bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis, Biological Activity, and ADME Properties of Novel S‐DABOs/N‐DABOs as HIV Reverse Transcriptase Inhibitors
Authors: Radi Marco , Pagano Mafalda , Franchi Luigi , Castagnolo Daniele , Schenone Silvia , Casaluce Gianni , Zamperini Claudio , Dreassi Elena , Maga Giovanni , Samuele Alberta , Gonzalo Encarna , Clotet Bonaventura , Esté José A. , Botta Maurizio 
Published: March 2012

AbstractPrevious studies aimed at exploring the SAR of C2‐functionalized S‐DABOs demonstrated that the substituent at this position plays a key role in the inhibition of both wild‐type RT and drug‐resistant enzymes, particularly the K103N mutant form. The introduction of a cyclopropyl group led us to the discovery of a potent inhibitor with picomolar activity against wild‐type RT and nanomolar activity against many key mutant forms such as K103N. Despite its excellent antiviral profile, this compound suffers from a suboptimal ADME profile typical of many S‐DABO analogues, but it could, however, represent a promising candidate as an anti‐HIV microbicide. In the present work, a new series of S‐DABO/N‐DABO derivatives were synthesized to obtain additional SAR information on the C2‐position and in particular to improve ADME properties while maintaining a good activity profile against HIV‐1 RT. In vitro ADME properties (PAMPA permeation, water solubility, and metabolic stability) were also experimentally evaluated for the most interesting compounds to obtain a reliable indication of their plasma levels after oral administration.
Value of p16INK4a in the diagnosis of low‐grade urothelial carcinoma of the urinary bladder in urinary cytology
Authors: Alameda Francesc , Juanpere Nuria , Pijuan Lara , Lloveras Belen , Gimeno Javier , Baró Teresa , Salido Marta , Serrano Sergio , Lloreta Josep 
Published: March 2012

AbstractBACKGROUND:The sensitivity of urinary cytology for the diagnosis of urothelial carcinomas is low, particularly in low‐grade carcinomas. The UroVysion test is a fluorescent in situ hybridization multiprobe assay that increases the sensitivity of urinary cytology. However, this test is not widely available. P16INK4a, a protein involved in cell cycle progression, is overexpressed in urothelial carcinoma. Immunocytochemical expression of p16INK4a has been examined in biopsy samples from urothelial carcinomas, but few studies have addressed this protein in urine cytology.METHODS:The authors compared the results of p16INK4a immunoreactivity in cytology and biopsy samples from 83 cases, including low‐grade urothelial carcinomas, reactive epithelial lesions, and negative cases.RESULTS:p16INK4a assessment of in urine cytology samples showed a sensitivity of 66.7% and a specificity of 82.8% in the diagnosis of low‐grade urothelial carcinomas.CONCLUSIONS:On the basis of these results, the authors propose that immunocytochemical detection of p16INK4a is a reliable tool in urine cytology, both for the diagnosis of low‐grade urothelial carcinomas and for follow‐up purposes. More retrospective and prospective studies are required to verify these results. Cancer (Cancer Cytopathol) 2012. © 2012 American Cancer Society.
A Density Functional Theory Study on the Effect of Zero‐Point Energy Corrections on the Methanation Profile on Fe(100)
Authors: Govender Ashriti , Curulla Ferré Daniel , Niemantsverdriet J. W. (Hans) 
Published: March 2012

AbstractThe thermodynamics and kinetics of the surface hydrogenation of adsorbed atomic carbon to methane, following the reaction sequence C+4 H⇄CH+3 H⇄CH2+2 H⇄CH3+H⇄CH4, are studied on Fe(100) by means of density functional theory. An assessment is made on whether the adsorption energies and overall energy profile are affected when zero‐point energy (ZPE) corrections are included. The C, CH and CH2 species are most stable at the fourfold hollow site, while CH3 prefers the twofold bridge site. Atomic hydrogen is adsorbed at both the twofold bridge and fourfold hollow sites. Methane is physisorbed on the surface and shows neither orientation nor site preference. It is easily desorbed to the gas phase once formed. The incorporation of ZPE corrections has a very slight, if any, effect on the adsorption energies and does not alter the trends with regards to the most stable adsorption sites. The successive addition of hydrogen to atomic carbon is endothermic up to the addition of the third hydrogen atom resulting in the methyl species, but exothermic in the final hydrogenation step, which leads to methane. The overall methanation reaction is endothermic when starting from atomic carbon and hydrogen on the surface. Zero‐point energy corrections are rarely provided in the literature. Since they are derived from CH bonds with characteristic vibrations on the order of 2500–3000 cm−1, the equivalent ZPE of 1/2 hν is on the order of 0.2–0.3 eV and its effect on adsorption energy can in principle be significant. Particularly in reactions between CHx and H, the ZPE correction is expected to be significant, as additional CH bonds are formed. In this instance, the methanation reaction energy of +0.77 eV increased to +1.45 eV with the inclusion of ZPE corrections, that is, less favourable. Therefore, it is crucial to include ZPE corrections when reporting reactions involving hydrogen‐containing species.
Band‐Edge Electronic Structure of β‐In2S3: The Role of s or p Orbitals of Atoms at Different Lattice Positions
Authors: Zhao Zongyan , Cao Yuechan , Yi Juan , He Xijia , Ma Chenshuo , Qiu Jianbei 
Published: March 2012

AbstractAs a promising solar‐energy material, the electronic structure and optical properties of Beta phase indium sulfide (β‐In2S3) are still not thoroughly understood. This paper devotes to solve these issues using density functional theory calculations. β‐In2S3 is found to be an indirect band gap semiconductor. The roles of its atoms at different lattice positions are not exactly identical because of the unique crystal structure. Additonally, a significant phenomenon of optical anisotropy was observed near the absorption edge. Owing to the low coordination numbers of the In3 and S2 atoms, the corresponding In3‐5s states and S2‐3p states are crucial for the composition of the band‐edge electronic structure, leading to special optical properties and excellent optoelectronic performances.
In Situ Catalysts for the Intramolecular Hydroamination of Aminoalkynes – What Ligand Properties Determine Catalyst Activity?
Authors: Rumble Sarah L. , Page Michael J. , Field Leslie D. , Messerle Barbara A. 
Published: March 2012

AbstractInsight into the iridium(I)/rhodium(I)‐catalyzed hydroamination of 4‐pentyn‐1‐amine was established through comparison of catalysts formed in situ from metal precursors and selected ligands with analogous catalysts which had been synthesized and isolated as pure complexes. The isolated metal complexes used were [Rh(bim)(CO)2]BPh4 (1) and [M(bpm)(CO)2]BPh4 (2 M = Rh, 3 M = Ir), which contain the bidentate nitrogen donor ligands bis(1‐methylimidazol‐2‐yl)methane (bim, 4) and bis(1‐pyrazolyl)methane (bpm, 5). The metal precursors used for formation of in situ catalysts included [Rh(μ‐Cl)(CO)2]2, [Ir(μ‐Cl)(CO)2]n, [Ir(μ‐Cl)(C2H4)2]2, [Ir(μ‐Cl)(COE)2]2, and [Ir(μ‐Cl)(COD)]2. The sp2‐hybridised N‐donor ligands investigated included heterocyclic bim (4) and bpm (5); and the diimines glyoxal bis(4‐methylphenylimine) (p‐tol‐DAD, 8), bis(2,4,6‐trimethylphenylimino)acenapthene (Mes‐BIAN, 9) and bis(4‐methylphenylimino)acenapthene (p‐tol‐BIAN, 10). The weakly coordinating p‐tol‐DAD (8) ligand was found to yield the most active RhI catalyst which opens up a new, and synthetically very facile, ligand class for the hydroamination reaction. The most active catalysts were formed from a combination of N‐donor ligand, co‐ligand and counterion that resulted in the most electron‐deficient metal centre. This indicated that the most likely mechanism of action of the catalysts was via alkyne binding and activation as a first step.
Cyclopentadienyl‐, Indenyl‐ and Fluorenyl‐Functionalized N‐Heterocyclic Carbene Metal Complexes: Synthesis and Catalytic Applications Cyclopentadienyl–NHC Iron Complexes for Solvent‐Free Catalytic Hydrosilylation of Aldehydes and Ketones Hydroalumination of Bis(alkynyl)silanes: Generation of Chelating Lewis Acids, Their Application in the Coordination of Chloride Ions and a 1,1‐Carbalumination Reaction Dinuclear and Mononuclear Chromium Acetylide Complexes Synthetic, Structural, and Catalytic Studies of Well‐Defined Allyl 1,2,3‐Triazol‐5‐ylidene (tzNHC) Palladium Complexes (Eur. J. Inorg. Chem. 9/2012)
Authors: Royo Beatriz , Sortais Jean‐Baptiste , Darcel Christophe , Uhl Werner , Berke Heinz , Fukuzawa Shin‐ichi 
Published: March 2012

AbstractThe front cover picture shows the broad coverage of organometallic chemistry spanning the periodic table from transition metals to main‐group elements and encompassing topics such as NHC‐functionalized cyclopentadienyl complexes (Beatriz Royo et al.), cyclopentadienyl–NHC piano‐stool iron complexes (Jean‐Baptiste Sortais, Christophe Darcel et al.), aluminum‐based Lewis acids (Werner Uhl et al.), electronic communication in new carbon‐rich compounds (Heinz Berke et al.), and (η3‐allyl)palladium complexes ( (Shin‐ichi Fukuzawa et al.). The Japanese character behind the last graphic means “Life” and aptly points to the life in the field of organometallics, reflected in the diversity of the applications from catalysis to molecular electronics. We thank these groups of researchers for contributing graphics to this composite cover. magnified image
Estimation of monotonic behavior of reinforced concrete columns considering shear‐flexure‐axial load interaction
Authors: Lodhi M. S. , Sezen H. 
Published: March 2012

SUMMARYReinforced concrete columns with insufficient transverse reinforcement and non‐seismic reinforcement details are vulnerable to brittle shear failure and to loss of axial load carrying capacity in the event of a strong earthquake. In this paper, a procedure is presented after examining the application of two macro models for displacement‐based analysis of reinforced concrete columns subjected to lateral loads. In the proposed model, lateral load‐deformation response of the column is simulated by estimating flexural and shear deformation components separately while considering their interaction and then combining these together according to a set of rules depending upon column's yield, flexural and shear strengths. In addition, lateral deformation caused by reinforcement slip in beam–column joint regions and buckling of compression bars are taken into account and considered in the analysis. Implementation of the proposed procedure produces satisfactory lateral load–displacement relationships, which are comparable with experimental data. Copyright © 2012 John Wiley & Sons, Ltd.
Effects of aftershocks on peak ductility demand due to strong ground motion records from shallow crustal earthquakes
Authors: Goda Katsuichiro , Taylor Colin A. 
Published: March 2012

SUMMARYAftershocks induced by a large mainshock can cause additional damage to structures and infrastructure, hampering building reoccupation and restoration activities in a post‐disaster situation. To assess the nonlinear damage potential due to aftershocks, this study investigates the effects of aftershocks by using real as well as artificially generated mainshock–aftershock sequences. The real mainshock–aftershock sequences are constructed from the Pacific Earthquake Engineering Research Center—Next Generation Attenuation database for worldwide shallow crustal earthquakes; however, they are deemed to be incomplete because of missing records. To supplement incomplete real dataset, artificial sequences are generated on the basis of the generalized Omori's law, and a suitable aftershock record selection procedure is then devised to simulate time‐series data for mainshock–aftershock sequences. The results from nonlinear dynamic analysis of inelastic single‐degree‐of‐freedom systems using real and artificial sequences indicate that the incremental effects of aftershocks on peak ductility demand using the real sequences are relatively minor and that peak ductility demand estimates based on the generalized Omori's law are greater, particularly in the upper tail, than those for the real sequences. The results based on the generalized Omori's law also suggest that the aftershock effects based on the real sequences might underestimate the aftershock impact because of the incompleteness of the real dataset. Copyright © 2012 John Wiley & Sons, Ltd.
Strong seasonality in sand loading and resulting feedbacks on sediment transport, bed texture, and channel planform at Mount Pinatubo, Philippines
Authors: Gran Karen B. 
Published: March 2012

ABSTRACTDeclining sand inputs to a channel with bimodal bed sediment can lead to degradation, armoring, and reduced bedload transport rates. Where sand loading is episodic, channels may alternate between high‐sand and low‐sand conditions, with ensuing responses in bed texture and bedload transport rates. The effects of episodic sand loading are explored through flow, grain size, and bedload transport measurements on the Pasig‐Potrero River, a sediment‐rich channel draining Mount Pinatubo, Philippines. Sand loading on the Pasig‐Potrero River is highly seasonal, and channel adjustments between seasons are dramatic. In the rainy season, inputs from sand‐rich 1991 eruption deposits lead to active, sand‐bedded, braided channels. In the dry season, many precipitation‐driven sand sources are cut off, leading to incision, armoring, and significantly lower bedload transport rates. This seasonal transition offers an excellent opportunity to examine models of degradation, incision, and armoring as well as the effectiveness of sediment transport models that explicitly encapsulate the importance of sand on transport rates. During the fall 2009 seasonal transition, 7·6 km of channel incised and armored, carving a 2–3 m deep channel on the upper alluvial fan. Bedload transport rates measured in the August 2009 rainy season were over four orders of magnitude greater than gravel‐bedded dry‐season channels surveyed in January 2010, despite having similar shear stress and unit discharge conditions. Within dry‐season incised channels, bed armoring is rapid, leading to an abrupt gravel‐sand transition. Bedload transport rates adjust more slowly, creating a lag between armoring and commensurate reductions in transport. Seasonal channel incision occurred in steps, aided by lateral migration into sand‐rich banks. These lateral sand inputs may increase armor layer mobility, renewing incision, and forming terraces within the incised seasonal channel. The seasonal incised channel is currently being reset by precipitation‐driven sand loading during the next rainy season, and the cycle begins again. Copyright © 2012 John Wiley & Sons, Ltd.
Catalyst Layers for PEMFC Manufactured by Flexography Printing Process: Performances and Structure
Authors: Bois C. , Blayo A. , Chaussy D. , Vincent R. , Mercier A.‐G. , Nayoze C. 
Published: March 2012

AbstractThis article focuses on the potential of a classic printing process, flexography, for manufacturing proton exchange membrane fuel cells (PEMFCs). Gas diffusion electrodes (GDEs) are produced by deposition of a water‐based catalyst ink on a gas diffusion layer (GDL). The affinity between the ink and the GDL is quantified. Thus, the strong hydrophobic character of the GDL and the poor printability of the ink are demonstrated. However, the permeability of the GDL allows developing a multilayer protocol. The deposition by superimposition of ink layers allows control of the platinum amount and to obtain catalyst layers with a similar density of platinum nanoparticles to coated samples. At similar platinum loading, flexography and coating made catalyst layers offer similar performances, which confirm the relevance of flexography in catalyst layer manufacturing. Structural characterization shows that manufacturing protocol and process has an influence on catalyst layer microstructure. However, catalyst layer cracking and aggregation are increased with the catalyst layer thickness, diminishing the charge and gas diffusion into the catalyst layer resulting in performance degradation. Consequently, a catalyst layer with 0.46 mgPt cm–2 reaches similar performances to catalyst layers with 1.77 and 2.01 times less platinum loading.
Entropy generation in an asymmetrically cooled slab with temperature‐dependent internal heat generation
Authors: Aziz A. , Khan Waqar A. 
Published: March 2012

AbstractThe paper presents an entropy generation analysis for steady conduction in a slab with temperature‐dependent volumetric internal heat generation. The slab experiences asymmetric convective cooling on its two faces. The exact analytical solution for the temperature distribution is used to compute dimensionless local and total entropy generation rates in the slab. The total entropy generation rate depends on five dimensionless parameters: reference heat generation temperature Q, the heat generation–temperature variation parameter a, the temperature asymmetry parameter λ, and Biot numbers Bi1 and Bi2. Graphs illustrating the effect of these five parameters on the local and total entropy generation rates are presented and discussed. It is found that the total entropy generation in the slab can be minimized with a suitable choice of the cooling parameters. The paper corrects the flawed entropy results published recently. The present results for the special case of uniform internal heat generation confirm the results presented in a 2003 paper. © 2012 Wiley Periodicals, Inc. Heat Trans Asian Res; Published online in Wiley Online Library (wileyonlinelibrary.com/journal/htj). DOI 10.1002/htj.20404
Numerical study of heat transfer enhancement and fluid flow with inline common‐flow‐down vortex generators in a plate‐fin heat exchanger
Authors: Gupta M. , Kasana K.S. 
Published: March 2012

AbstractThree‐dimensional numerical simulations are performed on a plate‐fin heat exchanger (with triangular fins as inserts between the plates) to evaluate the laminar heat transfer and fluid flow characteristics with longitudinal vortex generators (LVGs). The effect with an inline rectangular winglet pair (RWP) with a common‐flow‐down (CFD) configuration is studied. The numerical results indicate that the application of inline LVGs effectively enhances the heat transfer of the channel. The heat transfer further increases with the increase in the Reynolds number from 200 to 500 and angle of attack from β = 15° to 22.5°. The computations are also performed to find the best location for the second RWP. © 2012 Wiley Periodicals, Inc. Heat Trans Asian Res; Published online in Wiley Online Library (wileyonlinelibrary.com/journal/htj). DOI 10.1002/htj.20414
Assessment of potential plant species for phytoremediation of hydrocarbon‐contaminated areas of upper Assam, India
Authors: Basumatary Budhadev , Saikia Rubul , Bordoloi Sabitry , Das Hamendra Chandra , Sarma Hari Prasad 
Published: March 2012

AbstractBACKGROUND: Contamination of soil and sediments with petroleum hydrocarbons (PHCs) is a serious global problem and environmental concern. Therefore, remediation of soil, water, and sediments is a great challenge for research in this field. This study aims to use two types of sedge species, Cyperus odoratus L. and Cyperus laevigatus L. for phytoremediation of crude oil contaminated soil. The study includes the evaluation of plant height, root length, total petroleum hydrocarbon (TPH) degradation in soil, TPH accumulation in plants grown in fertilized and unfertilized pots and most probable number (MPN).RESULTS: The presence of high concentrations of TPH negatively affected the health and survival of plants. A better result for degradation of TPH was found in fertilized soil (C. odoratus: 78%, C laevigatus: 73%) than in unfertilized soil (C. odoratus: 45%, C. laevigatus: 43%) during the 360 day study. In unplanted pots, the reduction of TPH was 11% in fertilized soil and 9% in unfertilized soil. TPH accumulation by plants and MPN were statistically significant.CONCLUSION: TPH degradation in soil considered together with the accumulation levels in roots and shoots as well as biomass production suggest that these plants could be used for phytoremediation. Furthermore, inorganic fertilizer amendments in soil showed positive effect on petroleum hydrocarbon degradation and its accumulation in plants. Copyright © 2012 Society of Chemical Industry
HEALTH FINANCING: A NEW ROLE FOR MICROFINANCE INSTITUTIONS?
Authors: Leatherman Sheila , Geissler Kimberley , Gray Bobbi , Gash Megan 
Published: March 2012

AbstractAn innovative and scalable approach, individual or small group health financing by microfinance institutions can expand existing options for the poor. We examined productivity losses, direct health costs and health financing methods among microfinance clients in Bolivia, Benin and Burkina Faso. Health costs and lost productivity for households were substantial. Microfinance institutions offer advantages in developing health financing options: global reach, expertise in loans and savings and their mission to facilitate household financial stability. Health financing products, including savings and loans, hold considerable potential to benefit clients but require careful design to optimise value and minimise risk. Copyright © 2012 John Wiley & Sons, Ltd.
Optimization of labeling dipicolylamine derivative, N,N'‐(5‐(4‐aminobutoxy)‐1,3‐phenylene)bis(methylene)bis(1‐(pyridin‐2‐yl)‐N‐(pyridin‐2‐ylmethyl)methanamine), with three 18F‐prosthetic groups as potential imaging agents for metastatic infectious disease
Authors: Li Junling , Gray Brian D. , Pak Koon Y , Ng Chin K. 
Published: March 2012

AbstractThe aim of this study was to develop 18 F‐labeled dipicolylamine derivative (compound 1) with three 18 F‐prosthetic groups, 18 F‐NFP, 18 F‐SFB, and 18 F‐FET, which were synthesized with labeling yields of 72 ± 10%, 75 ± 8%, and 90 ± 8%, respectively. Compound 1 was then conjugated with 18 F‐NFP, 18 F‐SFB, and 18 F‐FET, respectively. Factors such as the amount of 1, reaction temperature, and time were examined to optimize the yields. The optimal labeling conditions were found to be 1 (0.1 mg, 0.17 µmol), room temperature, and 10 min for both 18 F‐NFP and 18 F‐SFB; 1 (4 mg, 6.8 µmol), 100 °C, and 10 min for 18 F‐FET. The total synthesis time, the overall yields, and the average specific activity were 105, 75, and 65 min; 68 ± 9%, 71 ± 11%, and 76 ±13%; 625 Ci/mmol, 853 Ci/mmol, and 3.5 Ci/mmol for 18 F‐FP‐1,18F‐FB‐1, and 18 F‐FE‐1, respectively (n = 5, decay‐corrected based on 18F). Copyright © 2012 John Wiley & Sons, Ltd.