bluuebunny/crossref_metadata_2025_split huggingface dataset:
Conformational plasticity of the calcium‐binding pocket in the Burkholderia glumae lipase: Remodeling induced by mutation of calcium coordinating residues
Authors: Papaleo Elena , Invernizzi Gaetano 
Published: September 2010

AbstractMost bacterial lipases bind one or more Ca2+ atoms at different locations and are a suitable case of study for investigating structural effects related to calcium binding, depletion, or mutation of calcium‐binding sites. Generally Ca2+ in microbial lipases can play a crucial role in the stabilization of the whole three‐dimensional structure by mediating long‐range effects. It has been recently demonstrated that calcium binding influences thermal stability of Burkholderia glumae lipase (BGL) through the restriction of conformational plasticity of specific regions. Moreover, calcium depletion results in a highly cooperative protein unfolding, eliciting protein aggregation. To further shed light on molecular mechanisms and structural features connected to calcium binding in microbial lipases, we present a molecular dynamics investigation, based on multiple‐replica approach at different temperatures, of BGL mutants targeting the calcium‐binding site. It turns out that additional acidic residues, which are conserved in other microbial lipases, help in overcoming effects induced by mutation of D241 Ca2+‐coordinating residue, upon rearrangements induced in the calcium binding site. © 2010 Wiley Periodicals, Inc. Biopolymers 95: 117–126, 2011.
Pharmacokinetic properties of N‐nitrosofenfluramine after its administration to rats
Authors: Kaddoumi Amal , Wada Mitsuhiro , Nakashima Kenichiro 
Published: September 2010

AbstractN‐Nitrosofenfluramine (N‐Fen), a synthetic adulterant in Chinese herbal diet products, is believed to cause hepatotoxicity in people who use these products. N‐Fen is a relatively new compound, and thus pharmacological and toxicological studies are insufficient. The aim of this work was to (1) define N‐Fen's plasma pharmacokinetics and tissue distribution after single intraperitoneal (i.p.) administration of 25 mg/kg to rats; (2) define its bioavailability; and (3) identify fenfluramine (Fen) and norfenfluramine (Norf) as N‐Fen metabolites. N‐Fen rapidly appeared in the circulation and was distributed to all tissues. Norf was found to be the primary metabolite and not Fen. Plasma and tissue levels of N‐Fen and Norf were low with bioavailability of N‐Fen after i.p. administration was <3%. The AUC0−t
of N‐Fen in the liver and kidney were 6.6 and 12.1 times, respectively, greater than the brain, and 17.8 and 32.6 times, respectively, greater than the plasma. In conclusion, N‐Fen did not show local accumulation in the liver, the site of toxicity, with concentrations represented as percentage of the total dose ranginng from 0.008 to 0.122%; hence the cause of hepatotoxicity could be related to the mechanisms other than toxicity consequences accumulation. Copyright © 2010 John Wiley & Sons, Ltd.
Public attitudes toward sex offenders and their relationship to personality traits and demographic characteristics
Authors: Olver Mark E. , Barlow Ashley A. 
Published: September 2010

AbstractThe present study examined public attitudes toward the sentencing, treatment, management, and perceived dangerousness of sex offenders. Seventy‐eight university undergraduates completed a 25‐item attitude toward sex offenders survey developed for the present study, along with a five‐factor measure of personality (NEO Personality Inventory – Revised), a demographic questionnaire, and the Paulhus Deception Scale, to control for social desirability. While participants most frequently endorsed the belief that sentences were not sufficiently severe, they tended to espouse treatment and risk management alternatives to longer sentences and eschewed exceptionally severe punishments (e.g., surgical castration). Participants estimated high rates of sexual recidivism (59%), although they also estimated significantly lower recidivism rates for treated offenders. Results of a principle components analysis suggested that participant attitudes comprised two broad domains: systems attitudes (e.g., law enforcement, corrections, justice) and rehabilitative attitudes. Although few demographic differences emerged in participant attitudes, ‘openness to experience’ and ‘agreeableness’ each significantly predicted more rehabilitative attitudes, while contrary to expectations, ‘extraversion’ was significantly associated with more negative systems‐related attitudes. The results provide support that personality traits may be linked to important social attitudes, including those toward sex offenders. Copyright © 2010 John Wiley & Sons, Ltd.
Crystal Structure Prediction and Isostructurality of Three Small Molecules
Authors: Asmadi Aldi , Kendrick John , Leusen Frank J. J. 
Published: September 2010

AbstractA crystal structure prediction (CSP) study of three small, rigid and structurally related organic compounds (differing only in the position and number of methyl groups) is presented. A tailor‐made force field (TMFF; a non‐transferable force field specific for each molecule) was constructed with the aid of a dispersion‐corrected density functional theory method (the hybrid method). Parameters for all energy terms in each TMFF were fitted to reference data generated by the hybrid method. Each force field was then employed during structure generation. The experimentally observed crystal structures of two of the three molecules were found as the most stable crystal packings in the lists of their force‐field‐optimised structures. A number of the most stable crystal structures were re‐optimised with the hybrid method. One experimental crystal structure was still calculated to be the most stable structure, whereas for another compound the experimental structure became the third most stable structure according to the hybrid method. For the third molecule, the experimentally observed polymorph, which was found to be the fourth most stable form using its TMFF, became the second most stable form. Good geometrical agreements were observed between the experimental structures and those calculated by both methods. The average structural deviation achieved by the TMFFs was almost twice that obtained with the hybrid method. The TMFF approach was extended by exploring the accuracy of a more general TMFF (GTMFF), which involved fitting the force‐field parameters to the reference data for all three molecules simultaneously. This GTMFF was slightly less accurate than the individual TMFFs but still of sufficient accuracy to be used in CSP. A study of the isostructural relationships between these molecules and their crystal lattices revealed a potential polymorph of one of the compounds that has not been observed experimentally and that may be accessible in a thorough polymorph screen, through seeding, or through the use of a suitable tailor‐made additive.
An Unexplored O2‐Involved Pathway for the Decarboxylation of Saturated Carboxylic Acids by TiO2 Photocatalysis: An Isotopic Probe Study
Authors: Wen Bo , Li Yue , Chen Chuncheng , Ma Wanhong , Zhao Jincai 
Published: September 2010

AbstractThe aerobic decarboxylation of saturated carboxylic acids (from C2 to C5) in water by TiO2 photocatalysis was systematically investigated in this work. It was found that the split of C1C2 bond of the acids to release CO2 proceeds sequentially (that is, a C5 acid sequentially forms C4 products, then C3 and so forth). As a model reaction, the decarboxylation of propionic acid to produce acetic acid was tracked by using isotopic‐labeled H218O. As much as ≈42 % of oxygen atoms of the produced acetic acids were from dioxygen (16O2). Through diffuse reflectance FTIR measurements (DRIFTS), we confirmed that an intermediate pyruvic acid was generated prior to the cut‐off of the initial carboxyl group; this intermediate was evidenced by the appearance of an absorption peak at 1772 cm−1 (attributed to CO stretch of α‐keto group of pyruvic acid) and the shift of this peak to 1726 cm−1 when H216O was replaced by H218O. Consequently, pyruvic acid was chosen as another model molecule to observe how its decarboxylation occurs in H216O under an atmosphere of 18O2. With the α‐keto oxygen of pyruvic acid preserved in the carboxyl group of acetic acid, ≈24 % new oxygen atoms of the produced acetic acid were from molecular oxygen at near 100 % conversion of pyruvic acid. The other ≈76 % oxygen atoms were provided by H2O through hole/OH radical oxidation. In the presence of conduction band electrons, O2 can independently accomplish such C1C2 bond cleavage of pyruvic acid to generate acetic acid with ≈100 % selectivity, as confirmed by an electrochemical experiment carried out in the dark. More importantly, the ratio of O2 participation in decarboxylation increased along with the increase of pyruvic acid conversion, indicating the differences between non‐substituted acids and α‐keto acids. This also suggests that the O2‐dependent decarboxylation competes with hole/OH‐radical‐promoted decarboxylation and depends on TiO2 surface defects at which Ti4c sites are available for the simultaneous coordination of substrates and O2.
Applying the lens of intersectionality to UK equal opportunities and diversity policies
Authors: Bagilhole Barbara 
Published: September 2010

AbstractIncorporating the social differentiations of gender, race, disability, sexual orientation, religion or belief, and age into UK equal opportunities and diversity legislation involved creating a new single equality body for Great Britain (England, Scotland, and Wales). This paper assesses the efficacy of an Equality and Diversity Mainstreaming approach established in Northern Ireland (NI) for this new agency. It also stresses the potential value of “intersectionality” to further policy planning and development. It is argued that the combination of the NI model underpinned by the concept of intersectionality could offer a way forward for the new agency where, importantly, the issue of gender remains one of the most important axes of domination. Copyright © 2010 ASAC. Published by John Wiley & Sons, Ltd.
Sphingosine 1‐phosphate mediates chemotaxis of human primary fibroblasts via the S1P‐receptor subtypes S1P1 and S1P3 and Smad‐signalling
Authors: Gil Pilar Rivera , Japtok Lukasz , Kleuser Burkhard 
Published: September 2010

AbstractThe sphingolipid sphingosine 1‐phosphate (S1P) induces chemotaxis of primary fibroblasts. Thus, S1P exhibited a chemotactic effect in a concentration‐dependent manner from 10−6 to 10−9 M; higher concentrations resulted in a loss of migration, and lower amounts were ineffective to evoke movement toward a concentration gradient of S1P. In congruence with the migratory response, S1P caused an extension of lamellipodia at the cell periphery of human fibroblasts and a rearrangement of the cytoskeleton. These effects were visible by phalloidin staining of actin filaments as well as focal adhesion turnover. As the molecular mechanism of S1P‐mediated migration of fibroblasts has not been well characterized, we investigated whether S1P‐receptors are involved in the chemotactic response. Indeed, inhibition of Gi signalling markedly reduced motility towards S1P, suggesting an involvement of S1P‐receptor subtypes. Moreover, downregulation of S1P1 and S1P3 indicated that these S1P‐receptor subtypes are responsible for the chemotactic action of the bioactive sphingolipid. After having identified a crosstalk between Smad‐proteins and S1P‐signalling, we investigated whether Smad‐activation is involved in the chemotactic response induced by S1P. Indeed S1P caused a Smad‐activation via the S1P receptor subtypes S1P1 and S1P3. Moreover, downregulation of Smad3 diminished the ability of S1P to mediate a chemotactic response in fibroblasts, indicating a crosstalk between TGF‐β‐ and S1P‐signalling. © 2010 Wiley‐Liss, Inc.
Fine‐needle aspiration cytology diagnosis of non‐Hodgkins lymphoma in a resource‐challenged environment
Authors: Alam Kiran , Jain Anshu , Maheshwari Veena , Siddiqui Farhan Asif , Haider Nazima , Khan Arshad Hafiz 
Published: September 2010

AbstractTo establish the role of fine‐needle aspiration cytology (FNAC) as a diagnostic tool for non‐Hodgkins lymphoma in a resource challenged environment.This study was conducted on patients with lymphadenopathy, attending various clinics over a period of 18 months. FNAC of the enlarged lymph nodes was performed and biopsy, special stains and immunohistochemical staining was done in selected cases.Out of the total 275 cases, 42 cases (16%) were primary lymphoproliferative disorders. Non‐Hodgkin lymphoma comprised of 32 cases (76.2% of all lymphomas), Hodgkin lymphoma‐10 cases and the rest were metastatic carcinoma. The diagnostic accuracy for non‐Hodgkin Lymphoma was 93.3%, sensitivity 95.4%, and specificity 87.5%.FNAC is a rapid, safe, easy, and nonexpensive diagnostic technique which can be used for early diagnosis of non‐Hodgkins lymphoma. Diagn. Cytopathol. 2011. © 2010 Wiley‐Liss, Inc.
Mature hair follicles generated from dissociated cells: A universal mechanism of folliculoneogenesis
Authors: Zheng Ying , Nace Arben , Chen Wei , Watkins Krystal , Sergott Luke , Homan Ying , Vandeberg John L. , Breen Matthew , Stenn Kurt 
Published: September 2010

AbstractThe hair follicle is considered to be a model system for studying organogenesis. In our initial study using mouse cells (Zheng et al., 2005) we found that new hair follicle formation always starts from an epithelial platform: the epidermal cells aggregate, the aggregates encyst, and from the periphery of the cysts, centrifugally, hair buds, pegs, and follicles form. In this report, we extend our initial study to four distantly related mammals: opossum, rat, dog and human. We find that in these four species, plus mouse, the most trichogenic cells are found in the earliest stages of hair follicle development and that the cellular mechanism of new hair follicle formation starting from dissociated cells is largely the same. These studies suggest that there is essentially one way by which dissociated mammalian skin cells form a new hair follicle in vivo and that this mechanism has been highly conserved. Developmental Dynamics 239:2619–2626, 2010. © 2010 Wiley‐Liss, Inc.
Comparative expression pattern analysis of the highly conserved chemokines SDF1 and CXCL14 during amniote embryonic development
Authors: García‐Andrés Clara , Torres Miguel 
Published: September 2010

AbstractChemokines are secreted proteins with essential roles in leukocyte trafficking and cell migration during embryogenesis. CXCL14 displays a degree of evolutionary conservation unmatched by any other chemokine except for SDF1(CXCL12). However, its role during embryogenesis has not been studied. Here we describe the expression pattern of mouse and chicken CXCL14 during embryogenesis and compare it with that of SDF1. CXCL14 is widely expressed in embryonic ectoderm and shows a restricted and dynamic expression pattern in paraxial mesoderm, mesonephros, neural tube, and limbs. During limb development, CXCL14 marks a unique connective tissue subset that surrounds developing tendons. Comparison of CXCL14 and SDF1 reveals mostly non‐overlapping or complementary expression patterns, suggesting an interactive regulation of developmental processes by these two chemokines. Our study identifies CXCL14 as a novel marker of tendon connective tissue and provides a conceptual framework for the coordinated action of two highly conserved chemokines in embryonic development. Developmental Dynamics 239:2769–2777, 2010. © 2010 Wiley‐Liss, Inc.
Rapid remodeling of airway vascular architecture at birth
Authors: Ni Amy , Lashnits Erin , Yao Li‐Chin , Baluk Peter , McDonald Donald M. 
Published: September 2010

AbstractHypoxia and vascular remodeling in postnatal mouse trachea. Confocal image of whole mount of P3 mouse trachea stained for hypoxic cells (pimonidazole, green) and blood vessels (PECAM‐1, red). Blood vessels survive in hypoxic regions (green), but are absent or dying in vertically‐oriented dark regions that are not hypoxic, which are located mostly over regions containing cartilage. From Ni et al., Developmental Dynamics 239:2354–2366, 2010.
Platinum Complex Catalyzed Decomposition of Formic Acid
Authors: Rieckborn Timo Paul , Huber Elvira , Karakoc Emine , Prosenc Marc Heinrich 
Published: September 2010

AbstractThe decomposition of formic acid catalyzed by a cationic hydridoplatinum tetradentate phosphane complex was studied by NMR spectroscopy, isotope labeling and DFT calculations. In the initial step dihydrogen is formed by the reaction of the formic acid with the hydrido ligand yielding a platinum formate cation. The formato ligand is then transformed to CO2 by a β‐H transfer of the formate C–H bond to the Pt center revealing the initial cationic Pt–H complex. The reaction sequence was illuminated by deuterium and C‐13 isotope labeling revealing the cationic Pt–D complex as only Pt complex product if a deuterated formate ligand was used. The transfer of the hydrido ligand to an ensuing coordination site at the Pt center is assisted by the labile bonding character of the phosphane ligand. The activation energy was calculated to be +110 kJ/mol above the initial formate complex. The decomposition reaction was observed to be completely reversible yielding formic acid from CO2 and H2 at a pressure of around 40 bar. Thus, this reaction provides an excellent example for dihydrogen storage and release on demand using a Pt complex as catalyst.
Aza‐Henry Reactions of 3,4‐Dihydroisoquinoline
Authors: Ahamed Muneer , Thirukkumaran Thiru , Leung Wing Yan , Jensen Paul , Schroers Jade , Todd Matthew H. 
Published: September 2010

AbstractThe aza‐Henry reaction of 3,4‐dihydroisoquinoline is reported. The reaction is favourable in excess nitromethane under ambient conditions. Isolation of the unstable reaction product is achieved by acylation or alkylation, allowing the synthesis of Reissert‐like compounds in good yields from a one‐pot, three‐component coupling. The rates of reaction for dihydroisoquinoline and the corresponding benzylisoquinolinium ion have been investigated in the presence and absence of base. The reaction with dihydroisoquinoline probably proceeds via an azinic acid tautomer of nitromethane, a reaction pathway unavailable to the isoquinolinium ion. The traditionally problematic reduction of two of the resulting β‐nitroamine derivatives was achieved, providing access to a number of new chiral vicinal diamines.
A Highly Stereoselective Total Synthesis of (+)‐9‐epi‐Dictyostatin
Authors: Zanato Chiara , Pignataro Luca , Ambrosi Andrea , Hao Zhongyan , Gennari Cesare 
Published: September 2010

AbstractThe total synthesis of (+)‐9‐epi‐dictyostatin (1b), a diastereomer of the antimitotic marine‐sponge‐derived macrolide (–)‐dictyostatin (1a), was achieved by creating 11 stereogenic centers and 4 stereogenic double bonds with a high level of stereocontrol. The yield for the 29‐step longest linear sequence from Roche ester was 1.53 %. The final key steps to this unnatural product were the vinylzincate C10–C26 addition to aldehyde C1–C9 (leading surprisingly to a complete stereoselectivity for the 9R‐epimer), followed by Yamaguchi macrolactonization and global deprotection.
Characterization of the Nucleophilic Allylindium Species Generated from Allyl Bromide and Indium(0) in Aqueous Media (Eur. J. Org. Chem. 28/2010)
Authors: Yasuda Makoto , Haga Masahiko , Nagaoka Yasunori , Baba Akio 
Published: September 2010

AbstractThe cover picture shows the species generated in the reductive system of allyl bromide with indium(0) in water. They include monoallylindium(III) dibromide, diallylindium(III) bromide, and allyl(μ‐oxido)indium(III). These compounds were characterized on the basis of X‐ray analysis. The allylindium compounds showed nucleophilicity towards carbonyl compounds with different reactivities. Details are discussed in the Short Communication by M. Yasuda, A. Baba et al. on p. 5359 ff.
Hepatotoxicity assay using human hepatocytes trapped in microholes of a microfluidic device
Authors: Yeon Ju Hun , Na Dokyun , Park Je‐Kyun 
Published: September 2010

AbstractHepatocytes have been used forin vitrohepatotoxicity assays because of their ability to sustain intact liver‐specific functions. Here, we demonstrate a hepatotoxicity assay system using primary human hepatocytes trapped in microholes of a microfluidic device, providing a microscalein vivoliver‐like environment. We performed microfluidic hepatotoxicity assays of several drugs, including acetaminophen, verapamil, diclofenac, and benzopyrene, all of which are known to specifically affect hepatic function. The drug sensitivities in hepatocytes and HepG2 cells were measured by calculating the live cell fraction at various drug concentrations. The results indicated that hepatocytes were more sensitive to these drugs than HepG2 cells. The lethal concentration 50 values for all drugs tested were similar to those from thein vitrotoxicity data with human hepatocytes obtained from the literature. Furthermore, we developed a mathematical hepatotoxicity model based on the time‐dependent cell death profiles measured by our device. This novel assay system enabled us to analyzein vivo‐like hepatotoxicity in a microfluidic device by exploiting microstructures to mimic the microenvironment of the liver.
Lectin‐aided separation of circulating tumor cells and assay of their response to an anticancer drug in an integrated microfluidic device
Authors: Li Li , Liu Wenming , Wang Jianchun , Tu Qin , Liu Rui , Wang Jinyi 
Published: September 2010

AbstractMetastasis caused by the entry of circulating tumor cells (CTCs) into the bloodstream or lymphatic vessels is a major factor contributing to death in cancer patients. Separation of CTCs and studies on CTC–drug interactions are very important for prognostic and therapeutic implications of metastatic cancer. In this study, an integrated microfluidic device for CTC separation through the combination of lectin and microstructure is presented. This microfluidic device and lectin concanavalin A were utilized for the separation of K562 cells in whole blood samples. The results showed that the separation efficiency can reach 84%, which is much higher than that of an experiment without concanavalin A treatment. To further demonstrate the feasibility of this microfluidic device application in sequential studies after target cells were separated, the interactions of K562 cells and an anticancer drug, cytarabine, were also examined. After 6 h on‐chip treatment with cytarabine, the viabilities of K562 cells were 85.29, 77.05, and 40% for drug concentration levels of 0.25, 0.5, and 1.0 g/L, respectively. This system can facilitate the rapid and efficient in vitro investigation of CTC separation and CTC‐related studies.