(log P)opt = 9.1] when other factors were similar.

© 2001 Society of Chemical Industry
Toxicity and nicotinic acetylcholine receptor interaction of imidacloprid and its metabolites in Apis mellifera (Hymenoptera: Apidae)
Authors: Nauen Ralf , Ebbinghaus‐Kintscher Ulrich , Schmuck Richard
Published: January 2005

Acute oral and contact toxicity tests of imidacloprid, an insecticide acting agonistically on nicotinic acetylcholine receptors (nAChR), to adult honeybees, Apis mellifera L var carnica, were carried out by seven different European research facilities. Results indicated that the 48‐h oral LD50 of imidacloprid is between 41 and >81 ng per bee, and the contact LD50 between 49 and 102 ng per bee. The ingested amount of imidacloprid‐containing sucrose solution decreased with increasing imidacloprid concentrations and may be attributed to dose‐related sub‐lethal intoxication symptoms or to antifeedant responses. Some previously reported imidacloprid metabolites occuring at low levels in planta after seed dressing, ie olefine‐, 5‐OH‐ and 4,5‐OH‐imidacloprid, showed lower oral LD50 values (>36, >49 and 159 ng per bee, respectively) compared with the concurrently tested parent molecule (41 ng per bee). The urea metabolite and 6‐chloronicotinic acid (6‐CNA) exhibited LD50 values of >99 500 and >121 500 ng per bee, respectively.

The pharmacological profile of the [3H]imidacloprid binding site in honeybee head membrane preparations is consistent with that anticipated for a nAChR. IC50 values for the displacement of [3H]imidacloprid by several metabolites such as olefine, 5‐OH‐, 4,5‐OH‐imidacloprid, urea and 6‐CNA were 0.45, 24, 6600, >100 000, and >100 000 nM, respectively. Displacement of [3H]imidacloprid by imidacloprid revealed an IC50 value of 2.9 nM, thus correlating well with the observed acute oral toxicity of the compounds in honeybees.

Neurons isolated from the antennal lobe of A mellifera and subjected to whole‐cell voltage clamp electrophysiology responded to the application of 100 µM acetylcholine with a fast inward current of between 30 and 1600 pA at −70 mV clamp potential. Imidacloprid and two of the metabolites (olefine‐ and 5‐OH‐imidacloprid) acted agonistically on these neurons, whereas the others did not induce currents at test conencentrations up to 3 mM. The electrophysiological data revealed Hill coefficients of approximately 1, indicating a single binding site responsible for an activation of the receptor and no direct cooperativity or allosteric interaction with a second binding site.

© 2001 Society of Chemical Industry
Evaluation of endosulfan residues in vegetables grown in greenhouses
Authors: Arrebola Francisco J , Egea‐González Francisco J , Moreno Mercedes , Fernández‐Gutiérrez Alberto , Hernández‐Torres Maria E , Martínez‐Vidal José L
Published: January 2005

The reduction in residue levels of endosulfan with time after treatment of tomatoes, green beans, peppers and cucumbers grown in different types of commercial greenhouses (flat‐ and asymmetric‐roof greenhouses) in Almería (Spain) was investigated. A study of the major and minor degradation products of endosulfan in peppers and cucumbers (endosulfan‐sulfate, ‐ether and ‐lactone) was carried out using gas chromatography–tandem mass spectrometry (GC–MS/MS). To establish the influence of environmental conditions on the degradation of endosulfan, several field trials have been carried out in which crops were sprayed at different rates (full, half‐ and quarter‐ of those rates recommended) during two seasons (spring and winter). For statistical purposes, the disappearance of endosulfan with time was considered to follow a pseudo‐first‐order reaction. Analysis of variance (ANOVA) has been applied to the results obtained. Half‐lives of residue disappearance were 4.03–4.68 days in green beans, 4.03–4.20 days in tomatoes, 8.22 days in peppers and 7.97 days in cucumbers. Half‐lives in spring were shorter than in the winter season. The application rate and the type of greenhouse did not influence the half‐lives.

© 2001 Society of Chemical Industry
Toxicity of synthetic piperonyl compounds to leaf‐cutting ants and their symbiotic fungus
Authors: Victor Sandra R , Crisóstomo Fernando R , Bueno Fabiana C , Pagnocca Fernando C , Fernandes João B , Correa Arlene G , Bueno Odair C , Hebling M José A , Bacci Maurício , Vieira Paulo C , da Silva M Fátima G F
Published: January 2005

The development of Leucoagaricus gongylophorus, the fungus cultured by the leaf‐cutting ant Atta sexdens was inhibited in vitro by synthetic compounds containing the piperonyl group. In addition, worker ants that were fed daily on an artificial diet to which these compounds were added had a higher mortality rate than the controls. The inhibition of the fungal growth increased with the size of the carbon side chain ranging from C1 through C8 and decreasing thereafter. 1‐(3,4‐Methylenedioxybenzyloxy)octane (compound 5) was the most active compound and inhibited the fungal development by 80% at a concentration of 15 µg ml−1. With worker ants the toxic effects started with compound 5 and increased with the number of carbons in the side chain. Thus, for the same concentration (100 µg ml−1) the mortality rates observed after 8 days of diet ingestion were 82%, 66% and 42%, for 1‐(3,4‐methylenedioxybenzyloxy)decane, 1‐(3,4‐methylenedioxybenzyloxy)dodecane and compound 5, respectively, whereas with commercial piperonyl butoxide the mortality was 68%. The latter compound, which is known as a synergist insecticide, was as inhibitory to the symbiotic fungus as the synthetic compound 5. The possibility of controlling these insects in the future using compounds that can target simultaneously both organisms is discussed.

© 2001 Society of Chemical Industry
Dicofol resistance in Tetranychus cinnabarinus: resistance and stability of resistance in populations from Antalya, Turkey
Authors: Dağlı Fatih , Tunç Írfan
Published: January 2005

Resistance against dicofol was investigated in the carmine spider mite, Tetranychus cinnabarinus. Higher resistance levels were detected by leaf residual bioassays than by topical bioassays, both done using a Potter spray tower, in almost all populations of T cinnabarinus examined from Antalya, Turkey. For instance, the resistance level at LC95 was 17.5‐fold in topical bioassays but 58.9‐fold in leaf residual bioassays for the population collected from greenhouses in the Topçular district. There were differences of resistance levels at LC95, ranging between 2.6‐ and 23.9‐fold using topical bioassays and between 5.0‐ and 58.9‐fold in residual bioassays, in populations collected from greenhouses from various districts. Populations from cotton showed lower resistance levels against dicofol than populations from greenhouses.

Resistance to dicofol at LC50 as indicated by topical and residual bioassays increased 19.7‐ and 100.7‐fold, respectively, in a colony from the laboratory strain of T cinnabarinus selected with dicofol alone for 16 cycles. However, the dicofol resistance at LC50 increased 19.4‐ and 52.0‐fold in another colony selected in rotation with dicofol and tetradifon for six and eight cycles, respectively. The changes in resistance to dicofol 5 months after the selection ceased were as follows: in the colony selected for dicofol alone, using topical and residual bioassays, the resistance levels at LC50 decreased to 11.7‐ and 99.1‐fold, respectively, and in the colony selected in rotation with dicofol and tetradifon to 10.8‐ and 15.8‐fold, respectively.

© 2001 Society of Chemical Industry
The concentration of pesticides in sediments from Kolleru Lake in India
Authors: Sreenivasa Rao Amaraneni , Pillala Ramamohana R
Published: January 2005

Kolleru Lake is the largest natural freshwater lake in India. Sediment samples were collected at different locations from Kolleru Lake at different seasons in a year over a period of three years and analyzed for eight selected pesticides. In general, pesticides were present at all locations. The selected pesticides α‐BHC, γ‐BHC, malathion, chlorpyrifos and endosulfan were present at higher concentrations than isodrin, dieldrin and p,p′‐DDT.

The concentrations of α‐BHC, γ‐BHC malathion, chlorpyrifos, isodrin, endosulfan, dieldrin and p,p′‐DDT in sediments were 1.2–388, 1.4–212, from below the minimum detection limit (BDL)–186, 1.1–292, BDL–38.6, BDL–206, BDL–128 and BDL–191 µg kg−1 dry weight, respectively. The aim of this study is to evaluate baseline data, to try to account for the concentration of pesticides in sediments and to discuss their potential to affect human beings and aquatic organisms.

© 2001 Society of Chemical Industry
Synthesis and in vitro antifungal activity of 1‐amino‐3,4‐dialkylnaphthalene‐2‐carbonitriles and their analogues
Authors: Wilamowski Jarosław , Kulig Ewa , Sepioł Janusz J , Burgieł Zbigniew J
Published: January 2005

Twenty‐four 3‐ and/or 4‐alkyl‐substituted 1‐aminonaphthalene‐2‐carbonitriles and their analogues were prepared and evaluated for growth‐inhibiting activity against four phytopathogenic fungi: Fusarium culmorum, Alternaria brassicicola, Botrytis cinerea and Penicillium expansum. The results obtained were compared with the activity of a commercial fungicide. The highest fungistatic activity was revealed by amino nitriles having hydrogen atoms or only one short alkyl group (CH3, C2H5) at the 3‐ or 4‐position of the naphthalene system. The minimum values of calculated EC50 and EC95 indexes were 1.1 and 5.1 mg litre−1, respectively. These values were considerably lower than those for the reference fungicide.

© 2001 Society of Chemical Industry
Adsorption–desorption behaviour of flufenacet in five different soils of India
Authors: Gajbhiye Vijay T , Gupta Suman
Published: January 2005

Adsorption–desorption of the herbicide flufenacet (FOE 5043) has been studied in five soils from different locations in India (Delhi, Ranchi, Nagpur, Kerala and Assam) varying in their physico‐chemical properties. The organic matter (OM) content varied from 0.072 to 0.864%, clay content from 2.5 to 43.7% and pH from 4.45 to 8.35. The adsorption studies were carried out using a batch equilibration technique. Ten grams of soil were equilibrated with 20 ml of aqueous 0.01 M CaCl2 solution containing different concentrations (0–30 mg litre−1) of flufenacet. After equilibration, an aliquot of supernatant was taken out for analysis. During desorption, the amount withdrawn for analysis was replenished with fresh 0.01 M CaCl2 solution and further equilibrated. Desorption studies were carried out with the 30 mg litre−1 concentration of flufenacet only. The adsorption studies revealed that there was moderate to high adsorption of flufenacet considering the comparatively low organic carbon content in the five test soils. Average Kd values ranged from 0.77 to 4.52 and Freundlich KF values from 0.76 to 4.39. The highest adsorption was observed in Kerala soil (OM 0.786%; clay 25%; pH 4.45) followed by Ranchi, Nagpur and Delhi soils, and the lowest in Assam soil (OM 0.553%; clay 2.5%; pH 6.87). The trend in adsorption could be attributed to the chemical nature of flufenacet and the physico‐chemical properties of the soil such as pH, OM and clay contents. OM and clay contents were positively correlated whereas pH was negatively correlated. Soils having low pH, high OM and high clay contents showed higher adsorption. Desorption studies revealed that there was a hysteresis effect in all the soils. Hysteresis coefficient values (ratio of nad and ndes) varied from 0.09 to 0.45. The study implies that, because of its moderate to high adsorption, flufenacet is likely to persist in soil for some time. However, the possibility of its movement by leaching or surface run off is less.

© 2001 Society of Chemical Industry
A personal account of the role of peptide research in drug discovery: the case of hepatitis C1
Authors: Pessi Antonello
Published: January 2005

Although peptides themselves are not usually the end products of a drug discovery effort, peptide research often plays a key role in many aspects of this process. This will be illustrated by reviewing the experience of peptide research carried out at IRBM in the course of our study of hepatitis C virus (HCV). The target of our work is the NS3/4A protease, which is essential for maturation of the viral polyprotein. After a thorough examination of its substrate specificity we fine‐tuned several substrate‐derived peptides for enzymology studies, high‐throughput screening and as fluorescent probes for secondary binding assays. In the course of these studies we made the key observation: that the protease is inhibited by its own cleavage products. Single analog and combinatorial optimization then derived potent peptide inhibitors. The crucial role of the NS4A cofactor was also addressed. NS4A is a small transmembrane protein, whose central domain is the minimal region sufficient for enzyme activation. Structural studies were performed with a peptide corresponding to the minimal activation domain, with a series of product inhibitors and with both. We found that NS3/4A is an induced fit enzyme, requiring both the cofactor and the substrate to acquire its bioactive conformation; this explained some puzzling results of ‘serine‐trap’ type inhibitors. A more complete study on NS3 activation, however, requires the availability of the full‐length NS4A protein. This was prepared by native chemical ligation, after sequence engineering to enhance its solubility; structural studies are in progress. Current work is focused on the P′ region of the substrate, which, at variance with the P region, is not used for ground state binding to the enzyme and might give rise to inhibitors showing novel interactions with the enzyme.

Copyright © 2001 European Peptide Society and John Wiley & Sons, Ltd.
New conformationally homogeneous β‐turn antagonists of the human B2 kinin receptor
Authors: Monteagudo Edith S. , Calvani Federico , Catrambone Fernando , Fincham Christopher I. , Madami Andrea , Meini Stefania , Terracciano Rosa
Published: January 2005

We have designed and synthesized a conformationally homogeneous series of cyclic pentapeptides of the general structure c[Pro‐aai‐𝒹‐Tic‐Oic‐aai+3] which adopt a type‐II′ β‐turn conformation believed important for high affinity antagonism of the bradykinin (BK) B2 receptor. We incorporated 𝒹‐Tic and octahydroindole‐2‐carboxylic acid (Oic) residues (present in known active antagonists) in a cyclic pentapeptide that would place the 𝒹‐aa in the i+l position of the β‐turn and a proline as a bridge between the C‐ and N‐termini sides of the turn. In positions i and i+3 alkyl, aromatic, polar or charged amino acids could be introduced without dramatically changing the overall structure. Ten analogues were studied using 1H nuclear magnetic resonance (NMR) and evaluated for their binding affinity for the human B2 receptor. The NMR data in dimethylsulfoxide (DMSO) confirmed the structural homogeneity within the class and, on the basis of this, one representative member of the series was chosen for a detailed structure determination using NMR data in sodium dodecylsulphate (SDS) micelles and molecular dynamics calculations. Despite the structural similarity, the binding affinity of the ten analogues was strongly influenced by the nature of the side‐chains in positions i and i+3, with the doubly charged analogue 49 (pKi=6.2) proving best. This compound may serve as the starting point for the discovery of new non‐peptide bradykinin B2 receptor antagonists. Copyright © 2001 European Peptide Society and John Wiley & Sons, Ltd.
The amyloid‐β peptide and its role in Alzheimer's disease
Authors: Clippingdale Andrew B. , Wade John D. , Barrow Colin J.
Published: January 2005

Amyloid formation plays a central role in the cause and progression of Alzheimer's disease. The major component of this amyloid is the amyloid‐β (Aβ) peptide, which is currently the subject of intense study. This review discusses some recent studies in the area of Aβ synthesis, purification and structural analysis. Also discussed are proposed mechanisms for Aβ‐induced neurotoxicity and some recent advances in the development of Aβ‐related therapeutic strategies. Copyright © 2001 European Peptide Society and John Wiley & Sons, Ltd.
Solid phase synthesis of partially protected tocinoic acid: Optimization with respect to resin and protecting groups
Authors: Hlaváček Jan , Ragnarsson Ulf
Published: January 2005

A few solid phase and solution approaches of good repute were applied in parallel with the aim to provide optimized routes to Boc‐ and Fmoc‐tocinoic acid (3aand3c) and the corresponding Tyr(But) derivatives (3band3d). Boc‐tocinoic acid is known to couple with tripeptide amides to give substituted oxytocin precursors in high yields, requiring only Boc‐cleavage to furnish the corresponding hormone analogs with minimal loss of material. For comparison, two protected linear hexapeptides (2aand2b) were prepared on three polystyrene supports, two with acid‐labile handles and one a conventional chloromethylated resin, in yields of 62–82 and 58–76%, respectively. The intermediate2acould be converted to3awith physical data in agreement with those earlier reported. Similarly, the intermediate2bwas converted to3b. The highest yields for both2aand2bwere obtained with a 2‐chlorotrityl chloride resin, which in addition provided advantages with respect to overall speed and convenience. Additional syntheses of3cand3don this and of3con SASRIN resin, in conjunction with trityl instead of benzyl for side‐chain protection of cysteine, were also elaborated. Copyright © 2001 European Peptide Society and John Wiley & Sons, Ltd.
The asymmetry of the lobe contrasts in two‐beam TEM as a test to obtain the Burgers vector of an inclined relaxing dislocation
Authors: Belgacem Chokri Hadj , Ati Abdelaziz , Bonnet Roland
Published: January 2005

It is suggested that, if the elastic relaxation effect of an inclined dislocation at both free surfaces of a thin plate is taken into account, the determination of its Burgers vector b in two‐beam transmission electron microscopy can be obtained with a notable reduction of experimental work. The relaxation effect produces in general an asymmetric aspect of the lobe contrasts, with respect to a medium line perpendicular to the dislocation image segment. Indeed, from a re‐examination of about twenty micrographs of dislocations located in two different materials, it is concluded that a single experimental image is often sufficient to derive b. In no case three experimental images obtained with non‐coplanar diffracting vectors were found necessary to obtain unambiguously b.
The influence of non‐classical electromagnetic fields on persistent currents
Authors: Dajka J. , Szopa M. , Vourdas A. , Zipper E.
Published: January 2005

Persistent currents in mesoscopic rings or cylinders are very sensitive to non‐classical properties of the driving magnetic flux. In the paper we investigate the influence of the quantum and classical noise on the properties of currents. We also study the current characteristics in the presence of maximally entangled states (Bell states) of the non‐classical electromagnetic field. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The role of paths in Robinson–Schensted algorithm (RS), and Kerov, Kirillov and Reshetikhin bijection (KKR)
Authors: Jakubczyk D. , Lulek B.
Published: January 2005

In this work we want to amplify the RS algorithm in the language of paths. Thus, it is a continuation of the previous work [Lulek et al., to appear in Mol. Phys.], where the magnetic interpretation of RS algorithm was given. We also want to present the intermediative role of paths in bijection between standard Young tableaux and rigged configurations. We will treat the paths as a “bridge” which allow us to move between this two objects. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Doping induced crossover between site‐centered stripe phase and bond‐centered stripe phase of cuprates
Authors: Macia¸g A. , Wróbel P.
Published: January 2005

Using a combination of the bond formalism with the recursion method of calculating the Green's function of hole moving in the antiferromagnet (AF) spin 1/2 background we evaluate the energy of a single bond‐centered, bond‐ordered stripe and compare with the energy of a site‐centered stripe. By taking into account the width change of AF domains separated by hole‐rich domain walls (DWs) we find that the crossover between the phase of site‐centered stripes and the phase of bond‐centered stripes takes place upon doping the 2D spin 1/2 AF. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Electron–phonon coupling in photo‐induced phase transitions
Authors: Radosz A. , Ostasiewicz K. , Magnuszewski P. , Radosiński Ł. , Kusmartsev F. V. , Samson J. H.
Published: January 2005

Charge transfer and spin conversion compounds are most spectacular examples of systems exhibiting photo‐induced phase transitions. In that class of systems, thermal phase transition might also be light (or pressure) induced. Though the driving mechanism of a photo‐induced phase transition appears to be electron–phonon coupling, an approach incorporating that coupling within a unified model has not yet been formulated. Two types of treatments, regarding electrons as localised and delocalised are generally considered. We briefly present existing approaches and discuss the main result. The problem of searching common features in thermodynamic properties of such a class of compounds is introduced and the methods in case of charge transfer systems are outlined. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Remote Fermi level induced ferromagnetic transition in GdAl2–Ag system
Authors: Matlak M. , Molak A. , Pietruszka M. , Ślebarski A.
Published: January 2005

We utilize an electrical set‐up consisting of GdAl2 ferromagnetic sample connected to a silver contact electrode where the a.c. voltage is applied only to the latter one. By measuring the a.c. resistivity of Ag electrode vs temperature in the vicinity of the Curie point we observe Fermi level induced phase transition in the Ag electron gas in the form of a kink. This measurement confirms the results anticipated earlier theoretically and obtained also experimentally for Cr–Cu, Gd–Ag, Cr–Ag, TiNi–Ag and CuZnSn–Ag systems. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Electronic structure and magnetism of Fe3–xMnxAl alloys
Authors: Pugaczowa‐Michalska M. , Go A. , Dobrzyński L.
Published: January 2005

The electronic structure of Fe3–xMnxAl and the effect of local environment on formation of local magnetic moments are examined using self‐consistent spin‐polarised TB‐LMTO method. The electronic properties of the Fe3–xMnxAl compound have been calculated for the supercell structure with 32 atoms and in the range 0 ≤ x ≤ 0.5. The values and orientations of magnetic moments of the iron and the manganium atoms are presented. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Pattern formation in the Falicov–Kimball model
Authors: Maśka Maciej M. , Czajka Katarzyna
Published: January 2005

It is known that in the ground state of half‐filled Falicov–Kimball model immobile particles form a checkerboard pattern. On the other hand, there is a wide range of model parameters, for which this model is expected to exhibit a phase separation. Using Monte Carlo simulations we demonstrate how the system reaches these states, as the temperature is lowered. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Completing the audit loop: a new objective and standardized method
Authors: Kulkarni R. , Sudheer K. , Worrell J. , Stranks G.J.
Published: January 2005

Clinical audit has been accepted in the UK as an ideal method of monitoring clinical effectiveness. However, clinical topics audited need to be revisited to assess the continuing standard of care. An objective evaluation of the outcome of an audit is needed so that the re‐audit can be scheduled more effectively. The authors propose a scoring system for standardization of the process of completing the audit loop. This method would provide clear guidelines to schedule re‐audits and allow effective use of limited time and resources. It would also greatly facilitate communication between observers' auditors. Copyright © 2001 John Wiley & Sons, Ltd.
Use of structural alerts to develop rules for identifying chemical substances with skin irritation or skin corrosion potential
Authors: Hulzebos Etje , Walker John D. , Gerner Ingrid , Schlegel Kerstin
Published: January 2005

In this paper structural alerts for acute skin lesions were categorized as irritation or corrosion or a combination of corrosion/irritation alerts. Categorizing the alerts according to their mechanisms of skin irritation and corrosion and connecting them with physicochemical property limits characterizing their domain of applicability provides strategies to save test animals and costs. These alerts can be used for positive classification of chemicals causing skin irritation or skin corrosion according to EU and OECD guidelines. This paper is the third in the series of four papers describing practical, user‐friendly and mechanism‐based approaches for predicting when chemicals are likely to irritate or corrode the skin. In the first paper the mechanisms of skin irritation and corrosion were described. In the second paper the physicochemical property limit values for chemicals not causing skin irritation and corrosion were given. In the third paper, described here, structural alerts associated with chemicals causing skin irritation and corrosion were identified and characterized. In the fourth paper, the Skin Irritation Corrosion Rules Estimation Tool (SICRET) was described that allows users to classify chemicals as either not causing skin irritation and corrosion based on physicochemical property limit values or irritating or corrosive to the skin based on structural alerts.
The Skin Irritation Corrosion Rules Estimation Tool (SICRET)
Authors: Walker John D. , Gerner Ingrid , Hulzebos Etje , Schlegel Kerstin
Published: January 2005

This paper describes the Skin Irritation Corrosion Rules Estimation Tool (SICRET) that was developed to allow others to estimate whether their chemicals are likely to cause skin irritation or skin corrosion. SICRET uses physicochemical property limits to identify chemicals with no skin corrosion or skin irritation potential. If a chemical's physicochemical properties do not meet the prescribed limits to identify chemicals with no skin corrosion or skin irritation potential, then the chemical's structural alerts are used to identify chemicals with skin corrosion or skin irritation potential. If a chemical does not contain structural alerts that indicate it has skin corrosion or skin irritation potential, then in vitro skin corrosion or skin irritation testing is conducted. If the in vitro skin corrosion or skin irritation testing is positive, then the data are included in feedback loops for development of new structural alerts to identify chemicals with skin corrosion or skin irritation potential. If in vitro testing for skin corrosion or skin irritation is negative then the data are included in feedback loops for development of new physicochemical property limits to identify chemicals with no skin corrosion or skin irritation potential. The use of in‐vitro tests was proposed as a safety net to identify either new structural alerts for chemicals with skin corrosion or skin irritation potential or new physicochemical property limits for chemicals with no skin corrosion or skin irritation potential. In summary, SICRET is a “tiered approach” that uses physicochemical property limits, structural alerts and in‐vitro tests to classify chemicals that cause skin irritation or skin corrosion without further animal testing.
QM/MM modeling of the structures and properties of the β‐diketonate–based lanthanide complexes
Authors: Nemukhin A. V. , Rogachev A. Yu. , Konyukhov S. V. , Bochenkova A. V. , Granovsky A. A.
Published: January 2005

The structure and properties of the lanthanum and lutetium β‐diketonates and mixed Ln(dik)3 ligand complexes with o‐phenantroline, Ln(dik)3Phen, are modeled by using the quantum mechanical/molecular mechanical (QM/MM) technique with the universal force fields (UFF) in the MM part. The set of parameters for UFF was adjusted to obtain the adequate modeling of the structures. The LnO and Ln(dik)3Phen bond energies were estimated by using the single‐point calculations with Becke's three‐parameter functional with Perdew–Wang correlational functional density functional theory. It is shown that the LnO and Ln(dik)3Phen bond energies are decreasing in the series from nonbulky β‐diketonate ligands to their branched analogs. The introduction of the fluorinated substituents leads to substantial increase in bond energy. The natural bond orbital analysis was used for characterization of electronic structure of the complexes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
X‐ray photoelectron studies of spin‐state changes in 3d metal systems
Authors: Shabanova I. N. , Keller N. V.
Published: January 2005

We have used x‐ray photoelectron spectroscopy (XPS) to study the electronic structure of Invar alloys based on transition metals with different numbers of d‐electrons and different types of magnetic order: the ferromagnetic Invar Fe65Ni35 and the antiferromagnetic invar Fe50Mn50. The XPS spectra of both the core levels and the valence bands of these alloys were obtained with an x‐ray electron magnetic spectrometer. The values of the exchange integrals of intershell interactions are derived from the parameters of the XPS spectra. Unusual aspects of the electronic structure of Invar alloys were found. Copyright © 2001 John Wiley & Sons, Ltd.