bluuebunny/crossref_metadata_2025_split huggingface dataset:
Towards selective breeding of Atlantic salmon for sea louse resistance: approaches to identify trait markers
Authors: Jones Catherine S , Lockyer Anne E , Verspoor Eric , Secombes Christopher J , Noble Leslie R 
Published: August 2002

AbstractSeveral species of sea lice, in particularLepeophtheirus salmonis(Krøyer), affect the welfare and condition of farmed salmon, with an estimated annual cost to the Scottish industry of £15–30 million. In Atlantic salmon, some stocks show resistance toL salmonis. Such natural resistance could be utilized for stock improvement using molecular genetic technologies. The development of molecular markers linked to resistance genes, allowing the identification of resistant fish, could increase the efficacy of selective breeding programmes. Various approaches to achieve this goal are described. One way to identify genes conferring resistance is to develop screens for salmon genes that are activated upon louse infection. One such screen—differential display—requires no previous knowledge of gene sequences, involves no preconceptions about which gene families are involved and can therefore identify novel genes. Preliminary results of comparative gene expression in sea‐louse‐challenged and control fish illustrate the application of differential display.© 2002 Society of Chemical Industry
A new water‐soluble N‐protecting group, 2‐[phenyl(methyl)sulfonio]ethyloxycarbonyl tetrafluoroborate, and its application to solid phase peptide synthesis in water
Authors: Hojo Keiko , Maeda Mitsuko , Kawasaki Koichi 
Published: August 2002

AbstractA new water‐soluble N‐protecting group, 2‐[phenyl(methyl)sulfonio]ethyloxycarbonyl tetrafluoroborate, has been prepared and its application to solid phase peptide synthesis in water has been studied. Leu‐enkephalin amide was successfully synthesized in water by the solid phase method using this protecting group. Copyright © 2001 European Peptide Society and John Wiley & Sons, Ltd.
Ethnobiology of the Nilgiri Hills, India
Authors: Rajan S. , Sethuraman M. , Mukherjee Pulok K. 
Published: August 2002

AbstractThe Nilgiri is a popular massif towering high in the Western Ghats in South India with an altitude of 2623 m. Nature has been magnanimous in bestowing Nilgiri district with rich evergreen temperate to tropical forests. A high degree of biodiversity, marked by varied flora and fauna of good therapeutic potential as well as the varied number of indigenous groups of people in this area, makes it very popular among herbalists. The district has six anthropologically well defined ethnic groups namely Todas, Kotas, Kurumbas, Irulas, Paniyas and Kattunayakas living here possibly since 1200 B.C. The present review highlights the ethnobiological profile of six indigenous populations and their dependence on ambient flora and fauna for traditional health care needs. It has been observed that about 2700 therapeutically potent plant species are available in this hill station of which almost all have come from local medicine. Some have been explored scientifically. However, about 150 plant species are still to be explored for their therapeutic potential. The ethnography, phytochemical and therapeutic uses as well as the anthropological perspectives of the local medicines have been discussed in this review. Copyright © 2002 John Wiley & Sons, Ltd.
Comparative pharmacological study of hydroethanol extracts of Passiflora alata and Passiflora edulis leaves†
Authors: Petry Raquel D. , Reginatto Flávio , de‐Paris Fernanda , Gosmann Grace , Salgueiro Jennifer B. , Quevedo João , Kapczinski Flávio , Ortega George González , Schenkel Eloir Paulo 
Published: August 2002

AbstractSeveral species of the genus Passiflora, known in Brazil as ‘maracujá’, have widespread use in folk medicine as sedatives and tranquillizers. The anxiolytic activity of hydroethanol extracts of P. alata and P. edulis leaves was evaluated using the elevated plus‐maze test. The extracts presented anxiolytic activity in dosages around 50, 100 and 150 mg/kg. Copyright © 2001 John Wiley & Sons, Ltd.
Investigations on antimycobacterial activity of some Ethiopian medicinal plants
Authors: Asres K. , Bucar F. , Edelsbrunner S. , Kartnig T. , Höger G. , Thiel W. 
Published: August 2002

AbstractFifteen crude extracts prepared from seven Ethiopian medicinal plants used to treat various infectious diseases were assessed for their ability to inhibit the growth of Mycobacterium tuberculosis. A preliminary screening of the crude extracts against M. tuberculosis typus humanus (ATCC 27294) was done by dilution assay using Löwenstein–Jensen medium. None of the tested extracts except the acetone fraction obtained from the stem bark of Combretum molle (R. Br. ex G. Don.) Engl & Diels (Combretaceae) showed significant inhibitory action against this strain. The acetone fraction of the stem bark of C. molle caused complete inhibition at concentrations higher than 1 mg/mL. Phytochemical analysis of the bioactive fraction led to the isolation of a major tannin and two oleanane‐type pentacyclic triterpene glycosides. The tannin was identified as the ellagitannin, punicalagin, whilst the saponins were characterized as arjunglucoside (also called 4‐epi‐sericoside) and sericoside. All the pure compounds were further tested against the ATCC strain. Punicalagin was found to inhibit totally growth of the ATCC and also of a patient strain, which was fully sensitive to the standard antituberculosis drugs, at concentrations higher than 600 µg/mL and 1.2 mg/mL, respectively. On the other hand, the saponins failed to show any action on the ATCC strain. It appears that our findings are the first report of tannins exhibiting antimycobacterial activity. Copyright © 2001 John Wiley & Sons, Ltd.
Chemical constituents and biological activities of Zanthoxylum usambarense
Authors: He Weidong , Puyvelde Luc Van , Kimpe Norbert De , Verbruggen Luc , Anthonissen Kristel , Flaas Mark Van der , Bosselaers Jan , Mathenge Simon G. , Mudida Francis P. 
Published: August 2002

AbstractBioassay‐guided fractionation of the dichloromethane extracts of the roots and the bark of Zanthoxylum usambarense led to the isolation of two physiologically active compounds, i.e. canthin‐6‐one 1 (fungicide) and pellitorine 4 (insecticide). Together with oxychelerythrine 2, norchelerythrine 3, (+)‐sesamin 5 and (+)‐piperitol‐3,3‐dimethylallyl ether 6, they were isolated for the first time from this plant. Copyright ­© 2002 John Wiley & Sons, Ltd.
Antioxidants from the bark of Burkea africana, an African medicinal plant
Authors: Mathisen Elin , Diallo Drissa , Andersen Øyvind M. , Malterud Karl Egil 
Published: August 2002

AbstractThe bark of the tree Burkea africana is used medicinally in large areas of sub‐Saharan Africa. The constituents responsible for its putative activity are not well known. We have investigated the bark of B. africana for antioxidant and radical scavenging activity. A hydroethanol bark extract showed high activity, and most of this activity was located in semipolar fractions of the extract. From chromatographic purification and spectroscopical structure studies, we conclude that the active constituents are proanthocyanidins. Two major components appear to be fisetinidol‐(4α‐ → 8)‐catechin 3‐gallate and bis‐fisetinidol‐(4α‐ → 6, 4α‐ → 8)‐catechin 3‐gallate. The latter compound is a new natural product. Smaller amounts of monomeric flavan‐3‐ols (catechin, epicatechin and fisetinidol) were also found. Copyright © 2002 John Wiley & Sons, Ltd.
Numerical and experimental investigation of the deformational behaviour of plastic containers
Authors: Karalekas D. , Rapti D. , Papakaliatakis G. , Tsartolia E. 
Published: August 2002

AbstractA numerical and experimental study was undertaken to investigate the deformational behaviour of a plastic grooved container used to store agrochemical solutions when loaded under columnar crush conditions. Finite element analysis was implemented to calculate stresses and deformations at various critical points of the container. A non‐linear elastoplastic analysis was performed, based on the ABAQUS FEM computer program. The results of the stress analysis were coupled with a yield criterion to predict the initiation of plastic deformation. The numerically obtained results are compared to those obtained experimentally. It was found that the numerically calculated strains at predetermined locations of the plastic container were in good agreement with the experimentally measured ones. Copyright © 2001 John Wiley & Sons, Ltd.
Analytical gradients for Singer's multicenter n‐electron explicitly correlated Gaussians
Authors: Cafiero Mauricio , Adamowicz Ludwik 
Published: August 2002

AbstractAnalytical gradients for Singer's basis of n‐electron multicenter explicitly correlated Gaussian functions are derived and implemented to variationally optimize the energy and wave function of molecular systems within the Born–Oppenheimer approximation. Wave functions are optimized with respect to (½n(n+1)+3n) nonlinear variational parameters and one linear coefficient per term in the basis set. Preliminary results for the ground states of H3+ and H3 suggest that the method can be more flexible and can achieve lower energies than previously reported calculations. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 151–159, 2001
Comparative studies on the structures, infrared spectrum, and thermodynamic properties of phthalocyanine using ab initio Hartree–Fock and density functional theory methods
Authors: Gong Xue Dong , Xiao He Ming , Tian He 
Published: August 2002

AbstractThe molecular structure, vibrational spectrum, standard thermodynamic functions, and enthalpy of formation of free base phthalocyanine (Pc) have been studied using the density functional theory B3LYP procedure, as well as the ab initio Hartree–Fock method. Various basis sets 3‐21G, 6‐31G*, and LANL2DZ have been employed. The results obtained at various levels are discussed and compared with each other and with the available experimental data. It is shown that calculations performed at the Hartree–Fock level cannot produce a reliable geometry and related properties such as the dipole moment of Pc and similar porphyrin‐based systems. Electron correlation must be included in the calculations. The basis set has comparatively less effect on the calculated results. The results derived at the B3LYP level using the smaller 3‐21G and LANL2DZ basis sets are very close to those produced using the medium 6‐31G* basis set. The geometry of Pc obtained at the B3LYP level has D2h symmetry and the diameter of the central macrocycle is about 4 Å. The enthalpy of formation of Pc in the gas phase has been predicted to be 1518.50 kJ/mol at the B3LYP/6‐311G(2d,2p)//B3LYP/6‐31G* level via an isodesmic reaction. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001
Molecular dynamics simulations of antimicrobial peptides: From membrane binding to trans‐membrane channels
Authors: Tieleman D. P. , Sansom M. S. P. 
Published: August 2002

AbstractUsing a combination of simulations of alamethicin and other antimicrobial peptides in different environments, we discuss a number of pertinent problems in the biophysics of peptide–lipid interactions and ion channels. Molecular dynamics simulations can be used to obtain detailed information about the structure and dynamics of peptides in membrane environments. Such simulations have yielded interesting information on the dynamics of membrane proteins and of water and ions in ion channels. However, reliably simulating binding to membranes, insertion into membranes, and aggregation of peptides both in and at the surface of membranes remain challenging problems. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 166–179, 2001
A general screened Coulomb potential based implicit solvent model: Calculation of secondary structure of small peptides
Authors: Hassan Sergio A. , Mehler Ernest L. 
Published: August 2002

AbstractThe screened Coulomb potential based implicit solvent model (SCP‐ISM) was recently proposed to describe bulk solvent effects in proteins. In this work it is combined with the Monte Carlo approach of conformational memories (CM) and the PAR22 force field of CHARMM to carry out sequence to structure calculations on peptides that have been shown to adopt α‐helix and β‐hairpin conformations. Simulations at 270 K and 300 K on the peptide, CH3CO‐(AAQAA)3‐NHCH3, result in α‐helix containing populations of 60% and 53% at these two temperatures, respectively. The residue helicities were found to change dramatically between these two temperatures, and at the lower temperature are in good agreement with the experimental helicities estimated at 274 K. CM simulations on the second peptide, CH3CO‐V5DPGV5‐NH2, were carried out to study the β‐hairpin forming propensity of DPro. The calculations gave a population of about 40% β‐hairpin conformations at 300 K with the residues DPro‐Gly forming all or part of the loop. Four main subfamilies of different β‐hairpin/β‐turn structures were found. It was observed that hydrophobic interactions between specific side chains play a fundamental role in the formation and stabilization of the different types of β‐turns. For both peptides, populations of about 40% random coil structures were found. Comparison with available theoretical and experimental results is presented and discussed. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 193–202, 2001
Influence of the alkyl chain length on the excited‐state properties of 4‐dialkyl‐benzonitriles. A theoretical DFT/MRCI study
Authors: Parusel Andreas B. J. , Köhler Gottfried 
Published: August 2002

AbstractThe excited states of various di‐alkyl‐aminobenzonitriles (ABN) emitting dual fluorescence are investigated theoretically by a combination of density functional theory and multireference configuration interaction (DFT/MRCI). Experimentally, it was found that intramolecular charge transfer (ICT) emission increases on expense of the normal fluorescence with increasing n‐alkyl chain length. The long wavelength ICT band becomes the predominant fluorescence band in diisopropylaminobenzonitrile (DIABN) even in an apolar environment. The calculated energy of both the planar and twisted ICT (PICT and TICT) state increases slightly with increasing chain length relative to the energy of the first excited state at optimized planar ground‐state geometry. The good agreement of the calculated TICT state dipole moment with the experimental ICT state dipole moment leads us to the conclusion that the dual fluorescence of all linear substituted di‐alkyl ABNs originate from a TICT state. The bulky system DIABN is twisted by 33° already in the ground state and complete decoupling of donor and acceptor units takes place without a significant energy barrier. In contrast, planarization toward the PICT state is energetically disfavored. Thus, the red‐shifted fluorescence of DIABN is also assigned to emission out of the TICT state. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 149–156, 2001
Structure and reactivity of Nin (n=7–14, 19) clusters
Authors: Böyükata M. , Güvenç Z. B. , Özçelik S. , Durmus P. , Jellinek J. 
Published: August 2002

AbstractResults of a computer simulation study of Nin (n=7–14, 19) clusters, their structures, energetics, and reactivity with a D2 molecule are presented. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the clusters is modeled by an LEPS (London–Eyring–Polanyi–Sato) potential energy function. The focus is on structures of the clusters and their reactive channels. The total numbers of stable isomers of the clusters are obtained by sampling their phase space, and the isomers' energy spectra are determined. On the reactive side, dissociative chemisorptions cross sections and decay‐rate constants are calculated. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 208–215, 2001
Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase
Authors: Grembecka J. , Sokalski W. A. , Kafarski P. 
Published: August 2002

AbstractThe physical nature of the intermolecular interactions between several leucine aminopeptidase inhibitors, transition state analogs differing in functional groups, and various constituents of the enzyme active site was analyzed using the hybrid variation–perturbation decomposition of self‐consistent field and second‐order Møller–Plesset perturbation theory interaction energies. The electrostatic term constitutes the dominant contribution in the total interaction energy, although the magnitude of the remaining terms—exchange, delocalization, and correlation—seems to be non‐negligible. The total MP2 interaction energy and its dominant electrostatic term correlate reasonably well with the experimentally measured activities of the inhibitors. The application of this method for activity prediction of leucine aminopeptidase inhibitors resulted in very good agreement between calculated and measured inhibition constant values. Results confirm that the applied approach can be a valuable tool for structure‐based drug design, prediction of binding affinities, determination of protonation state and binding mode in ligand–receptor systems. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 302–310, 2001
Studies in organic mass spectrometry. Part 27. Electron ionisation induced isomerisation of 3‐aryl‐4(3H)‐quinazolinones†
Authors: Ceraulo Leopoldo , Stefano Vita Di , Ferrugia Mirella , Ludányi Krisztina , Segreto Stefania , Vékey Károly 
Published: August 2002

AbstractThe comparison between 70 eV EI (electron ionisation) mass spectra, MIKE (mass analysed ion kinetic energy) and CID (collision induced dissociation) MIKE spectra, KER (kinetic energy release) and KERD (kinetic energy release distribution) data for 2‐methyl‐3‐aryl‐4(3H)‐quinazolinones 1–4, with those of the corresponding 2‐methyl‐4‐aryloxyquinazolines 1′–4′, indicates that aryloxy radical as well as hydrogen or methyl radical losses involve the formation of common intermediates. This suggests the occurrence of migrations of aryl groups from the N‐3 atom to carboxylic oxygen in the molecular ions of 1–4. Copyright © 2001 John Wiley & Sons, Ltd.
Identification of barley and rye varieties using matrix‐assisted laser desorption/ionisation time‐of‐flight mass spectrometry with neural networks
Authors: Bloch Helle Aagaard , Petersen Marianne , Sperotto Maria Maddalena , Keşmir Can , Radzikowski Louise , Jacobsen Susanne , Søndergaard Ib 
Published: August 2002

AbstractCereal varieties are normally identified using time‐consuming methods such as visual examination of either the intact grain or one‐dimensional electrophoretic patterns of the grain storage proteins. A fast method for identification of wheat (Triticum aestivum L.) varieties has previously been developed, which combines analysis of alcohol‐soluble wheat proteins (gliadins) using matrix‐assisted laser desorption/ionisation time‐of‐flight mass spectrometry with neural networks. Here we have applied the same method for the identification of both barley (Hordeum vulgare L.) and rye (Secale cereale L.) varieties. For barley, 95% of the mass spectra were correctly classified. This is an encouraging result, since in earlier experiments only a grouping into subsets of varieties was possible. However, the method was not useful in the classification of rye, due to the strong similarity between mass spectra of different varieties. Copyright © 2001 John Wiley & Sons, Ltd.
Analysis of saccharides in beer samples by flow injection with electrospray mass spectrometry
Authors: Mauri Pierluigi , Minoggio Markus , Simonetti Paolo , Gardana Claudio , Pietta Piergiorgio 
Published: August 2002

AbstractSaccharides in foods play important roles, as they are essential substrates for fermentation processes. In brewing, the concentration of maltooligosaccharides influences the characteristics of beers and therefore their determination is of great practical interest. Electrospray ionization mass spectrometry (ESI‐MS) was applied to identify and characterise maltooligosaccharides in beer samples. The effects due to different cation concentrations and dilution of samples were studied. Furthermore, quantitative analyses of maltooligosaccharides by means of flow‐injection ESI‐MS (FI/ESI‐MS) of 1‐µL beer samples (diluted 1000‐fold) are described. Copyright © 2002 John Wiley & Sons, Ltd.
Role of free radicals in viral pathogenesis and mutation
Authors: Akaike Takaaki 
Published: August 2002

AbstractOxygen radicals and nitric oxide (NO) are generated in excess in a diverse array of microbial infections. Emerging concepts in free radical biology are now shedding light on the pathogenesis of various diseases. Free‐radical induced pathogenicity in virus infections is of great importance, because evidence suggests that NO and oxygen radicals such as superoxide are key molecules in the pathogenesis of various infectious diseases. Although oxygen radicals and NO have an antimicrobial effect on bacteria and protozoa, they have opposing effects in virus infections such as influenza virus pneumonia and several other neurotropic virus infections. A high output of NO from inducible NO synthase, occurring in a variety of virus infections, produces highly reactive nitrogen oxide species, such as peroxynitrite, via interaction with oxygen radicals and reactive oxygen intermediates. The production of these various reactive species confers the diverse biological functions of NO. The reactive nitrogen species cause oxidative tissue injury and mutagenesis through oxidation and nitration of various biomolecules. The unique biological properties of free radicals are further illustrated by recent evidence showing accelerated viral mutation by NO‐induced oxidative stress. NO appears to affect a host's immune response, with immunopathological consequences. For example, NO is reported to suppress type 1 helper T cell‐dependent immune responses during infections, leading to type 2 helper T cell‐biased immunological host responses. NO‐induced immunosuppression may thus contribute to the pathogenesis of virus infections and help expansion of quasispecies population of viral pathogens. This review describes the pathophysiological roles of free radicals in the pathogenesis of viral disease and in viral mutation as related to both nonspecific inflammatory responses and immunological host reactions modulated by NO. Copyright © 2001 John Wiley & Sons, Ltd.
Post‐genomic virology: the impact of bioinformatics, microarrays and proteomics on investigating host and pathogen interactions
Authors: Kellam Paul 
Published: August 2002

AbstractPost‐genomic research encompasses many diverse aspects of modern science. These include the two broad subject areas of computational biology (bioinformatics) and functional genomics. Laboratory based functional genomics aims to measure and assess either the messenger RNA (mRNA) levels (transcriptome studies) or the protein content (proteome studies) of cells and tissues. All of these methods have been applied recently to the study of host and pathogen interactions for both bacteria and viruses. A basic overview of the technology is given in this review together with approaches to data analysis. The wealth of information produced from even these preliminary studies has shown the generalities, subtleties and specificities of host–pathogen interactions. Such research should ultimately result in new methods for diagnosing and treating infectious diseases. Copyright © 2001 John Wiley & Sons, Ltd.
Oncogenic retroviruses in animals and humans
Authors: Burmeister Thomas 
Published: August 2002

AbstractRetrovirology emerged as a branch of science at the beginning of the last century. However, a deeper insight into the pathology of retroviruses and retrovirus‐induced cancers could only be gained after the advent of modern biochemical and molecular biological techniques in the 1970s and 1980s. This study gives an overview of the known and well‐characterised exogenous oncogenic animal retroviruses and the only human oncoretrovirus discovered thus far, HTLV‐1. It briefly reviews retrovirus genetics, mechanisms of oncogenic transformation and malignant diseases caused by retroviruses. Copyright © 2001 John Wiley & Sons, Ltd.