bluuebunny/crossref_metadata_2025_split huggingface dataset:
Docking Study and Three‐Dimensional Quantitative Structure‐Activity Relationship (3D‐QSAR) Analyses and Novel Molecular Design of a Series of 4‐Aminoquinazolines as Inhibitors of Aurora B Kinase
Authors: Sun Haopeng , Zhu Jia , Chen Yadong , Sun Yuan , Zhi Huijing , Li Hao , You YouQidong , Xiao Qin 
Published: September 2011

AbstractThe Aurora proteins are critical regulators of major mitotic events and attractive targets for anticancer therapy. 3D‐QSAR studies based on molecular docking were performed on a dataset of 40 4‐aminoquinazolines compounds. The CoMSIA model produced significantly better results than CoMFA model, with q2=0.652 and r2=0.991. The contours analysis provides useful information about the structural requirements for 4‐aminoquinazolines for inhibiting Aurora B. Scaffold hopping method was used to generate new structures based on the maximum common substructure of the training and test set compounds. The ADMET property, binding affinity and inhibitory activity of the new designed compounds were predicted, respectively. Finally 16 compounds were identified as the novel inhibitors for Aurora B kinase.
Synthesis of Multi‐substituted Benzamide Derivatives under Microwave Irradiation Conditions
Authors: Jia Runhong , Peng Juhua , Ma Ning , Yan Shu , Tu Shujiang 
Published: September 2011

AbstractA facile microwave‐assisted synthesis of N‐[(Z)‐1‐(substituted carbamoyl)‐2‐arylvinyl] benzamide derivatives is accomplished via reactions of 4‐arylmethylene‐2‐phenyloxazol‐5(4H)‐ones with different amines (for example methylamine, cyclopropylamine, para‐toluidine, phenylamine) in ethylene glycol. This protocol broadens the scope of the reaction for the synthesis of N‐benzamide derivatives.
Development and Validation of a Liquid Chromatographic Method for the Determination of Leflunomide: Application to in vitro Drug Metal Interactions
Authors: Sultana Najma , Muhammad Saeed Arayne , Khan Moona Mehboob , Nawaz Muhammd 
Published: September 2011

AbstractLeflunomide is a leading drug for the treatment of rheumatoid arthritis. The principle aim of this study was to develop and validate an RP‐HPLC method for the determination of leflunomide in bulk and pharmaceutical dosage form using diclofenac sodium as an internal standard. For this purpose, chromatography was accomplished on a Purospher Start, C18 (5 (m, 12.5 cm×0.46 cm) column at ambient temperature. Methanol:water (80:20, V/V) solvent system was selected as mobile phase, the pH of which was adjusted to 3.4 by ortho‐phosphoric acid and delivered at a flow rate of 1.2 mL·min−1. Seperation of leflunomide and diclofenac sodium was carried out on a Purospher Start, C18 equipped with a UV‐visible detector at 248 nm. The suitability of the method for the quantitative determination of the drugs is proven by validation in accordance with the requirements laid down by the International Conference on Harmonization (ICH) guidelines. The method was accurate (99.55%–100.03%), specific, linear (R2>0.999) and precise (intra‐day precision 0.023%–0.93% and inter‐day precision 0.26%–0.944%) in the range of 0.5–20 (g·mL−1. The minimum limit of detection and quantification in pharmaceutical formulation were 0.05 and 0.15 (g·mL−1, respectively. Thus the proposed method is simple, accurate, reproducible and suitable for the routine analysis of leflunomide in pharmaceutical formulations and was applied to study in vitro drug‐metal interactions.
Elektrische Energie aus dem Kohlenstoffsandwich Lithium‐Ionen‐Akkumulatoren auf Basis redoxamphoterer Graphitintercalations‐Elektroden
Authors: Hasselmann Martin , Oetken Marco 
Published: September 2011

AbstractIn diesem Beitrag werden völlig neuartige Experimente zum Themenfeld Lithium‐Ionen‐Akkumulatoren in Theorie und Praxis vorgestellt. Über eine einfache Lithium‐Ionen‐Batterie mit Graphitminen im microscale Maßstab mit einem low cost Equipment bis hin zu einem leistungsfähigen „Lipo‐Power‐Pack“ werden verschiedene Typen von Akkumulatoren präsentiert. Erste elektrochemische Kenndaten dieser Lithium‐Ionen‐Akkumulatoren lassen sich mit schulisch relevanten Mittel identifizieren. Darüber hinaus wird aufgezeigt, wie sich die elektrochemisch erzwungene Intercalation von Ionen mit einfachen Experimenten eindrucksvoll nachweisen lässt.
Development of Isoxazoline‐Containing Peptidomimetics as Dual αvβ3 and α5β1 Integrin Ligands
Authors: Tolomelli Alessandra , Gentilucci Luca , Mosconi Elisa , Viola Angelo , Dattoli Samantha Deianira , Baiula Monica , Spampinato Santi , Belvisi Laura , Civera Monica 
Published: September 2011

AbstractIsoxazoline‐containing peptidomimetics, designed to be effective αvβ3 and α5β1 integrin ligands, were synthesized through an original procedure involving N,O‐bis(trimethylsilyl)hydroxyamine conjugate addition to alkylidene acetoacetates, followed by intramolecular hemiketalization. To mimic the RGD recognition sequence, basic and acidic terminal appendages were introduced, and the final products were tested in cell adhesion inhibition assays. All the synthesized compounds proved to be excellent ligands for both integrin receptors, and a strong influence on intracellular signaling and phosphorylation pathways was demonstrated by evaluation of fibronectin‐induced phosphorylation of ERK. The molecular basis of the observed inhibitory activity was suggested on the results of docking experiments.
Cutoff‐free traveling wave NMR
Authors: Tang Joel A. , Wiggins Graham C. , Sodickson Daniel K. , Jerschow Alexej 
Published: September 2011

AbstractRecently, the concept of traveling wave NMR/MRI was introduced by Brunner et al. (Nature 2009;457:994–992), who demonstrated MR images acquired using radio frequency (RF) waves propagating down the bore of a MR scanner which acts as a waveguide. One of the significant limitations of this approach is that each bore has a specific cutoff frequency, which can be higher than most Larmor frequencies at the magnetic field strengths commonly in use for MR imaging and spectroscopy today. One can overcome this limitation by using a central conductor in the waveguide and thereby converting it in to a transmission line which has no cutoff frequency. Broadband propagation of waves through the sample thus becomes possible. NMR spectra and images with such an arrangement are presented and traveling wave behavior is demonstrated. In addition to facilitating NMR spectroscopy and imaging in smaller bores via traveling waves, this approach also allows one to perform multinuclear traveling wave experiments (an example of which is shown), and to study otherwise difficult‐to‐access samples in unusual geometries. © 2011 Wiley Periodicals, Inc. Concepts Magn Reson Part A 38: 253–267, 2011.
Omission of radiation therapy after breast‐conserving surgery in the United States
Authors: Tuttle Todd M. , Jarosek Stephanie , Habermann Elizabeth B. , Yee Doug , Yuan Jianling , Virnig Beth A. 
Published: September 2011

AbstractBACKGROUND:Radiation therapy (RT) after breast‐conserving surgery (BCS) is associated with a significant reduction in ipsilateral breast tumor recurrence and breast cancer mortality rates in patients with early stage breast cancer. The authors of this report sought to determine which patients with breast cancer do not receive RT after BCS in the United States.METHODS:The Surveillance, Epidemiology, and End Results registry was used to determine the rates of RT after BCS for women with stage I through III breast cancer in the United States from 1992 through 2007. A multivariate analysis was performed to identify independent predictors of omission of RT.RESULTS:In total, 294,254 patients with invasive, nonmetastatic breast cancer were identified who underwent surgery from 1992 through 2007. Most patients (57%) underwent BCS; among those, 21.1% did not receive RT after BCS. The omission of RT increased significantly from 1992 (15.5%) to 2007 (25%). The receipt of RT also decreased significantly for patients with increased cancer stage, age <55 years, high‐grade tumors, large tumors, positive or untested lymph node status, African American or Hispanic race, and negative or unknown estrogen receptor status. Significant geographic variation was observed in the rates of RT after BCS.CONCLUSIONS:The omission of RT after BCS was more common in recent years, especially among women who had an increased risk of breast cancer recurrence. This trend represents a serious health care concern because of the potential increased risk of local recurrence and breast cancer mortality. Cancer 2012. © 2011 American Cancer Society.
Energy landscape analysis for regulatory RNA finding using scalable distributed cyberinfrastructure
Authors: Kim Joohyun , Huang Wei , Maddineni Sharath , Aboul‐ela Fareed , Jha Shantenu 
Published: September 2011

SUMMARYWe investigate the folding energy landscape for a given RNA sequence through Boltzmann ensemble (BE) sampling of RNA secondary structures. The ensemble of sampled structures is used to derive distributions of energies and base‐pair distances between two configurations. We identify structural features that can be utilized for RNA gene finding. Characterization of the EL through BE sampling of secondary structures is computationally demanding and has multiple heterogeneous stages. We develop the Distributed Adaptive Runtime Environment to effectively address the computational requirements. Distributed Adaptive Runtime Environment is built upon an extensible and interoperable pilot‐job and supports the concurrent execution of a broad range of task sizes across a range of infrastructure. It is used to investigate two RNA systems of different sizes, S‐adenosyl methionine (SAM) binding RNA sequences known as SAM‐I riboswitches, and the S gene of the bovine corona virus RNA genome. We demonstrate how the implementation lowers the total time to solution for increases in RNA length, the number of sequences investigated, and the number of sampled structures. The distributions of energies and base‐pair distances reveal variations in folding dynamics and pathways among the SAM riboswitch sequences. Our results for BCoV RNA genome sequences also indicate sensitivity of folding to coding‐neutral variations in sequence. We search for a characteristic motif from within the SAM‐I consensus structure – a four‐way junction, among BE sampled structures for all 2910 SAM‐I sequences identified from Rfam (the curated ncRNA family database). We find that BE sampling provides insight into the variations in conformational distribution among sequences of the same ncRNA family. Therefore, BE sampling of secondary structures is a viable pre‐processing or post‐processing tool to complement comparative sequence analysis. The understanding gained shows how appropriately designed cyberinfrastructure can provide new insight into RNA folding and structure formation. Copyright © 2011 John Wiley & Sons, Ltd.
Differences in Two‐Photon and One‐Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye
Authors: Lin Na , Luo Yi , Ruud Kenneth , Zhao Xian , Santoro Fabrizio , Rizzo Antonio 
Published: September 2011

AbstractA theoretical study of a dioxaborine heterocyclic compound in solution provides a case study for an analysis of the effects induced by the so‐called Herzberg–Teller (HT) vibronic coupling on the one‐ (OPA) and two‐photon absorption (TPA) spectra. For TPA, the HT vibronic coupling induces differences in the shapes of the absorption band. The study highlights the importance of vibronic coupling as a potentially important mechanism in absorption spectroscopy, able to explain differences in the OPA/TPA spectra.
Role of oxygen vacancies in the origin of ferromagnetism in Mn‐doped ZnO
Authors: Wang Qianjin , Wang Jinbin , Zhong Xiangli , Tan Qiuhong , Zhou Yichun 
Published: September 2011

AbstractThe relationship between the oxygen vacancy and ferromagnetism in Mn‐doped ZnO has been studied based on the first‐principles calculations. Three possible charge states of oxygen vacancies, i.e., neutral (VO0), 1+ (VO1+) and 2+ (VO2+) are considered. Results show that the lattice relaxations around oxygen vacancies are large difference under different charge states. It is found that VO1+ and VO2+ oxygen vacancies induce ferromagnetism. However, Mn‐doped ZnO system shows ferromagnetism with VO0 oxygen vacancies in hydrogenated environment, the ferromagnetism is attributed to the interstitial H, which forms a bridge bond and mediates d ‐d coupling and stabilizes the ferromagnetic state. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
High throughput flow cytometry based yeast two‐hybrid array approach for large‐scale analysis of protein‐protein interactions
Authors: Chen Jun , Carter Mark B. , Edwards Bruce S. , Cai Hong , Sklar Larry A. 
Published: September 2011

AbstractThe analysis of protein‐protein interactions is a key focus of proteomics efforts. The yeast two‐hybrid system (Y2H) has been the most commonly used method in genome‐wide searches for protein interaction partners. However, the throughput of the current yeast two‐hybrid array approach is hampered by the involvement of the time‐consuming LacZ assay and/or the incompatibility of liquid handling automation due to the requirement for selection of colonies/diploids on agar plates. To facilitate large‐scale Y2H assays, we report a novel array approach by coupling a GFP reporter based Y2H system with high throughput flow cytometry that enables the processing of a 96‐well plate in as little as 3 min. In this approach, the yEGFP reporter has been established in both AH109 (MATa) and Y187 (MATα) reporter cells. It not only allows the generation of two copies of GFP reporter genes in diploid cells, but also allows the convenient determination of self‐activators generated from both bait and prey constructs by flow cytometry. We demonstrate a Y2H array assay procedure that is carried out completely in liquid media in 96‐well plates by mating bait and prey cells in liquid YPD media, selecting the diploids containing positive interaction pairs in selective media and analyzing the GFP reporter directly by flow cytometry. We have evaluated this flow cytometry based array procedure by showing that the interaction of the positive control pair P53/T is able to be reproducibly detected at 72 hr postmating compared with the negative control pairs. We conclude that our flow cytometry based yeast two‐hybrid approach is robust, convenient, quantitative, and is amenable to large‐scale analysis using liquid‐handling automation. © 2011 International Society for Advancement of Cytometry
An efficient and provably‐secure certificateless signature scheme without bilinear pairings
Authors: He D. , Chen J. , Zhang R. 
Published: September 2011

SUMMARYCertificateless public key cryptography simplifies the complex certificate management in the traditional public key cryptography and resolves the key escrow problem in identitybased cryptography. The certificateless signature scheme is studied widely as an important primitive. Following the pioneering work done by Al‐Riyami et al., many certificateless signature schemes using bilinear pairings have been proposed ever since. However, the relative computation cost of the pairing is approximately 20 times higher than that of the scalar multiplication over the elliptic curve group. To improve the performance we propose a certificateless signature scheme without bilinear pairings. With the running time being reduced greatly, our scheme is more practical than the previous related schemes for practical application. Copyright © 2011 John Wiley & Sons, Ltd.
B‐cell lymphoma of the vagina occurring after treatment for classic Hodgkin lymphoma: A case report and literature review
Authors: Chen Xiaowei , Hamele‐Bena Diane , Fai Chow Kar , Hawver Melanie , He Huangjun , Raphael Bruce , Jain Salvia , Wright Thomas C. 
Published: September 2011

AbstractMalignant lymphomas of the female genital tract are very uncommon, and the development of a diffuse large B‐cell lymphoma involving the vagina following treatment for classic Hodgkin lymphoma is extremely rare. Clinically and morphologically, this entity represents a challenge. We herein report such a case with liquid‐based Pap test and tissue biopsy findings. Diagn. Cytopathol. 2013. © 2011 Wiley Periodicals, Inc.
Human puberty: Salivary melatonin profiles in constant conditions
Authors: Crowley Stephanie J. , Acebo Christine , Carskadon Mary A. 
Published: September 2011

AbstractThis analysis examined the relative contributions of sex, age, body mass index (BMI), and puberty (Tanner) stage on salivary melatonin amplitude. Sixty‐nine children and adolescents (30 females; 9.6–17.8 years) were examined for Tanner stage. Serial salivary melatonin samples were collected in controlled conditions, from which these melatonin amplitude measures were derived: area under the curve (AUC) and maximum value (MAX). AUC declined with advancing Tanner stage. This melatonin decline was similar between boys and girls, but girls secreted more melatonin compared to boys. Tanner stage and sex explained AUC variability, but age and BMI did not; similar results emerged for MAX. These results indicate that puberty stage may either mediate the decline of melatonin, or the decrease in melatonin amplitude may be an indicator of pubertal progression. These findings also indicate that the melatonin decline during puberty is not entirely accounted for by body mass or by age. © 2011 Wiley Periodicals, Inc. Dev Psychobiol 54:468–473, 2012.
Brain‐derived neurotrophic factor produced by human umbilical tissue‐derived cells is required for its effect on hippocampal dendritic differentiation
Authors: Alder Janet , Kramer Brian C. , Hoskin Casey , Thakker‐Varia Smita 
Published: September 2011

AbstractThe potential for nonembryonic cells to promote differentiation of neuronal cells has therapeutic implications for regeneration of neurons damaged by stroke or injury and avoids many ethical and safety concerns. The authors have assessed the capacity of human umbilical tissue‐derived cells (hUTC) and human mesenchymal stromal cells (hMSC) to enhance differentiation of rodent hippocampal neurons. Co‐culture of hippocampal cells with hUTC or hMSC in transwell inserts for 3 days resulted in increase of several dendritic parameters including the number and length of primary dendrites. The effect of hUTC or hMSC on dendritic maturation was only apparent on neurons grown for 2 weeks in vitro prior to co‐culture. Changes in dendritic morphology in the presence of hUTC were also accompanied by increased expression of the presynaptic marker synaptotagmin and the postsynaptic marker postsynaptic density protein 95 kDa (PSD95) suggesting that there may also be an increase in the number of synapses formed in the presence of hUTC. The effect of hUTC and hMSC on hippocampal cells in co‐culture was comparable to those induced by treatment with recombinant human brain‐derived neurotrophic factor (BDNF) implying that a similar factor may be released from hUTC or hMSC. Analysis of hUTC‐conditioned medium by ELISA demonstrated that BDNF was indeed secreted. An antibody that blocks the actions of BDNF partially inhibited the actions of hUTC on dendritic morphology suggesting that BDNF is at least one of the factors secreted from the cells to promote dendritic maturation. These results indicate that hUTC secrete biologically active BDNF, which can affect dendritic morphology. © 2011 Wiley Periodicals, Inc. Develop Neurobiol 72: 755–765, 2012
Construction of an intelligent massage system based on human skin–muscle elasticity
Authors: Teramae Tatsuya , Kushida Daisuke , Takemori Fumiaki , Kitamura Akira 
Published: September 2011

AbstractCurrent massage chairs realize massage motion and force designed by a professional masseur. However, a massage force appropriate to the user cannot be provided by massage chairs using this method. On the other hand, a professional masseur can provide appropriate massage force to more than one patient, because the masseur considers the physical condition of the patient. This paper proposes a method of applying this masseur procedure to massage chairs. The proposed method is based on estimation of the physical condition of the user, choice of the massage force based on the physical condition, and realization of the massage force by force control. The realizability of the proposed method was verified by an experimental study using the massage chair. © 2011 Wiley Periodicals, Inc. Electron Comm Jpn, 94(10): 26–33, 2011; Published online in Wiley Online Library (wileyonlinelibrary.com). DOI 10.1002/ecj.10359
Parameter optimization of model predictive control by PSO
Authors: Suzuki Ryohei , Kawai Fukiko , Nakazawa Chikashi , Matsui Tetsuro , Aiyoshi Eitaro 
Published: September 2011

AbstractAmong various control methods, model predictive control (MPC) is one of the major control strategies and has many successful applications. This paper presents an automatic tuning method for MPC using particle swarm optimization (PSO). One of the challenges in MPC is how control parameters can be tuned for various target plants, and the use of PSO for automatic tuning is one of the solutions. The MPC tuning problem is formulated as an optimization problem and PSO is applied as the optimization technique. PSO is one of the metaheuristic methods which are known to seek a global optimum at a relatively high ratio and with no use of a gradient. The numerical results for simple examples show the effectiveness of the proposed PSO‐based automatic tuning method. © 2011 Wiley Periodicals, Inc. Electr Eng Jpn, 178(1): 40–49, 2012; Published online in Wiley Online Library (wileyonlinelibrary.com). DOI 10.1002/eej.21188
Operation of vehicles in AGV system and method for analyzing operation
Authors: Hoshino Takahiro , Tsuboi Kazuhiro , Yamanaka Kazuo , Hamamatsu Yoshio 
Published: September 2011

AbstractIt is important to discuss the behavior of traffic at merging sections for the design and realization of an automated guided vehicle system (AGVS). In this study, we deal with a merging section of the AGVS by considering the time limit for the merging of vehicles. Near the merging section, the traffic flow in one direction forms a queue to avoid collisions between vehicles. We present an improvement of the control strategy proposed in previous research. However, since it is difficult to analyze the mathematical model of the merging section, analysis can be performed only for the case in which the time limit is set to the least values. We also propose a method for analyzing the model for an arbitrary time limit by using a linear recurrence relation. We discuss quantitatively the influence of the time limit on the average queue length and the detour rate. © 2011 Wiley Periodicals, Inc. Electr Eng Jpn, 178(1): 56–68, 2012; Published online in Wiley Online Library (wileyonlinelibrary.com). DOI 10.1002/eej.21190