bluuebunny/crossref_metadata_2025 huggingface dataset:
Amplification of the Inhibitory Activity and Reversal of the Selectivity of Miglitol by C(2′)‐Monofluorination
Authors: Prell Erik , Korb Claudia , Kluge Ralph , Ströhl Dieter , Csuk René
Published: October 2010

Selective monofluorination of the α‐glycosidase inhibitor and antidiabetic agent miglitol at positions C(2′) or C(6) creates competitive inhibitors of glycosidases. Introducing a fluorine substituent at position C(6) results in a reduced binding to the enzyme whereas fluorination at C(2′) produces an inhibitor with an activity four times higher than the parent compound. This compound is selective for the α‐galactosidase from green coffee beans. Its screening against a panel of human cell lines showed a low cytotoxicity, therefore, making this compound an interesting candidate for further clinical investigations.
Last but not least: Additional positional effects on citation and readership in arXiv
Authors: Haque Asif‐ul , Ginsparg Paul
Published: October 2010

We continue investigation of the effect of position in announcements of newly received articles, a single day artifact, with citations received over the course of ensuing years. Earlier work focused on the “visibility” effect for positions near the beginnings of announcements, and on the “self‐promotion” effect associated with authors intentionally aiming for these positions, with both found correlated to a later enhanced citation rate. Here we consider a “reverse‐visibility” effect for positions near the ends of announcements, and on a “procrastination” effect associated with submissions made within the 20 minute period just before the daily deadline. For two large subcommunities of theoretical high‐energy physics, we find a clear “reverse‐visibility” effect, in which articles near the ends of the lists receive a boost in both short‐term readership and long‐term citations, almost comparable in size to the “visibility” effect documented earlier. For one of those subcommunities, we find an additional “procrastination” effect, in which last position articles submitted shortly before the deadline have an even higher citation rate than those that land more accidentally in that position. We consider and eliminate geographic effects as responsible for the above, and speculate on other possible causes, including “oblivious” and “nightowl” effects.
Synthesis and Enhanced Photocatalytic Activity of a Hierarchical Porous Flowerlike p–n Junction NiO/TiO2 Photocatalyst
Authors: Yu Jiaguo , Wang Wenguang , Cheng Bei
Published: October 2010

Hierarchical flowerlike β‐Ni(OH)2 superstructures composed of intermeshed nanoflakes are synthesized by hydrothermal treatment with a mixed solution of C2H4(NH2)2, NaOH, and Ni(NO3)2. The as‐prepared β‐Ni(OH)2 superstructures could be easily changed into NiO superstructures without great morphology change by calcination at 400 °C for 5 h. Furthermore, the TiO2 nanoparticles can be homogeneously deposited on the surface of NiO superstructures by dispersing β‐Ni(OH)2 powders in Ti(OC4H9)4–C2H5OH mixed solution and then vaporizing to remove the ethanol at 100 °C, and finally calcination at 400 °C for 5 h. The prepared NiO/TiO2 p–n junction superstructures show much higher photocatalytic activity for photocatalytic degradation of p‐chlorophenol aqueous solution than conventional TiO2 powders and NiO superstructures prepared under the same experimental conditions. An obvious enhancement in the photocatalytic activity can be related to several factors, including formation of hierarchical porous structures, dispersion of TiO2 particles on the surface of NiO superstructures, and production of a p–n junction. Further results show that NiO/TiO2 composite superstructures can be more readily separated from the slurry system by filtration or sedimentation after photocatalytic reaction and re‐used, compared with conventional powder photocatalysts. After many recycling experiments for the photodegradation of p‐chlorophenol, the NiO/TiO2 composite sample does not exhibit any great activity loss, confirming that NiO/TiO2 sample is stable and not photocorroded.
A new stepping design method and its application in chaotic systems
Authors: Wang Hua , Zhu Xiao‐Jin , Han Zheng‐Zhi , Gao Shou‐Wei
Published: October 2010

This paper proposes a new stepping design method for a class of nonlinear systems. Based on this technique, system design is simplified greatly because many coupled nonlinear items can be considered as zero items. This method can be applied to a general class of nonlinear systems. Significantly, we have demonstrated this technique in some chaotic systems and have achieved good results. Simulation results for the Genesio chaotic system are provided to illustrate the effectiveness of the proposed scheme.

Copyright © 2010 John Wiley and Sons Asia Pte Ltd and Chinese Automatic Control Society
Anatomy of the lateral antebrachial cutaneous nerve in relation to the lateral epicondyle and cephalic vein
Authors: Wongkerdsook Wachara , Agthong Sithiporn , Amarase Chavarin , Yotnuengnit Pattarapol , Huanmanop Thanasil , Chentanez Vilai
Published: October 2010

The lateral antebrachial cutaneous nerve (LACN) is the terminal sensory branch of the musculocutaneous nerve supplying the lateral aspect of forearm. Because of its close proximity to the biceps brachii tendon (BBT), the lateral epicondyle (LE), and the cephalic vein (CV), surgery and venipuncture in the cubital fossa can injure the LACN. Measurement data regarding the relative anatomy of LACN are scarce. We, therefore, dissected 96 upper extremities from 26 males and 22 females to expose the LACN in the cubital fossa and forearm. The LACN consistently emerged from the lateral margin of BBT. It then pierced the deep fascia distal to the interepicondylar line (IEL) in 84.4% with mean distances of 1.8 ± 1.1 and 1.2 ± 0.9 cm (male and female, respectively). At the level of IEL, the LACN in all cases was medial to the LE (5.9 ± 1.1 cm male and 5.2 ± 0.9 cm female). Two types of branching were observed: single trunk (78.1%) and bifurcation (21.9%). Asymmetry in the branching pattern was observed in 6 males and 1 female. Concerning the relationship to the CV, the LACN ran medially within 1 cm at the level of IEL in 78.7%. Moreover, in 10 specimens, the LACN was directly beneath the CV. In the forearm, the LACN tends to course medial to the CV. Significant differences in the measurement data between genders but not sides were found in some parameters. These data are important for avoiding LACN injury and locating the LACN during relevant medical procedures. Clin. Anat. 24:56–61, 2011. © 2010 Wiley‐Liss, Inc.
Peripheral facial nerve communications and their clinical implications
Authors: Diamond Mark , Wartmann Christopher T. , Tubbs R. Shane , Shoja Mohammadali M. , Cohen‐Gadol Aaron A. , Loukas Marios
Published: October 2010

The facial nerve (CN VII) nerve follows a torturous and complex path from its emergence at the pontomedullary junction to its various destinations. It exhibits a highly variable and complicated branching pattern and forms communications with several other cranial nerves. The facial nerve forms most of these neural intercommunications with branches of all three divisions of the trigeminal nerve (CN V), including branches of the auriculotemporal, buccal, mental, lingual, infraorbital, zygomatic, and ophthalmic nerves. Furthermore, CN VII also communicates with branches of the vestibulocochlear nerve (CN VIII), glossopharyngeal nerve (CN IX), and vagus nerve (CN X) as well as with branches of the cervical plexus such as the great auricular, greater, and lesser occipital, and transverse cervical nerves. This review intends to explore the many communications between the facial nerve and other nerves along its course from the brainstem to its peripheral branches on the human face. Such connections may have importance during clinical examination and surgical procedures of the facial nerve. Knowledge of the anatomy of these neural connections may be particularly important in facial reconstructive surgery, neck dissection, and various nerve transfer procedures as well as for understanding the pathophysiology of various cranial, skull base, and neck disorders. Clin. Anat. 24:10–18, 2011. © 2010 Wiley‐Liss, Inc.
Transcriptional activity analysis of promoter region of human PAX9 gene under dexamethasone, retinoic acid, and ergocalciferol treatment in MCF‐7 and MDPC23
Authors: Ramenzoni Liza L. , Saito Cristiane P.B. , McCormick J. Justin , Line Sérgio R.P.
Published: October 2010

PAX9 gene is a member of the family homeobox of transcription factors and performs important function in development and organogenesis. Mutations in PAX9 coding sequences have been implicated in autosomal dominant oligodontia affecting predominantly permanent molars and second premolars. Previous studies have shown that PAX9 is required for secondary palate development and teratogens have been identified as inducers of a tooth and craniofacial malformations. This work focused on the analysis on the 5′‐flanking region of the PAX9 gene studying the influence of retinoic acid, dexamethasone, and vitamin D on the expression of PAX9 by expression constructs that carry the reporter gene luciferase. As results, retinoic acid and dexamethasone showed progressive decrease of PAX9 expression. PAX9‐pGL3B1 and PAX9‐pGL3B2 promoter was inhibited under the treatment of dexamethasone and ergocalciferol. Retinoic acid and dexamethasone did not alter PAX9‐pGL3B3 behavior indicating that sequences present between −1106 and +92 were important for the transcriptional activity of PAX9 promoter. In this study, we characterized the transcriptional activity of specific regions of the PAX9 promoter gene and we demonstrated that retinoic acid and ergocalciferol can modulate the transcriptional activity of PAX9 gene. Copyright © 2010 John Wiley & Sons, Ltd.
sFas levels increase in response to cisplatin‐based chemotherapy in lung cancer patients
Authors: Ulukaya Engin , Acilan Ceyda , Yilmaz Meryem , Yilmaztepe‐Oral Arzu , Ari Ferda , Zik Berrin , Ursavas Ahmet , Tokullugil Asuman H.
Published: October 2010

The Fas/Fas Ligand (FasL) system and survivin have counteracting roles in cell survival. Therefore, we explored the role of circulating soluble Fas (sFas) and the tissue levels of Fas and survivin with regard to response to chemotherapy in lung cancer patients. Serum samples from 52 lung cancer patients and 54 control subjects (19 benign lung disease and 35 healthy control subjects) were collected prior to and 24 and 48 h after chemotherapy. sFas was statistically significantly higher in the cancer group than that in the control groups (p < 0.001). Baseline (before chemotherapy) sFas values showed a statistically significant inverse correlation with overall survival (r = −0.599, p < 0.001). There was a significant increase in serum sFas levels 24 h after treatment (p < 0.05). Contrarily, tissue levels of Fas and survivin were not changed following the chemotherapy (p > 0,05). In conclusion, increased sFas may be an indicator of poor outcome in lung cancer patients. However, cisplatin‐based chemotherapy may not be effective via neither the Fas/FasL system nor survivin pathway. Indeed, larger sample size is required for further evaluation. Copyright © 2010 John Wiley & Sons, Ltd.
Association study between methylenetetrahydrofolate reductase gene polymorphisms and Graves' disease
Authors: Mao Renfang , Fan Yihui , Zuo Lulu , Geng Dongfeng , Meng Fantao , Zhu Jing , Li Qiang , Qiao Hong , Jin Yan , Bai Jing , Fu Songbin
Published: October 2010

5,10‐Methylenetetrahydrofolate reductase (MTHFR) catalyzes the metabolism of folate and nucleotides, which are essential for DNA synthesis and methylation. It is highly polymorphic, and its variant genotypes result in lower enzymatic activity and higher plasma homocysteine. Previous studies have provided evidence that a high prevalence of MTHFR gene polymorphisms is frequently detected in patients with autoimmune disease, suggesting a novel genetic association with autoimmune disorders. However, the genetic association between MTHFR and Graves' disease (GD), one of the most common autoimmune diseases, has not been studied. Here, we designed a clinic‐based case–control study including 199 GD cases and 235 healthy controls to examine the associations between three common MTHFR polymorphisms (i.e., C677T, A1298C, and G1793A) and GD. Surprisingly, logistic regression analysis shows MTHFR 677CT + TT genotypes are associated with an approximately 42% reduction in the risk of GD in women (adjusted OR = 0.58, 95% CI = 0.3–0.9), compared to the CC genotype, indicating a significant protective effect of 677CT + TT genotypes. Our result provides epidemiological evidence that MTHFR mutation (C677T) protects women from GD. The protective effect, possibly obtained by influencing DNA methylation, should be confirmed in a large number of cohorts. Copyright © 2010 John Wiley & Sons, Ltd.
Association analysis of the E‐selectin 98G > T polymorphism and the risk of childhood ischemic stroke
Authors: Sarecka‐Hujar Beata , Zak Iwona , Emich‐Widera Ewa , Kopyta Ilona , Pilarska Ewa , Pienczk‐Reclawowicz Karolina
Published: October 2010

Genes related to platelet and arterial endothelial function have been recently considered as independent risk factors for stroke. We aimed to analyze a relationship between the E‐selectin 98G > T polymorphism and stroke in children and to observe the transmission of E‐selectin alleles from heterozygous parents to their affected children. We studied 59 children after stroke, 112 parents, and 87 healthy children. The E‐selectin 98G > T polymorphism was analyzed with the polymerase chain reaction‐restriction fragment length polymorphism (PCR‐RFLP) method. The frequency of the 98T allele in patients was almost twofold lower than in controls (5.1% vs. 9.8%, p = 0.145, odds ratios (OR) = 0.49) as well as carriers of the 98T allele (19.5% in controls vs. 8.5% in cases, p = 0.067, OR = 0.38). The G allele of the E‐selectin 98G > T polymorphism was more frequently transmitted to the children after stroke compared to the T allele (68% vs. 32%). In conclusion, we did not confirm the relationship between the 98G > T polymorphism of the E‐selectin gene and childhood ischemic stroke. There is still a need for further studies. Copyright © 2010 John Wiley & Sons, Ltd.
An EF‐hands protein, centrin‐1, is an EGTA‐sensitive SUMO‐interacting protein in mouse testis
Authors: Tanaka Niina , Goto Miki , Kawasaki Azusa , Sasano Takashi , Eto Ko , Nishi Ryotaro , Sugasawa Kaoru , Abe Shinichi , Saitoh Hisato
Published: October 2010

A multifunctional calcium‐binding protein, centrin‐1, is specifically expressed in male germ cells, certain neurons and ciliated cells. We identified centrin‐1 as a protein interacting with SUMO‐2/3 using yeast two‐hybrid screening of a mouse testicular cDNA library. In bead halo assays, the interaction between centrin‐1 and SUMO‐2/3 was reduced in the presence of EGTA and facilitated by the addition of CaCl2. immunostaining of seminiferous tubules in 35‐day‐old mouse testes revealed that cells in the layer containing spermatogonia showed colocalization of SUMO‐2/3 with centrin‐1 in cytoplasmic spots. Identification of centrin‐1 as the EGTA‐sensitive SUMO‐2/3‐interacting protein indicates the possible role of calcium in modulating the centrin‐1–SUMO‐2/3 interaction and suggests the importance of this interaction in mouse testis. Copyright © 2010 John Wiley & Sons, Ltd.
Development of an Activity‐Based Probe for Autotaxin
Authors: Cavalli Silvia , Houben Anna J. S. , Albers Harald M. H. G. , van Tilburg Erica W. , de Ru Arnoud , Aoki Junken , van Veelen Peter , Moolenaar Wouter H. , Ovaa Huib
Published: October 2010

Autotaxin (ATX), or ecto‐nucleotide pyrophosphatase/phosphodiesterase 2 (ENPP2), is a secreted lysophospholipase D that hydrolyses lysophosphatidylcholine into the lipid mediator lysophosphatidic acid (LPA), a mitogen and chemoattractant for many cell types. ATX has been implicated in tumour progression and inflammation, and might serve as a biomarker. Here we describe the development of a fluorescent activity‐based probe that covalently binds to the active site of ATX. The probe consists of a lysophospholipid‐based backbone linked to a trapping moiety that becomes reactive after phosphate ester hydrolysis, and a Cy5 fluorescent dye to allow visualisation of active ATX. The probe reacts specifically with the three known isoforms of ATX, it competes with small‐molecule inhibitors for binding to ATX and allows ATX activity in plasma to be determined. Our activity‐based reporter will be useful for monitoring ATX activity in biological fluids and for inhibitor screening.
Selective Adsorbents Enhancing Exhaust Air Treatment for the Food‐Processing Industry
Authors: Täffner T. , Niemeyer B. , Liu M.Sc. Y. , Bischoff M. , Birkenseer M.
Published: October 2010

Es werden Methoden und Kriterien zur Auswahl und Charakterisierung spezifisch wirkender Adsorbentien vorgestellt. Die Untersuchungen sollen ein neues multivariates Clusterverfahren für Adsorptive verifizieren, das gegenüber den sonst üblichen Screeningverfahren den zeitlichen und materiellen Aufwand zur Auswahl optimierter Adsorbentien minimiert. Die Bedeutung der Adsorption von Wasserdampf und die Einflussmöglichkeiten durch Modifikationen der Adsorbentien werden vorgestellt. Abschließend werden die wirtschaftlichen und technischen Vorteile adsorptiver Trennverfahren zur Abluftbehandlung in lebensmittelverarbeitenden Betrieben diskutiert.
Human papillomavirus genotype detection from archival papanicolaou‐stained cervical tests
Authors: Tabrizi Sepehr N. , Taylor Nicole , McCullough Michael J. , Phillips Gillian , Wark John , Gertig Dorota , Petersen Rodney W. , Saville Marion , Garland Suzanne M.
Published: October 2010

BACKGROUND:

Archival Papanicolaou (Pap)‐stained cervical cytology tests may be the only source of a clinical sample for the evaluation of previous human papillomavirus (HPV) infection. Pap tests are ideal because the majority of women in countries with comprehensive screening programs would have had several collected and stored.

METHODS:

In the current study, HPV detection and genotyping were compared in samples collected from a conventionally fixed Pap test with those collected using an endocervical brush and collected in PreservCyt (liquid‐based) in 87 women undergoing management for a high‐grade Pap test abnormality. Cytology slides were scanned to create high‐resolution digital images before the removal of cells because the DNA extraction process resulted in the destruction of the cells from the original sample.

RESULTS:

All previously identified high‐grade abnormalities on the Pap tests were detectable on the digital images. β‐globin was detected in all extracted Pap tests, indicating the presence of recoverable, amplifiable DNA. A total of 62 (71.3%) and 59 (67.8%) tests were found to have high‐risk (HR) HPV detected on PreservCyt and fixed Pap test slides, respectively, with >87% concordance for the detection of HR HPV genotypes. Complete HPV genotyping concordance was observed in 62% and was partial in 26% of sample pairs, with very good agreement for HPV types 16 and 18 (κ = 0.850 and 0.903, respectively). Only 1 Pap test slide was found to be positive whereas the PreservCyt had no detectable HPV DNA, demonstrating a low false‐positive rate (1%).

CONCLUSIONS:

The results of the current study confirm that imaging and subsequent HPV detection and genotyping in archival cervical smears can offer accuracy in HPV detection that is comparable to endocervical brush‐collected PreservCyt samples. Cancer (Cancer Cytopathol) 2010;. © 2010 American Cancer Society.
Origin of adult‐type pigment cells forming the asymmetric pigment pattern, in Japanese flounder (Paralichthys olivaceus)
Authors: Yamada Toshiyuki , Okauchi Masanori , Araki Kazuo
Published: October 2010

The flatfish‐specific asymmetric pigment pattern depends on the asymmetric appearance of adult‐type pigment cells after the late metamorphic stages. To understand the mechanism enabling the formation of this asymmetric pattern, we investigated the behavior of pigment cell latent precursors in postembryonic Japanese flounder, Paralichthys olivaceus, by analysis of the expression patterns of pigment lineage markers (colony stimulating factor 1 receptor, dopachrome tautomerase, kit) and the DiI (DiO) labeling test for latent precursors. We found that, throughout the larval stages, pigment cell latent precursors were predominantly localized along the dorsal and ventral margins of the flank symmetrically and migrated continuously from these regions to the lateral sides symmetrically, and after late metamorphic stages these precursors differentiated into adult‐type pigment cells on the lateral side asymmetrically. We conclude that adult‐type pigment cells that form the asymmetric pigment pattern are continuously derived from the dorsal and ventral margins of the flank during larval development. Developmental Dynamics 239:3147–3162, 2010. © 2010 Wiley‐Liss, Inc.
A study of goat SRY protein expression suggests putative new roles for this gene in the developing testis of a species with long‐lasting SRY expression
Authors: Montazer‐Torbati Fatemeh , Kocer Ayhan , Auguste Aurélie , Renault Lauriane , Charpigny Gilles , Pailhoux Eric , Pannetier Maëlle
Published: October 2010

The testis‐determining gene SRY is not well‐conserved among mammals, and particularly between mouse and other mammals. To evaluate SRY function in a nonrodent species, we produced an antibody against goat SRY and used it to investigate the expression pattern of SRY throughout goat testicular development. By contrast with the mouse, SRY is primarily expressed in most cells of XY genital‐ridges and not solely in pre‐Sertoli cells. Between cord formation and prepuberty, SRY remains expressed in both Sertoli and germinal cells. During adulthood, SRY expression declines and then disappears from meiotic germ cells, only remaining present at low levels in some spermatogonia. Unlike the germinal lineage, SRY continues to be highly expressed in adult Sertoli cells with a typical nuclear staining. Our data indicate that in goat, the role of SRY may not be limited to testis determination and could have other functions in testicular maintenance and hence male fertility. Developmental Dynamics 239:3324–3335, 2010. © 2010 Wiley‐Liss, Inc.
NCN Chelated Organoantimony(III) and Organobismuth(III) Phosphinates and Phosphites: Synthesis, Structure and Reactivity
Authors: Svoboda Tomáš , Jambor Roman , Růžička Aleš , Padělková Zdeňka , Erben Milan , Dostál Libor
Published: October 2010

The reaction of the organoantimony and organobismuthoxides [LSbO]2 (1) and [LBiO]2 (2), where L = [2,6‐(Me2NCH2)2C6H3]–, with phenylphosphinic acid in a 1:4 molar ratio gave the molecular organoantimony and organobismuth phosphinates LM[OP(H)(O)(Ph)]2 [M = Sb (3), Bi (4)]. Similarly, the reaction of 1 and 2 with H3PO3 gave the secondary phosphites LM[OP(H)(O)(OH)]2 [M = Sb (5), Bi (6)] or the fully deprotonated phosphite {LM[O2P(H)(O)]}2 [M = Sb (7), Bi (8)] depending on whether the molar ratio of the starting materials was 1:4 or 1:2. The syntheses of novel mixed phosphinate‐phosphite LSb[OP(H)(O)(OH)][OP(H)(O)(Ph)] (9), phosphonate‐phoshinate LSb[OP(tBu)(O)(OH)][OP(H)(O)(Ph)] (10) and phosphonate‐phosphite LSb[OP(tBu)(O)(OH)][OP(H)(O)(OH)] (11) compounds are also described. While the organoantimony compounds 3, 5 and 7 are stable in solution, the organobismuth congeners showed only limited stability in solution and underwent a redox process involving to the reduction of the bismuth ions, and oxidation of the phosphorus ions from the +III to +V oxidation state. The reaction pathway associated with the redox process was studied with the system bismuth oxide 2 + Ph2P(O)(H), which gave compound LBi[OP(O)(Ph)2]2 (14) as a result of the oxidation of the phosphorus ion. All compounds were characterized by elemental analysis, 1H, 13C and 31P NMR spectroscopy and IR spectroscopy. The solid‐state molecular structures of compounds 3, 5a {LM[O2P(H)(O)][(HO)2P(H)(O)]} and 7 were determined by X‐ray diffraction.
A Novel Water‐Soluble Hexanuclear Bismuth Oxido Cluster – Synthesis, Structure and Complexation with Polyacrylate (Eur. J. Inorg. Chem. 30/2010)
Authors: Miersch Linda , Rüffer Tobias , Lang Heinrich , Schulze Steffen , Hietschold Michael , Zahn Dirk , Mehring Michael
Published: October 2010

The cover picture shows a novel hexanuclear bismuth oxido cluster [Bi6O4(OH)4(OTf)6], which forms a 1D coordination polymer in the solid state but is highly soluble in water and polar organic solvents. The reaction of the bismuth oxido cluster with sodium polyacrylate gave a nano‐sized hybrid material still soluble in aqueous solution. A snapshot from a molecular dynamics simulation is shown as an example of the apparent complexation of [Bi6O4(OH)4]6+ by polyacrylate in water. The synthesis and structure of [Bi6O4(OH)4(OTf)6] as well as its complexation with polyacrylate are reported in the article by D. Zahn, M. Mehring et al. on p. 4763 ff.
(R)‐(+)‐[VCD(–)984]‐4‐Ethyl‐4‐methyloctane: A Cryptochiral Hydrocarbon with a Quaternary Chiral Center. (1) Synthesis of the Enantiopure Compound and Unambiguous Determination of Absolute Configuration
Authors: Fujita Takuma , Obata Kazuhiro , Kuwahara Shunsuke , Nakahashi Atsufumi , Monde Kenji , Decatur John , Harada Nobuyuki
Published: October 2010

Enantiopure (R)‐(+)‐[VCD(–)984]‐4‐ethyl‐4‐methyloctane (1), a cryptochiral hydrocarbon with a quaternary chiral center, was synthesized by the use of 2‐methoxy‐2‐(1‐naphthyl)propionate (MαNP) and (–)‐camphorsultam dichlorophthalic (CSDP) acid methods. The diastereomeric MαNP and CSDP acid esters prepared from racemic 2‐butyl‐2‐methyl‐1‐tetralols, were effectively separated by HPLC on silica gel, and their absolute configurations were unambiguously determined by X‐ray crystallographic analysis and 1H NMR anisotropy methods. The recovered enantiopure 2‐butyl‐2‐methyl‐1‐tetralol [(1S,2S)‐(+)‐cis‐9] was then converted into the hydrocarbon (+)‐1, the R absolute configuration of which was unambiguously determined for the first time. The structure of hydrocarbon 1 was also confirmed by NMR HSQC‐TOCSY analysis.
(R)‐(+)‐[VCD(–)984]‐4‐Ethyl‐4‐methyloctane: A Cryptochiral Hydrocarbon with a Quaternary Chiral Center. (2) Vibrational CD Spectra of Both Enantiomers and Absolute Configurational Assignment
Authors: Kuwahara Shunsuke , Obata Kazuhiro , Fujita Takuma , Miura Nobuaki , Nakahashi Atsufumi , Monde Kenji , Harada Nobuyuki
Published: October 2010

To characterize precisely the chiroptical properties of 4‐ethyl‐4‐methyloctane (1), one of the so‐called cryptochiral compounds, the enantiomer (S)‐(–)‐[VCD(+)984]‐1 was synthesized in an enantiopure form. The observed specific rotation values at 365 nm of both enantiomers agreed well, but were opposite in sign, confirming their enantiomeric relationship, although their absolute values were very small, reflecting their cryptochirality. The vibrational circular dichroism (VCD) spectra of both enantiomers were measured neat and showed characteristic Cotton effects around 1150–900 cm–1; the VCD spectral curves were mirror images of each other. Based on the observed positive VCD band at 984 cm–1 for (S)‐(–)‐1, its absolute configuration was fully designated as (S)‐(–)‐[VCD(+)984]‐1. The VCD spectrum was quantum chemically calculated by the DFT MO method at the B3PW91/6‐31G(d,p) level, and the simulated VCD curve for (S)‐1 agreed very well with the observed VCD spectrum of (S)‐(–)‐1, confirming the absolute configuration.
Heteroaromatic Cation‐Based Chromophores: Synthesis and Nonlinear Optical Properties of Alkynylazinium Salts
Authors: Cañeque Tatiana , Cuadro Ana M. , Alvarez‐Builla Julio , Pérez‐Moreno Javier , Clays Koen , Marcelo Gema , Mendicuti Francisco , Castaño Obis , Andrés José L. , Vaquero Juan J.
Published: October 2010

A variety of alkynylazinium cationic (D‐π‐A+) chromophores were prepared in good yields by the reaction of bromoazinium (pyridinium, quinolinium, and isoquinolinium iodides) with alkynes under Sonogashira conditions. The analysis of the experimentally recorded spectra is supported by quantum chemical calculations using restricted configuration interaction and density functional methods. First‐order hyperpolarizabilities of (D‐π‐A+) azinium‐based cations as a new class of second‐order nonlinear optical (NLO) chromophores were also studied by hyper‐Rayleigh scattering experiments and computational procedures.
New Macrocyclic Peptidomimetics Containing 5‐Aminothiophene Subunits
Authors: Özbek Hülya , Lentz Dieter , Reissig Hans‐Ulrich
Published: October 2010

The synthesis of a new class of cyclic peptidomimetics containing 5‐aminothiophene subunits in their backbone is presented. A modified Gewald reaction was applied as a key step in the synthesis of the thiophene amino acid that was used as a building block in the synthesis of linear oligomers by using standard peptide coupling protocols. Macrocyclization was achieved under high dilution by using EDCI as a coupling reagent. The conformations of an acyclic dimer and a cyclic tetramer were determined by X‐ray crystallographic analyses.
Plumbagin: A New Route to the Electroanalytical Determination of Cystine
Authors: Damle Madhura S. , Newton Laura A. A. , Villalba Maria Marti , Leslie Ray , Davis James
Published: October 2010

The interaction between 5‐hydroxy‐1,4‐naphthoquinone and cysteine was found to give a clearly resolved voltammetric signature that could be used as an electrochemical assay for the thiol. A structure‐function study assessed the nature of the resulting voltammetric profile and the highly selective response to cysteine. The translation of the system as the basis of an assay for the determination of cystine was investigated using mercaptopropanol as the in situ reducing agent. The lack of response to the latter and high recovery performance of the label opens up a new direction for the one pot, mercury free determination of cystine.
Electrocatalytic Determination of Histamine on a Nickel‐Film Glassy Carbon Electrode
Authors: Švarc‐Gajić Jaroslava , Stojanović Zorica
Published: October 2010

The electrocatalysed oxidation of histamine on a thin film nickel electrode was investigated for the purpose of its chronopotentiometric determination. The oxidation mechanism implies complex and combined processes of histamine physical adsorption and consequent oxidation via joined oxidation potency of a constant current and electrochemically generated nickel‐oxihydroxide, which played a role of an electron transfer catalyst. Experimental parameters affecting the oxidation process, including type and concentration of supporting electrolyte, initial potential, oxidation current, temperature and concentration time, were optimised. Using a 240 s accumulation time, limit of detection and quantitation were 0.11 mg L−1 and 0.29 mg L−1 of histamine, respectively.
Evaluation of oncogenic human papillomavirus RNA and DNA tests with liquid‐based cytology in primary cervical cancer screening: The FASE study
Authors: Monsonego Joseph , Hudgens Michael G. , Zerat Laurent , Zerat Jean‐Claude , Syrjänen Kari , Halfon Philippe , Ruiz Fabrice , Smith Jennifer S.
Published: October 2010

The APTIMA® HPV Assay (AHPV) allows detection of 14 high‐risk human papillomavirus (HPV) RNA types in cervical specimens. Until present, the assay has been compared to HPV DNA tests only in triage settings. Herein, we compare AHPV with a DNA assay (Hybrid Capture® 2; HC2) and liquid‐based cytology (LBC; using PreservCyt® ThinPrep liquid Pap) in a screening setting (French APTIMA screening evaluation [FASE] study). Women (N = 5,006) aged 20–65 were screened by gynecologists in 17 private practices in Paris, France. One cervical specimen was collected and tested with LBC, AHPV and HC2 assays. Women were referred to colposcopy if they were ASC‐US+ in LBC or HPV positive in either HPV assay. To control for verification bias, a random group (14%) with normal LBC and dually HPV negative tests underwent colposcopy. Data from 4,429 women were analyzed. Sensitivity, specificity and predictive values were calculated for the three tests. AHPV and HC2 were highly sensitive for CIN2+ (92.0% and 96.7%) and CIN3+ (95.7% and 95.3%) detection and much more sensitive than LBC (69.1% for CIN2+ and 73.3% for CIN3+). Specificity of AHPV was higher than that of HC2, but similar to that of LBC (p < 0.001). Combining LBC with either HPV test slightly increased sensitivity but compromised specificity. AHPV assay is both specific and sensitive for the detection of high‐grade precancerous lesions and may be considered as an option for routine cervical cancer screening for women over 20 years of age.
A simple, flexible estimator for count and other ordered discrete data
Authors: Mroz Thomas A.
Published: October 2010

This paper examines a flexible way to model empirically discrete data outcomes using ‘hazard rate’ decompositions. It presents a general data‐generating mechanism based on potential outcomes to describe why the approach should work for almost any discrete distribution. Monte Carlo evidence indicates that these models estimate well the impacts of covariates on expected counts when the data follow a Poisson distribution. With data from more complex processes, these estimators continue to perform well. Since most economic count outcomes arise from occurrence‐dependent behavioral processes, using flexibly estimated distributions should reduce the dependence of results on convenient but invalid assumptions. Copyright © 2010 John Wiley & Sons, Ltd.
Extremely localized nonorthogonal orbitals by the pairing theorem
Authors: Zoboki T. , Mayer I.
Published: October 2010

Using the concepts of Löwdin pairing theorem, a method is developed to calculate extremely localized, but nonorthogonal, sets of molecular orbitals and their strictly localized counterparts. The method is very suitable to study to what extent a given model of bonding in a given molecule can be considered adequate from the point of view of the actual LCAO‐MO (Hartree Fock or DFT) wave function and is expected to be useful for doing local approximations of electron correlation. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010.
The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen‐III decarboxylase
Authors: Bushnell Eric A. C. , Erdtman Edvin , Llano Jorge , Eriksson Leif A. , Gauld James W.
Published: October 2010

In humans, uroporphyrinogen decarboxylase is intimately involved in the synthesis of heme, where the decarboxylation of the uroporphyrinogen‐III occurs in a single catalytic site. Several variants of the mechanistic proposal exist; however, the exact mechanism is still debated. Thus, using an ONIOM quantum mechanical/molecular mechanical approach, the mechanism by which uroporphyrinogen decarboxylase decarboxylates ring D of uroporphyrinogen‐III has been investigated. From the study performed, it was found that both Arg37 and Arg50 are essential in the decarboxylation of ring D, where experimentally both have been shown to be critical to the catalytic behavior of the enzyme. Overall, the reaction was found to have a barrier of 10.3 kcal mol−1 at 298.15 K. The rate‐limiting step was found to be the initial proton transfer from Arg37 to the substrate before the decarboxylation. In addition, it has been found that several key interactions exist between the substrate carboxylate groups and backbone amides of various active site residues as well as several other functional groups. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011.
The opsin shift and mechanism of spectral tuning in rhodopsin
Authors: Rajamani Ramkumar , Lin Yen‐Lin , Gao Jiali
Published: October 2010

Molecular dynamics simulations and combined quantum mechanical and molecular mechanical calculations have been performed to investigate the mechanism of the opsin shift and spectral tuning in rhodopsin. A red shift of −980 cm−1 was estimated in the transfer of the chromophore from methanol solution environment to the protonated Schiff base (PSB)‐binding site of the opsin. The conformational change from a 6‐s‐cis‐all‐trans configuration in solution to the 6‐s‐cis‐11‐cis conformer contributes additional −200 cm−1, and the remaining effects were attributed to dispersion interactions with the aromatic residues in the binding site. An opsin shift of 2100 cm−1 was obtained, in reasonable accord with experiment (2730 cm−1). Dynamics simulations revealed that the 6‐s‐cis bond can occupy two main conformations for the β‐ionone ring, resulting in a weighted average dihedral angle of about −50°, which may be compared with the experimental estimate of −28° from solid‐state NMR and Raman data. We investigated a series of four single mutations, including E113D, A292S, T118A, and A269T, which are located near the PSB, along the polyene chain of retinal and close to the ionone ring. The computational results on absorption energy shift provided insights into the mechanism of spectral tuning, which involves all means of electronic structural effects, including the stabilization or destabilization of either the ground or the electronically excited state of the retinal PSB. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011.
Theoretical study on phosphorescence efficiency and color tuning from orange to blue‐green of Ir(III) complexes based on substituted 2‐phenylimidazo[1,2‐a]pyridine ligand
Authors: Li Xiao‐Na , Wu Zhi‐Jian , Li Xi‐Yan , Zhang Hong‐Jie , Liu Xiao‐Juan
Published: October 2010

The geometrical structures, phosphorescence quantum yields, and electroluminescence (EL) efficiency of six iridium(III) complexes containing 2‐phenylimidazo[1,2‐a]pyridine ligand are investigated by density functional theory (DFT), which show a wide color tuning of photoluminescence from orange (λem = 550 nm) to blue‐green (λem = 490 nm). The calculated results shed some light on the reasons of the remarkably manipulated excited‐state and EL properties through substitution effect. The Mulliken charge calculation reveals that attached CF3 groups on phenyl and imidazo[1,2‐a]pyridine (impy) moieties (4) can make both of them as electron‐deficient region, which will lead to the contraction of the whole coordination sphere and strengthen the metal–ligand interaction. While attaching two CF3 groups on phenyl ring can make it more electron‐deficient, which will induce electron transferring from acac and impy fragment to phenyl ring, and also result in the contracted structure. The largest metal‐to‐ligand charge transfer (3MLCT) character and the smaller S1–T1 energy gap (ΔES1−T1) value increase the emission quantum yields of 4 and 6 than other complexes. For EL efficiency, because of the similar highest occupied molecular orbital (HOMO) levels of 4 and 6 to that of holes injection material poly(N‐vinylcarbazole) (PVK) and the larger dipole moments, majority hole will be accumulated on the HOMO of 4 and 6. Combination with the lower lowest unoccupied molecular orbital energy levels compared with PVK, the recombination zones of 4 and 6 can be well confined within emitting material layer (EML) and lead to the higher EL efficiency. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011.
Carotid plaque assessment using fast 3D isotropic resolution black‐blood MRI
Authors: Balu Niranjan , Yarnykh Vasily L. , Chu Baocheng , Wang Jinnan , Hatsukami Thomas , Yuan Chun
Published: October 2010

Black‐blood MRI is a promising tool for carotid atherosclerotic plaque burden assessment and compositional analysis. However, current sequences are limited by large slice thickness. Accuracy of measurement can be improved by moving to isotropic imaging but can be challenging for patient compliance due to long scan times. We present a fast isotropic high spatial resolution (0.7 × 0.7 × 0.7 mm3) three‐dimensional black‐blood sequence (3D‐MERGE) covering the entire cervical carotid arteries within 2 min thus ensuring patient compliance and diagnostic image quality. The sequence is optimized for vessel wall imaging of the carotid bifurcation based on its signal properties. The optimized sequence is validated on patients with significant carotid plaque. Quantitative plaque morphology measurements and signal‐to‐noise ratio measures show that 3D‐MERGE provides good blood suppression and comparable plaque burden measurements to existing MRI protocols. 3D‐MERGE is a promising new tool for fast and accurate plaque burden assessment in patients with atherosclerotic plaque. Magn Reson Med, 2011. © 2010 Wiley‐Liss, Inc.
Detecting blood–brain barrier disruption within minimal hemorrhage following transcranial focused ultrasound: A correlation study with contrast‐enhanced MRI
Authors: Weng Jun‐Cheng , Wu Sheng‐Kai , Lin Win‐Li , Tseng Wen‐Yih I.
Published: October 2010

Focused ultrasound combined with an intravascular ultrasound contrast agent can induce transient disruption of the blood–brain barrier, and the blood–brain barrier disruption can be detected by contrast‐enhanced MRI. There is, however, no study investigating the ability of various MR methods to detect focused ultrasound–induced blood–brain barrier disruption within minimal hemorrhage. Sonication was applied to 15 rat brains with four different doses of ultrasound contrast agent (0, 10, 30, or 50 μL/kg), and contrast‐enhanced T1‐weighted spin echo, gradient echo images, and longitudinal relaxation rate mapping along with effective transverse relaxation time–weighted and susceptibility‐weighted images were acquired. Volume‐of‐interest–based and threshold‐based analyses were performed to quantify the contrast enhancement, which was then correlated with the ultrasound contrast agent dose and with the amount of Evans blue extravasation. Both effective transverse relaxation time–weighted and susceptibility‐weighted images did not detect histology‐proved intracranial hemorrhage at 10 μL/kg, but MRI failed to detect mild intracranial hemorrhage at 30 μL/kg. All tested sequences showed detectable contrast enhancement increasing with ultrasound contrast agent dose. In correlating with Evans blue extravasation, the gradient echo sequence was slightly better than the spin echo sequence and was comparable to longitudinal relaxation rate mapping. In conclusion, both gradient echo and spin echo sequences were all reliable in indicating the degree of focused ultrasound–induced blood–brain barrier disruption within minimal hemorrhage. Magn Reson Med, 2011. © 2010 Wiley‐Liss, Inc.
The experiences of pregnancy in women with SSA/Ro52 autoantibodies
Authors: Tingström Joanna , Barimani Mia , Sonesson Sven‐Erik , Wahren‐Herlenius Marie , Henriksson Elisabet Welin
Published: October 2010

Objective: Congenital heart block may develop in the foetus during pregnancy in SSA/Ro52 autoantibody‐positive women. The aim of this study was to investigate how women with SSA/Ro52 autoantibodies experience their pregnancy in terms of the risk of developing foetal heart block, and in undergoing serial ultrasound Doppler echocardiography to detect early signs of congenital heart block.

Methods: Data were collected through individual semi‐structured interviews with SSA/Ro52‐positive women post‐pregnancy (n = 14). The interviews were audio‐taped, transcribed verbatim and analysed according to qualitative content analysis.

Results: Three categories emerged from the responses: information, emotional response and support. The information received prior to and during early pregnancy was focused on the need for attending a specialized antenatal clinic, and information on the risk for congenital heart block was scarce or missing. During gestational weeks 18–24, when the ultrasound/Doppler examinations were performed, all women described increased stress. However, the interaction with the caregivers made the women feel more safe and secure. Several women also said that they did not emotionally acknowledge the pregnancy until after gestational week 24. None had been offered psychological support.

Conclusion: There is a need for structured information and organized programmes for the surveillance of women who are SSA/Ro52 positive during their pregnancy. Further, offering psychological support to the women and their families to manage the stress and to facilitate the early attachment to the child should be considered. Copyright © 2010 John Wiley & Sons, Ltd.
Structure and DNA‐binding activity of the Pyrococcus furiosus SMC protein hinge domain
Authors: Griese Julia J. , Hopfner Karl‐Peter
Published: October 2010

Structural Maintenance of Chromosomes (SMC) proteins are essential for a wide range of processes including chromosome structure and dynamics, gene regulation, and DNA repair. While bacteria and archaea have one SMC protein that forms a homodimer, eukaryotes possess three distinct SMC complexes, consisting of heterodimeric pairs of six different SMC proteins. SMC holocomplexes additionally contain several specific regulatory subunits. The bacterial SMC complex is required for chromosome condensation and segregation. In eukaryotes, this function is carried out by the condensin (SMC2–SMC4) complex. SMC proteins consist of N‐terminal and C‐terminal domains that fold back onto each other to create an ATPase “head” domain, connected to a central “hinge” domain via a long coiled‐coil region. The hinge domain mediates dimerization of SMC proteins and binds DNA. This activity implicates a direct involvement of the hinge domain in the action of SMC proteins on DNA. We studied the SMC hinge domain from the thermophilic archaeon Pyrococcus furiosus. Its crystal structure shows that the SMC hinge domain fold is largely conserved between archaea and bacteria as well as eukarya. Like the eukaryotic condensin hinge domain, the P. furiosus SMC hinge domain preferentially binds single‐stranded DNA (ssDNA), but its affinity for DNA is weaker than that of its eukaryotic counterpart, and point mutations reveal that its DNA‐binding surface is more confined. The ssDNA‐binding activity of its hinge domain might play a role in the DNA‐loading process of the prokaryotic SMC complex during replication. Proteins 2011. © 2010 Wiley‐Liss, Inc.
Distinct interfacial biclique patterns between ssDNA‐binding proteins and those with dsDNAs
Authors: Zeng Tao , Li Jinyan , Liu Juan
Published: October 2010

We introduce a new motif called interfacial biclique pattern to study the difference between double‐stranded DNA‐binding proteins (DSBs, most of them also known to play the role as transcriptional factors) and single‐stranded DNA‐binding proteins (SSBs) which are found to involve in many applications recently. An interfacial biclique pattern in a protein‐DNA complex usually consists of a group of residues and a group of nucleotides such that every residue has a contact to all of the bases. The proposal of this idea is based on a biological redundancy mechanism that: a site mutation has little influence on the other residues to recognize the target nucleotides and vice versa. The distribution of the residues on the interfacial motifs is investigated to identify distinct stable preferred residues, stable un‐preferred residues and unstable preferred residues between SSBs and DSBs. We also examine residue co‐occurrence and residue‐base association rules in the interfacial motifs to uncover the different choices of residue combinations by SSBs and DSBs that have contacts with one or more bases. We found that DSBs and SSBs have their own right residues at the right places for the binding preference and association with nucleotides. Some of our results can be supported by literature work. Proteins 2011. © 2010 Wiley‐Liss, Inc.