bluuebunny/crossref_metadata_2025_split huggingface dataset:
Interaction of Flaviviruses with Reproduction Inhibitors Binding in β‐OG Pocket: Insights from Molecular Dynamics Simulations
Authors: Dueva Evgenia V. , Osolodkin Dmitry I. , Kozlovskaya Liubov I. , Palyulin Vladimir A. , Pentkovski Vladimir M. , Zefirov Nikolay S. 
Published: September 2014

AbstractFlaviviral diseases, including dengue fever, West Nile fever, yellow fever, tick‐borne encephalitis, Omsk haemorrhagic fever, and Powassan encephalitis, threaten human health all over the world. Lack of effective antivirals targeting replication cycle of flaviviruses makes the search of such compounds a challenging task. Recently we have identified a reproduction inhibitor effective against tick‐borne encephalitis virus and Powassan virus (POWV) (ACS Med. Chem. Lett., 2013, 4, 869–874). To enable using this inhibitor as a template for 3D pharmacophore search, a biologically active conformation of this molecule should have been established. Here we performed molecular dynamics simulations of the complexes between the different enantiomers of the inhibitor and POWV envelope (E) proteins, putative targets of the inhibitor, in the different protonation states corresponding to the different stages of membrane fusion process. Several stable conformations of the inhibitor were identified, opening routes for further design of more advanced molecules.
Computational Prediction of DrugTarget Interactions Using Chemical, Biological, and Network Features
Authors: Cao Dong‐Sheng , Zhang Liu‐Xia , Tan Gui‐Shan , Xiang Zheng , Zeng Wen‐Bin , Xu Qing‐Song , Chen Alex F 
Published: September 2014

AbstractDrugtarget interactions (DTIs) are central to current drug discovery processes. Efforts have been devoted to the development of methodology for predicting DTIs and drugtarget interaction networks. Most existing methods mainly focus on the application of information about drug or protein structure features. In the present work, we proposed a computational method for DTI prediction by combining the information from chemical, biological and network properties. The method was developed based on a learning algorithm‐random forest (RF) combined with integrated features for predicting DTIs. Four classes of drugtarget interaction networks in humans involving enzymes, ion channels, G‐protein‐coupled receptors (GPCRs) and nuclear receptors, are independently used for establishing predictive models. The RF models gave prediction accuracy of 93.52 %, 94.84 %, 89.68 % and 84.72 % for four pharmaceutically useful datasets, respectively. The prediction ability of our approach is comparative to or even better than that of other DTI prediction methods. These comparative results demonstrated the relevance of the network topology as source of information for predicting DTIs. Further analysis confirmed that among our top ranked predictions of DTIs, several DTIs are supported by databases, while the others represent novel potential DTIs. We believe that our proposed approach can help to limit the search space of DTIs and provide a new way towards repositioning old drugs and identifying targets.
Intensity modulation using chirped fiber bragg grating as an edge filter for temperature sensing
Authors: Srivastava Deepa , Bhatnagar Randhir , Kumar Asha , Parmar Vinod 
Published: September 2014

ABSTRACTWe demonstrate a prominent technique using intensity variation owing to a change in temperature of fiber Bragg grating (FBG) instead of just a shift of Bragg wavelength due to ambient temperature variation. The rising and falling region of chirped fiber Bragg grating (CFBG) spectrum can be used as edge filter, where intensity variation can be observed with the shift in wavelength due to change in temperature. The proposed hypothesis of intensity variation with a shift in wavelength at rising edge of CFBG has been investigated theoretically and later on these results are verified experimentally. The rising and falling edge of CFBG are analyzed and then FBG was written on 1542.4 nm. The rising edge of CFBG have linear region in the range of 1542.3–1542.7 nm wavelength. Thus intensity will be modulated linearly with a shift of Bragg wavelength in this region. In‐house fabricated FBG has been used and CFBG as an edge filter was implemented in our experiment to verify the proposed concept of intensity modulation. © 2014 Wiley Periodicals, Inc. Microwave Opt Technol Lett 56:2913–2915, 2014
Characterization of a compartment syndrome–like injury model
Authors: Oyster Nick , Witt Michelle , Gharaibeh Burhan , Poddar Minakshi , Schneppendahl Johannes , Huard Johnny 
Published: September 2014

ABSTRACTIntroduction: Acute compartment syndrome (CS) is caused by an elevation of pressure within a muscular compartment that can be caused by numerous factors, including blunt trauma. In this study, we characterized a rodent model of CS‐like injury. Methods: Forty male athymic rats received a standardized injury of ischemia and compression to their hindlimbs, while the intracompartmental pressure (ICP) was measured using an implantable transmitter. Tetanic muscle function was evaluated, and histology was performed on the tibialis anterior (TA) muscle. Results: ICPs were held at 260.70 ± 2.70 mm Hg during injury. Injured muscles recovered 59% of their total function 4 weeks after injury, and histology showed high levels of edema, inflammation (CD68+), angiogenesis (CD31+), and fibrosis within 72 hours after injury. Conclusions: We describe a novel CS‐like injury model and a novel method to measure ICP, which could potentially be used to develop innovative therapies to manage CS injury in patients. Muscle Nerve 51:750–758, 2015
Multifunctional Benzothiadiazole‐Based Small Molecules Displaying Solvatochromism and Sensing Properties toward Nitroarenes, Anions, and Cations
Authors: Alfonso María , Espinosa Arturo , Tárraga Alberto , Molina Pedro 
Published: September 2014

AbstractAryl or heteroaryl 5‐substituted imidazo‐benzothiadiazole derivatives were synthesized and shown to display remarkable solvatofluorochromism and selectively sense mercury(II) cations, acetate anions, and nitroaromatic derivatives, with discrimination betweenp‐nitrophenol and picric acid. These novel sensors are of importance these days, as the detection of explosives is a high priority in issues of national security and environmental protection. To determine the ion binding properties of the sensors, their absorption and fluorescence emission spectra upon binding different cations and anions were compared. Significant shifts in the spectra were only observed for mercury(II) and acetate. The binding of these two ions was further studied using1H NMR. The binding properties of different nitroaromatic compounds were also determined, and the results showed the importance of the presence of a phenol group in the guest molecule. Specifically, the two sensors were shown to discriminate betweenp‐nitrophenol and picric acid. Finally, the mechanism of fluorescence quenching upon addition of nitrophenols was determined by computational methods.
Cu(I) camphor coordination polymers: Synthesis and study of the catalytic activity for cyclization of 4‐pentyn‐1‐oic acid
Authors: Fernandes Tiago A. , Galvão Adelino M. , Botelho do Rego Ana M. , Carvalho M. Fernanda N. N. 
Published: September 2014

ABSTRACTThe number of CuCl units per camphor ligand in [{CuCl}2L]n was extended to three or four in [{CuCl}3L]n (2) or [{CuCl}4L]n (1). The Hartree‐Fock ab initio calculations support the polymeric structure of 1 and 2 that catalyze the cyclization of 4‐pentyn‐1‐oic acid (A) forming 5‐methylenedihydrofuran‐2(3H)‐one (B) and/or 2‐methyl‐5‐oxotetrahydrofuran‐2‐ylpent‐4‐ynoate (C). The catalytic activity of 1, 2 and other polynuclear Cu(I) complexes (3–5) was evaluated under solvent free conditions and/or solution. In the absence of solvent, catalyst 2 displays the highest activity and selectivity (75.8/23.1, C to B ratio, at 5.4% loading) while 4 reaches the highest level of A → B conversion (97.5 %) in solution. Selected reactions were followed by NMR and the kinetic constants calculated. A mechanism is proposed based on the equations used for the calculations. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014, 52, 3316–3323
One donor–two acceptor (D–A1)‐(D–A2) random terpolymers containing perylene diimide, naphthalene diimide, and carbazole units
Authors: Kozycz Lisa M. , Gao Dong , Tilley Andrew J. , Seferos Dwight S. 
Published: September 2014

ABSTRACTA series of one donor–two acceptor (D–A1)‐(D–A2) random terpolymers containing a 2,7‐carbazole donor and varying compositions of perylene diimide (PDI) and naphthalene diimide (NDI) acceptors was synthesized via Suzuki coupling polymerization. The optical properties of the terpolymers are weighted sums of the constituent parent copolymers and all show strong absorption over the 400 to 700 nm range with optical bandgaps ranging from 1.77 to 1.87 eV, depending on acceptor composition. The copolymers were tested as acceptor materials in bulk heterojunction all‐polymer solar cells using poly[(4,8‐bis‐(2‐ethylhexyloxy)‐benzo[1,2‐b;4,5‐b′]dithiophene)‐2,6‐diyl‐alt‐(4‐(2‐ethylhexanoyl)‐thieno[3,4‐b]thiophene)‐2,6‐diyl] (PBDTTT‐C) as the donor material. In contrast to the optoelectronic properties, the measured device parameters are not composition dependent, and rather depend solely on the presence of the NDI unit, where the devices containing any amount of NDI perform half as well as those using the parent polymer containing only carbazole and PDI. Overall this is the first example of a one donor–two acceptor random terpolymer system containing perylene diimide (PDI) and naphthalene diimide (NDI) acceptor units, and demonstrates a facile method of tuning polymer optoelectronic properties while minimizing the need for complicated synthetic and purification steps. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014, 52, 3337–3345
Solution behavior of polyimide‐graft‐polystyrene copolymers in selective solvents
Authors: Filippov Alexander P. , Belyaeva Elena V. , Meleshko Tamara K. , Yakimansky Alexander V. 
Published: September 2014

ABSTRACTA polyimide‐graft‐polystyrene (PI‐g‐PS) copolymer with a polyimide backbone and polystyrene side chains was synthesized by the “grafting from” method using styrene polymerization on a polyimide multicenter macroinitiator via ATRP mechanism. The side chain grafting density z = 0.86 of PI‐g‐PS is rather high for graft‐copolymers synthesized by the ATRP method. Molecular characteristics and solution behavior of PI‐g‐PS were studied in selective solvents using light scattering and viscometry methods. In all solvents, the backbone tends to avoid contact with a poor solvent. To describe the conformation and hydrodynamic properties of PI‐g‐PS macromolecules in thermodynamically good solvents for side chains and PI‐g‐PS, the wormlike spherocylinder model is used. Macromolecules of the studied graft‐copolymer are characterized by high equilibrium rigidities (Kuhn segment length >20 nm). In Θ‐conditions, PI‐g‐PS macromolecules may be modeled by a rigid prolate ellipsoid of revolution with a low asymmetry form and a collapsed backbone as the ellipsoid core. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014, 52, 1539–1546
On the number of components in a Gaussian mixture model
Authors: McLachlan Geoffrey J. , Rathnayake Suren 
Published: September 2014

Mixture distributions, in particular normal mixtures, are applied to data with two main purposes in mind. One is to provide an appealing semiparametric framework in which to model unknown distributional shapes, as an alternative to, say, the kernel density method. The other is to use the mixture model to provide a probabilistic clustering of the data intogclusters corresponding to thegcomponents in the mixture model. In both situations, there is the question of how many components to include in the normal mixture model. We review various methods that have been proposed to answer this question.WIREs Data Mining Knowl Discov2014, 4:341–355. doi: 10.1002/widm.1135This article is categorized under:Technologies > Machine Learning
From micropterism to hyperpterism: recognition strategy and standardized homology-driven terminology of the forewing venation patterns in planthoppers (Hemiptera: Fulgoromorpha)
Authors: Bourgoin Thierry , Wang Rong-Rong , Asche Manfred , Hoch Hannelore , Soulier-Perkins Adeline , Stroiński Adam , Yap Sheryl , Szwedo Jacek 
Published: September 2014

Abstract
Following recent advances in the morphological interpretations of the tegmen basal cell margins in the Paraneoptera, a standardized and homology-driven groundplan terminology for tegmina types, structures and vein patterns in Hemiptera Fulgoromorpha, including fossils, is proposed. Each term is listed with a morphological definition, compared and linked to the main systems of planthopper forewing description that have been reviewed. The importance of a standardized and homology-driven terminology is stressed to enhance the quality of data in taxonomic descriptions and to strengthen phylogenetic morphological analysis results. When the interpretation of the origin of vein branches is render difficult, a three-step strategy for pattern recognition of the vein is proposed based on two principles: (1) vein forks are more informative than topology of the vein branches: a search for homologous areas, the nodal cells in particular, must first guide the recognition rather the number of branches of a vein, and (2) minimum of ad hoc evolutionary events should be invoked in the understanding of a modified vein pattern. Examples of some conflicting interpretations of venation patterns in planthoppers are discussed within different families for both extant and extinct taxa. For the first time, the concept of brachypterism is defined in a non-relative way independently from other structures, and the new one of hyperpterism is proposed; a reporting system is proposed for each of them.
The Detection Rate of Cardiac Anomalies at 11–13+6 Week Scan Using Four Chamber View and Three Vessel View
Authors: Batra Meenu , Gopinathan K. K. , Balakrishnan Bijoy , Gopinath Parasuram , Kuriakose Rekha , Gupta Jyotsna 
Published: September 2014

AbstractThe primary aim of this study was to assess the feasibility of fetal cardiac evaluation at 11–13+6 weeks by assessing the four chamber and three vessel views. The secondary aim was to assess detection rates of cardiac anomalies at this gestational age. This was a prospective study done over 1 year. It included 355 patients who presented to a routine antenatal service and opted for prenatal genetic screening and anomaly scan at 11–13+6 weeks corresponding to a CRL of 45–84 mm. Four chamber view and three vessel view were examined in both gray scale and color Doppler using transabdominal scanning and transvaginal scanning. A follow-up was done at 18–22 weeks and at delivery. Major cardiac anomalies were seen in 5 (1.4 %) fetuses screened at 11–13+6 weeks. Two fetuses with cardiac anomalies (0.5 %) could not be detected at this gestation and were picked up at the 18–22 week scan. Extracardiac anomalies detected in the first trimester scan were 14 (3.9 %). Nuchal translucency (NT) of more than 3 mm was found in 19 (5.3 %) patients. Nuchal translucency of more than 3 mm was present in 3 (60 %) fetuses with cardiac defects seen at 11–13+6 weeks. Increased NT of more than 3 mm was found in 6 (43 %) patients having noncardiac anomalies. Four (1.1 %) patients had both cardiac and noncardiac anomalies detected at first trimester scan. When CRL was 76–85 mm, the cardiac anomaly detection rate was maximum (3.8 %) compared to detection at CRL 66–75 mm (1.2 %), 56–65 mm (0), 45– 55 mm (2.2 %). Noncardiac defects had a detection rate of 2 (4.4 %) at CRL 45–55 mm, 4 (3.6 %) at CRL 56–65 mm, 7 (4.5 %) at CRL 66–75 mm, 1 (1.9 %) at CRL 76–85 mm. Overall detection of major fetal cardiac anomalies at 11–13+6 weeks was 1.4 % and noncardiac anomalies was 3.9 %. This supports the opinion that first trimester can be used for detection of major congenital heart diseases and noncardiac anomalies along with fetal aneuploidy screening. Detection of anomalies in the first trimester helps patient in early decision making and counseling for further management.
On compactness estimates for hyperbolic systems of conservation laws
Authors: Ancona Fabio , Glass Olivier , Nguyen Khai T. 
Published: September 2014

We study the compactness in

L_{\mathrm{loc}}^{1}

of the semigroup mapping

(S_{t})_{t > 0}

defining entropy weak solutions of general hyperbolic systems of conservation laws in one space dimension. We establish a lower estimate for the Kolmogorov

ε

-entropy of the image through the mapping

S_{t}

of bounded sets in

L^{1} \cap L^{\infty }

, which is of the same order

1/ \varepsilon

as the ones established by the authors for scalar conservation laws. We also provide an upper estimate of order

1/ \varepsilon

for the Kolmogorov

ε

-entropy of such sets in the case of Temple systems with genuinely nonlinear characteristic families, that extends the same type of estimate derived by De Lellis and Golse for scalar conservation laws with convex flux. As suggested by Lax, these quantitative compactness estimates could provide a measure of the order of “resolution” of the numerical methods implemented for these equations.

Résumé

Nous étudions la compacité dans

L_{\mathrm{loc}}^{1}

du semi-groupe

(S_{t})_{t > 0}

définissant les solutions faibles d'entropie de systèmes hyperboliques de lois de conservation généraux en dimension un d'espace. Nous établissons une estimée inférieure de l'

ε

-entropie de Kolmogorov de l'image par l'application

S_{t}

d'ensembles bornés dans

L^{1} \cap L^{\infty }

, qui est du même ordre

1/ \varepsilon

que celles establies par les auteurs pour les lois de conservation scalaires. Nous obtenons aussi une estimée supérieure d'ordre

1/ \varepsilon

pour l'

ε

-entropie de Kolmogorov de tels ensembles dans le cas des systèmes de Temple avec des champs charactéristiques vraiment non linéaires, ce qui étend le même type d'estimées obtenues par De Lellis et Golse dans le cas des lois de conservation scalaires à flux convexe. Comme suggéré par Lax, ces estimées quantitatives pourraient donner une mesure de l'ordre de « résolution » de méthodes numériques mises en place pour ces équations.
Recurrence of atrial fibrillation within three months after pulmonary vein isolation for patients with paroxysmal atrial fibrillation: Analysis using external loop recorder with auto‐trigger function
Authors: Kawasaki Shiro , Tanno Kaoru , Ochi Akinori , Inokuchi Koichiro , Chiba Yuta , Onishi Yoshimi , Onuma Yoshimasa , Munetsugu Yumi , Kikuchi Miwa , Ito Hiroyuki , Onuki Tatsuya , Miyoshi Fumito , Minoura Yoshino , Watanabe Norikazu , Adachi Taro , Asano Taku , Kobayashi Youichi 
Published: September 2014

AbstractBackgroundPulmonary vein isolation (PVI) via catheter ablation has been shown to be a highly effective treatment option for patients with symptomatic paroxysmal atrial fibrillation (AF). The recurrence of AF within 3 months after PVI is not considered to be the result of ablation procedure failure, because early recurrence of AF is not always associated with late recurrence. We examined the usefulness of an external loop recorder with an auto‐trigger function (ELR‐AUTO) for the detection of atrial fibrillation following PVI to characterize early recurrence and to determine the implications of AF occurrence within 3 months after PVI.MethodsFifty‐three consecutive symptomatic patients with paroxysmal AF (age 61.6±12.6 years, 77% male) who underwent PVI and were fitted with ELR‐AUTO for 7±2.0 days within 3 months after PVI were enrolled in this study.ResultsOf the 33 (62.2%) patients who did not have AF recurrence within 3 months after PVI, only 1 patient experienced AF recurrence at 12 months. Seven (35%) of the 20 patients who experienced AF within 3 months of PVI experienced symptomatic AF recurrence at 12 months. The sensitivity, specificity, positive predictive value, and negative predictive value of early AF recurrence for late recurrence were 87.5%, 71.1%, 35.0%, and 96.9%, respectively.ConclusionsAF recurrence measured by ELR‐AUTO within 3 months after PVI can predict the late recurrence of AF. Freedom from AF in the first 3 months following ablation significantly predicts long‐term AF freedom. ELR‐AUTO is useful for the detection of symptomatic and asymptomatic AF.
Spatial and temporal variability of the complex fractionated atrial electrogram activity and dominant frequency in human atrial fibrillation
Authors: Kogawa Rikitake , Okumura Yasuo , Watanabe Ichiro , Kofune Masayoshi , Nagashima Koichi , Mano Hiroaki , Sonoda Kazumasa , Sasaki Naoko , Ohkubo Kimie , Nakai Toshiko , Hirayama Atsushi 
Published: September 2014

AbstractBackgroundThe presence of complex fractionated atrial electrograms (CFAEs) and high dominant frequencies (DFs) during atrial fibrillation (AF) have been demonstrated to be related to AF maintenance. Therefore, sequential mapping of CFAEs and DFs have been used for target sites of AF ablation. However, such mapping strategies are valid only if the CFAEs and DFs are spatiotemporally stable during the mapping procedure. We obtained spatially stable multi‐electrode recordings to assess the spatiotemporal stability of CFAEs and DFs.MethodsWe recorded electrical activity during AF for 10 min with a 64‐electrode basket catheter (48 bipole electrode pairs) placed in the left atrium in 36 patients with AF (paroxysmal AF [PAF], n=16; persistent AF [PerAF], n=20). The spatial and temporal distribution of the CFAEs (fractionation interval <120 ms) and high DFs (>8 Hz) at 1‐min intervals for 10 min were compared for each of the 48 bipoles.ResultsThe baseline CFAEs were located at 68.5±14.0% (32.9±6.7) of the 48 bipoles; however, the high DF sites were fewer (9.6±8.6% [4.6±4.1 bipoles]). The CFAEs sites did not change significantly during the 10‐min recording period (kappa statistic: 0.71±0.24); however, the high DF sites changed significantly (kappa statistic: 0.07±0.19). These spatiotemporal changes in the CFAEs and high DFs did not differ between patients with PAF and PerAF.ConclusionsRegardless of the AF type, CFAEs sites, but not high DF sites, showed a high degree of spatial and temporal stability.
Small molecule growth inhibitors of human oncogenic gammaherpesvirus infected B‐cells
Authors: Dzeng Richard K. , Jha Hem Chandra , Lu Jie , Saha Abhik , Banerjee Sagarika , Robertson Erle S. 
Published: September 2014

AbstractEpstein–Barr virus (EBV) and Kaposi's sarcoma‐associated herpesvirus (KSHV) are two human gammaherpesviruses associated with a broad spectrum of B‐cell lymphomas, most acutely in immuno‐compromised populations. However, there are no drugs which specifically target KSHV or EBV‐associated lymphomas. To identify small molecules which selectively inhibit the growth of EBV or KSHV‐associated B‐cell lines, we performed a fluorescence based high‐throughput screen on multiple stable GFP expressing virus‐infected or uninfected B‐cell lines. We identified 40 initial compounds with selective growth inhibition and subsequently determined the 50% growth inhibitory concentrations (GI50) for each drug. We further examined compounds with higher specificity to explore the underlying molecular mechanisms using transcription factor analysis, as well as a shRNA based knockdown strategy. Our data identified ten compounds with relatively high efficacy for growth inhibition. Two novel small molecules, NSC#10010 and NSC#65381 were potent growth inhibitors for gammaherpesvirus‐associated B‐lymphomas through activation of both the NF‐κB and c‐Myc‐mediated signaling pathways. These drugs can serve as potential lead compounds to expand the current therapeutic window against EBV or KSHV‐associated human B‐cell malignancies.