bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Ratio Estimator of the Kappa Index of Agreement Between Two Observers
Authors: Bouza C. N. 
Published: May 2007

AbstractThe kappa index is usually used for measuring the agreement between two observers when the scale is nominal. A modification of Cohen's kappa index was given by Krauth. The new estimator was biased and its large sample variance was obtained. An alternative estimator is developed here It is a ratio estimator and its mean square error is derived. A comparison with Cohen's estimator and Krauth's one is given by the examples used in the paper of Krauth.
Nonparametric Evaluation of Learning Curves by Hierarchical Contingeney Analysis
Authors: Lienert G. A. , Longo N. 
Published: May 2007

AbstractHierarchical contingency analysis (HCA) is derived from the Perli‐Hommel‐Lehmacher (1986) closed test procedure for nonparametrical evaluation of learning curves of a 2 x 2‐factorial experiment. By HCA, univariate main effects are detected without Bonferroni alpha adjustment, as is shown by a numerical example from gold fish shock avoidance conditioning. Alternative approaches to nonparametrical evaluation of MANOVA designs with and without repeated measurements are discussed.
Probability of Inadmissible Estimates of Heritability from Full‐Sib Analysis Under a General Model of Gene Action
Authors: Prabhakaran V. T. , Jain J. P. 
Published: May 2007

AbstractEvaluation of probabilities of the heritability (h2) estimates in full‐sib analysis falling outside the permissible limits [0,1] was undertaken for several combinations of sire/dam numbers, h2 and proportions of dominance and additive × additive epistatic variances, assuming two full‐sibs per mating and the dominance related epistasis as negligible. In the light of the results use of sire component and sire‐dam combination has been recommended in the estimation of heritability of lowly and highly heritable traits respectively.
The General Linear Model as a Framework for Models in Configural Frequency Analysis
Authors: Eye Alexander Von 
Published: May 2007

AbstractThe present paper discusses models of Configural Frequency Analysis (CFA). For most models of CFA maximum likelihood estimators are given. For all of these models least squares estimators are also given. These estimators are equivalent to each other if quasiparametric conditions prevail. Using the second approach, the general linear model can be used to systematize CFA models. Numerical examples are given, using both artificial and psychiatric data.
A New Rank Test Against Ordered Alternatives in K‐Sample Problems
Authors: Le Chap T. 
Published: May 2007

AbstractThe distribution‐free test against ordered alternatives proposed by Jonckheere (1954) is based on the Kendall's rank correlation coefficient τ. A new rank test is proposed and illustrated with a numerical example. The proposed test is based on Spearman's σ and has similar functional structure as the Kruskal‐Wallis test. A useful by‐product is a test for departure from a trend.
The Use of Time‐Varying Markov Model to Study the Effect of Weather on Asthma
Authors: Jain R. K. 
Published: May 2007

AbstractA time‐varying Markov model with periodically changing transition probability matrix is proposed to predict the behaviour of those diseases which are periodic with respect to year. In the present paper, computing techniques are used for asthma patients to estimate the limiting state probabilities at the end of each scycle (i.e. seasons), and it has been shown that results agree with the real life situations.
Fractionation in Triad Comparisons
Authors: Rai S. C. 
Published: May 2007

AbstractA statistical procedure for comparing the performance of a new product with the existing products on the basis of sensory characters has been developed. A test statistic was evolved for testing the null hypothesis of equality of treatment effects in the case of fractional triad comparisons. The null distribution of the test statistic has been obtained and it is found that it has a χ2‐distribution for large number of observations. The procedure is quite simple and is based on a distribution‐free test requiring only ordinal scale measurement. The method of analysis has been explained by a numerical example.
Conformational analyses of a partially‐folded bioactive prodomain of human furin
Authors: Bhattacharjya Surajit , Xu Ping , Wang Ping , Osborne Michael J. , Ni Feng 
Published: May 2007

AbstractThe 81‐residue multifunctional prodomain of human furin adopts only a partially‐folded conformational state under near physiological conditions. By use of NMR spectroscopy, we demonstrate that the N‐terminal residues 1–46 of the prodomain in 50% trifluoroethanol (TFE) populates backbone conformations containing a short helix, a β‐strand and a helix‐loop‐helix super‐secondary structure with elements of tertiary interactions. 15N NMR relaxation measurements indicate that the helix‐loop‐helix region has similar motional characteristics in the fast picosecond to nanosecond timescales. On the other hand, the intervening segment (residues 47–65) is predominately unstructured with a long and highly flexible region surrounding the protease ‘activation loop’ followed by a partially helical segment in the C‐terminal end. Interestingly, the helix‐loop‐helix “fold” was found to be populated even when excised out of the full‐length prodomain, since a peptide fragment derived from residues Pro16‐Arg49 can also form the helix‐loop‐helix structure in aqueous solution in the absence of TFE. Structure analyses reveal that two helices orient in an antiparallel fashion directed by the sharing of hydrophobic residues involved in helix‐capping interactions. Very importantly, a positively‐charged Lys residue replacing His43 in the 16–49 fragment imparts stability to the super‐secondary structure at both acidic and neutral pH, while a hydrophobic residue Leu at position 43 appears to destabilize the helical conformation in the 31–44 region. As such, this study provides valuable insights into the structural properties of the furin prodomain in relation to its role in the folding of the furin zymogen and its inhibitory action toward furin. © 2007 Wiley Periodicals, Inc. Biopolymers 86: 329–344, 2007.This article was originally published online as an accepted preprint. The “Published Online” date corresponds to the preprint version. You can request a copy of the preprint by emailing the Biopolymers editorial office at biopolymers@wiley.com
Anion Selectivity in Zwitterionic Amide‐Functionalised Metal Salt Extractants
Authors: Galbraith Stuart G. , Wang Qiang , Li Li , Blake Alexander J. , Wilson Claire , Collinson Simon R. , Lindoy Leonard F. , Plieger Paul G. , Schröder Martin , Tasker Peter A. 
Published: May 2007

AbstractAmide‐functionalised salen ligands capable of extracting metal salts have been synthesised and characterised. Single‐crystal X‐ray structure determinations of complexes of NiSO4, [Ni(L)(SO4)], confirm that the ionophores are in a zwitterionic form with NiII bound in the deprotonated salen moiety and the SO42− ion associated with protonated pendant N′‐amidopiperazine groups. Treatment of [Ni(L)(SO4)] with base removes the protons from the pendant amido–amine group resulting in loss of the SO42− ion and formation of metal‐only complexes of type [Ni(L−2H)], which have been characterized by single‐crystal X‐ray diffraction. Three of the ligands with solubilities suitable for solvent extraction studies show loading and stripping pH‐profiles that are suitable for the recovery of CuSO4 or CuCl2 from industrial leach solutions. The copper‐only complexes, [Cu(L−2H)], are selective for Cl− over SO42− in both solvent extraction and bulk liquid membrane transport experiments and were found to bind Cl− in two steps via the formation of a 1:1:1 [Cu(L−H)Cl] assembly, followed by a 1:1:2 [Cu(L)Cl2] assembly as the pH of the aqueous phase is lowered. The anion transport selectivity was evaluated for a number of other mono‐charged anions and interestingly the ligands were found to display a preference for the Br− ion. To probe the influence of the Hofmeister bias on the selectivity of anion complexation, single‐phase potentiometric titration experiments were employed to investigate the binding of SO42− and Cl− by one of the copper only complexes, [Cu(L−2H)] in 95 %/5 % MeOH/water. Under these conditions selectivity was reversed (SO42−>Cl−) confirming that the Hofmeister bias, which reflects the relative hydration energies of the anions, dominates the selectivity of anion extraction from aqueous media into CHCl3.
Analysis of Pharmacology Data and the Prediction of Adverse Drug Reactions and Off‐Target Effects from Chemical Structure
Authors: Bender Andreas , Scheiber Josef , Glick Meir , Davies John W. , Azzaoui Kamal , Hamon Jacques , Urban Laszlo , Whitebread Steven , Jenkins Jeremy L. 
Published: May 2007

AbstractPreclinical Safety Pharmacology (PSP) attempts to anticipate adverse drug reactions (ADRs) during early phases of drug discovery by testing compounds in simple, in vitro binding assays (that is, preclinical profiling). The selection of PSP targets is based largely on circumstantial evidence of their contribution to known clinical ADRs, inferred from findings in clinical trials, animal experiments, and molecular studies going back more than forty years. In this work we explore PSP chemical space and its relevance for the prediction of adverse drug reactions. Firstly, in silico (computational) Bayesian models for 70 PSP‐related targets were built, which are able to detect 93 % of the ligands binding at IC50≤10 μM at an overall correct classification rate of about 94 %. Secondly, employing the World Drug Index (WDI), a model for adverse drug reactions was built directly based on normalized side‐effect annotations in the WDI, which does not require any underlying functional knowledge. This is, to our knowledge, the first attempt to predict adverse drug reactions across hundreds of categories from chemical structure alone. On average 90 % of the adverse drug reactions observed with known, clinically used compounds were detected, an overall correct classification rate of 92 %. Drugs withdrawn from the market (Rapacuronium, Suprofen) were tested in the model and their predicted ADRs align well with known ADRs. The analysis was repeated for acetylsalicylic acid and Benperidol which are still on the market. Importantly, features of the models are interpretable and back‐projectable to chemical structure, raising the possibility of rationally engineering out adverse effects. By combining PSP and ADR models new hypotheses linking targets and adverse effects can be proposed and examples for the opioid μ and the muscarinic M2 receptors, as well as for cyclooxygenase‐1 are presented. It is hoped that the generation of predictive models for adverse drug reactions is able to help support early SAR to accelerate drug discovery and decrease late stage attrition in drug discovery projects. In addition, models such as the ones presented here can be used for compound profiling in all development stages.
7‐Azamelatonin: Efficient Synthetic Routes, Excited‐State Double Proton Transfer Properties and Biomedical Implications
Authors: Wu Pei‐Wen , Cheng Yi‐Ming , Hsieh Wan‐Ting , Wang Yu‐Hsiu , Wei Ching‐Yen , Chou Pi‐Tai 
Published: May 2007

AbstractOn the basis of a seven‐step synthetic route, the total synthesis of 7‐azamelatonin, an analogue of melatonin, has been achieved with an overall yield of ∼9.2 %. In aqueous solution, 7‐azamelatonin exhibits a unique excited‐state double proton transfer (ESDPT) property, resulting in dual emission bands (405 and 560 nm). The ESDPT property makes 7‐azamelatonin superb as a potential molecular probe for future bioapplication and for pharmacological research.
Germline mutations of the perforin gene are a frequent occurrence in childhood anaplastic large cell lymphoma
Authors: Cannella Sonia , Santoro Alessandra , Bruno Giuseppa , Pillon Marta , Mussolin Lara , Mangili Giovanna , Rosolen Angelo , Aricò Maurizio 
Published: May 2007

AbstractBACKGROUND.Monoallelic and biallelic mutations of the PRF1 gene have been reported in some cases of childhood lymphoma. Anaplastic large cell lymphoma (ALCL) accounts for 10% to 15% of all childhood lymphomas. To assess the possible role of PRF1 mutations in ALCL, the authors screened a series of patients collected by the Associazione Italiana di Ematologia Oncologia Pediatrica (AIEOP).METHODS.The authors investigated 44 patients with ALCL by direct sequence of the PRF1 gene. To address the issue of the prevalence of the most frequently observed PRF1 mutations in the control population, the authors examined a series of 400 healthy white control subjects for the 272C>T mutation (A91V).RESULTS.A total of 6 different mutations were identified in 12 patients (27.3%). Eleven patients had 1 mutation whereas 1 patient was found to have 2 mutations. Of the 6 PRF1 mutations identified, 2 were novel mutations: 529C>T (resulting in R177C) and 1471G>A (resulting in D491N). The remaining 4 mutations were previously described; in particular, the 272C>T mutation (resulting in the A91V amino acid change) was found in 8 patients, whereas the 368G>A (R123H), 695G>A (R232H), and 1262T>G (F421C) mutations were all found in 1 case each. Overall, the incidence of PRF1 mutations was found to be significantly higher in patients with ALCL compared with 400 control subjects, among whom only heterozygous A91V was observed in 41 subjects (10.2%) (chi‐square test, 10.9; P <.01).CONCLUSIONS.Patients with childhood ALCL have a higher probability of being a carrier of a PRF1 mutation compared with healthy controls, suggesting a possible predisposing role. Cancer 2007. © 2007 American Cancer Society.
Tagging (Arene)ruthenium(II) Anticancer Complexes with Fluorescent Labels
Authors: Zobi Fabio , Mood Beeta Balali , Wood Peter A. , Fabbiani Francesca P. A. , Parsons Simon , Sadler Peter J. 
Published: May 2007

AbstractFluorescent (arene)ruthenium(II) complexes have been prepared by tagging a small fluorogenic reporter onto the chelating ligand of complexes of the type [(η6‐arene)RuCl(Z)]+ (Z = chelating ligand). Complexes [(η6‐p‐cym)RuCl(NNO)](Cl) (2), [(η6‐p‐cym)RuCl(L3)](Cl) (3) and [(η6‐p‐cym)RuCl(L4)](Cl) (4) {p‐cym = p‐cymene, NNO = 2‐[(2‐aminoethyl)amino]ethanol, L3 = 2‐[(2‐aminoethyl)amino]ethyl‐2‐(methylamino)benzoate and L4 = N‐{2‐[(2‐aminoethyl)amino]ethyl}‐2‐(methylamino)benzamide} were obtained in good yield from the reaction of the Ru dimer [(η6‐p‐cym)RuCl2]2 (1) and the corresponding ligand. The compounds have been fully characterized and their X‐ray crystal structures are reported. Compounds 3 and 4 show a photoluminescence response centered at 435 nm with partial fluorescence quenching of the fluorogenic reporters L3 and L4 upon coordination to the metal center. Species 2–4 show good solubility both in water and organic solvents. In water, 2–4 readily hydrolyze to form the aqua complexes. These are stable at acidic pH forming 10–15 % of the corresponding hydroxido complexes in buffered solution (25 mM HEPES) as the pH is raised to a physiological value (pH = 7.44). Under these conditions, 4 (but not 2 or 3) undergoes a fast pH‐dependent reversible intramolecular rearrangement. Experimental data and semiempirical calculations indicate that the major species arising from this transformation is a complex with a tridentate chelating ligand following deprotonation at the nitrogen atom of the amide group. Esterase‐catalyzed hydrolysis of 3 liberates isatoic acid (MIAH) and generates 2 indicating that the complex is a substrate for the enzyme. Complexes similar to 3 may have potential for esterase‐activated Ru‐based prodrug delivery systems.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
Asymmetric Addition of Chiral 1,3,2‐Benzoxazaphosphinine 2‐Oxides to Aldehydes: Diastereoselective Synthesis of α‐Substituted β‐Hydroxyphosphonic Acids
Authors: López Beatriz , Maestro Alicia , Pedrosa Rafael 
Published: May 2007

AbstractThe addition of stabilized phosphorus anions to aldehydes leads to α‐substituted β‐hydroxyphosphonates. The diastereoselectivity of the process is strongly influenced by the substitution of the phosphorus atom. Whereas P‐ethyl derivatives provide a mixture of three isomers, the presence of a benzyl group enhances the stereocontrol, providing two diastereomers in ratios of up to 5:1. Elimination of the aminomenthol appendage produces enantiopure α‐phenyl‐β‐hydroxyphosphonic acids in high yields.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
Design, Synthesis and Evaluation of Serine Protease Inhibitor Analogues
Authors: Kamoune Laila , De Borggraeve Wim M. , Gielens Constant , Voet Arnout , Robeyns Koen , De Maeyer Marc , Van Meervelt Luc , Compernolle Frans , Hoornaert Georges 
Published: May 2007

AbstractRecent efforts in the field of thrombin inhibitor research have focused on the identification of pyrazinone‐containing compounds. In this manuscript we describe the synthesis of the new pyrazinones 12–36. All the targets were fully characterised and screened for serine protease inhibition. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
Thermodynamic studies of the interaction of molecular micelles and copolymerized molecular micelles with benzodiazepines and alkyl phenyl ketones using MEKC
Authors: Akbay Cevdet , Gill Nicole L. , Warner Isiah M. 
Published: May 2007

AbstractIn this study, polymers of sodium 10‐undecenoyl L‐leucinate (SUL) and sodium undecenyl sulfate (SUS) as well as their copolymerized molecular micelles (CoPMMs) were applied in MEKC as pseudostationary phases to separate benzodiazepines and alkyl phenyl ketones. SDS, a common pseudostationary phase used in MEKC, was also used for comparison. The van't Hoff relationship was applied to compute the temperature dependence of the MEKC retention factors of the test solutes to estimate the enthalpy, entropy, and the Gibbs free energy. Nonlinear van't Hoff plots were obtained with the majority of benzodiazepines indicating that the thermodynamic parameters were temperature‐dependent in all surfactant systems for these solutes. In contrast, all alkyl phenyl ketones resulted in linear van't Hoff plots.
Electrophoretic assay for penicillinase: Substrate specificity screening by parallel CE with an active pixel sensor
Authors: Urban Pawel L. , Goodall David M. , Bergström Edmund T. , Bruce Neil C. 
Published: May 2007

AbstractWe report application of a new UV imaging detector incorporating an active pixel sensor in an electrophoretic enzyme assay for penicillinase (β‐lactamase) with multiple substrates. The method based on electrophoretically mediated microanalysis was developed on a standard CE system with a single‐point diode array detector and 200 nm UV wavelength, then transferred to a parallel capillary setup with the UV imaging detector for screening of penicillinase substrate specificity. One capillary is used for the assay and the other for reference, with an enzyme solution plug introduced into the first at the same time as a water plug into the second capillary. A mixture of antibiotics and markers is subsequently introduced as a sample plug to both capillaries, and driven through the enzyme (or water) plug by application of voltage. Most individual reactant and product peaks were separated and compounds amenable to β‐lactam hydrolysis could readily be identified and the extent of the reaction quantified within a single electrophoretic run.
Synthesis of 5‐methyl‐4‐oxo‐2‐(coumarin‐3‐yl)‐N‐aryl‐3,4‐dihydrothieno[2,3‐d]‐pyrimidine‐6‐carboxamides
Authors: Kovalenko Sergiy M. , Vlasov Sergiy V. , Chernykh Valentin P. 
Published: May 2007

AbstractPossible approaches to synthesis of 5‐methyl‐4‐oxo‐2‐(coumarin‐3‐yl)‐N‐aryl‐3,4‐dihydrothieno[2,3‐d]pyrimidine‐6‐carboxamides 4 have been discussed. It is shown that the preferable approach is cyclization of 2‐iminocoumarin‐3‐carboxamides 1, utilizing 5‐amino‐3‐methyl‐N2‐arylthiophene‐2,4‐dicarboxamides 2 as binucleophilic reagents. The proposed procedure allowed us to easily obtain 4 in two stages, using common reagents. © 2007 Wiley Periodicals, Inc. Heteroatom Chem 18:341–346, 2007; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20303
Phosphaalkenes palladium(II) complexes in the suzuki and sonogashira cross‐coupling reactions
Authors: Deschamps Bernard , Le Goff Xavier , Ricard Louis , Le Floch Pascal 
Published: May 2007

AbstractThe 1‐methoxy‐2‐(supermesitylphosphanylidenemethyl)‐benzene ligand (1) was prepared by reacting the phospha‐Wittig reagent [Mes*PPMe3] with o‐methoxybenzaldehyde. Reaction of 1 with one equivalent of the [Pd(allyl)Cl]2 dimer in the presence of Ag(OTf) affords a neutral complex (4) in which the triflate ligand is coordinated to the palladium atom. DFT calculations show that the formation of complex 4 is favored by 22.4 kcal/mol with respect to that of a chelate species involving coordination of the ligand through the phosphorus atom of one lone pair at the oxygen of the pendant methoxy group. Reaction of two equivalents of ligand 1 with the [Pd(allyl)Cl]2 dimer affords complex 5, in which the two ligands are coordinated through their phosphorus atom. The catalytic activity of complex 5 was compared to that of the 1,3‐bis[2‐(supermesityl)phosphanediylmethyl]benzene palladium chloride complex (6). Performances of the two catalysts were found to be similar in the Suzuki cross‐coupling reaction between phenylboronic acid and some arylbromides (TON between 55.105 and 99.105) as well as in the Sonogashira coupling between phenylacetylene and arylbromides (TON between 400 and 950). © 2007 Wiley Periodicals, Inc. Heteroatom Chem 18:363–371, 2007; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20307
Syntheses and antimicrobial activities of 4‐aryl‐5‐phenylimino‐3‐S‐(hepta‐O‐acetyl lactosyl)‐1,2,4‐thiadiazolines
Authors: Mangte Dattatraya V. , Deshmukh Shirish P. 
Published: May 2007

AbstractA series of 4‐aryl‐5‐phenylimino‐3‐S‐(hepta‐O‐acetyl lactosyl)‐1,2,4‐thiadiazolines have been synthesized by the interaction of S‐(hepta‐O‐acetyl lactosyl)‐1‐arylisothiocarbamides and S‐chloro‐N‐phenyl isothiocarbamoyl chloride. The title compounds were characterized on the basis of elemental analysis and IR, NMR, mass spectral studies. The title compounds exhibited comparable antimicrobial activities against pathogens such as E. coli, S. aureus, P. vulgaris, S. typhi, A. niger, and Candida guilliermondii. © 2007 Wiley Periodicals, Inc. Heteroatom Chem 18:390–392, 2007; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20310
New reaction of pyridinium ylide with 2,4,6‐trinitrofluorobenzene leading to stable heptatrienide moiety
Authors: Gololobov Yuri G. , Linchenko Olesya A. , Petrovskii Pavel V. , Khrustalev Victor N. , Garbuzova Irina A. 
Published: May 2007

AbstractA new reaction of pyridinium ylide (4) with 2,4,6‐trinitrofluorobenzene leading to stable negatively charged heptatriene moiety (6) is described. This reaction proceeds via a new route of decomposition of intermediate σ‐complex (5) occurring with the formation of ethylfluoroformate. © 2007 Wiley Periodicals, Inc. Heteroatom Chem 18:421–424, 2007; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20315
Microwave‐assisted synthesis and anti‐HIV activity of new benzenesulfonamides bearing 2,5‐disubstituted‐1,3,4‐oxadiazole moiety
Authors: Zareef Muhammad , Iqbal Rashid , Al‐Masoudi Najim A. , Zaidi Javid H. , Arfan Muhammad 
Published: May 2007

AbstractNew benzenesulfonamides, most of which are chiral, incorporating 1,3,4‐oxadiazole, and selected amino acid entities have been synthesized, using the microwave irradiation method. Most of the synthesized compounds were tested against HIV activity. © 2007 Wiley Periodicals, Inc. Heteroatom Chem 18:425–431, 2007; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20316