bluuebunny/crossref_metadata_2025_split huggingface dataset:
Origin of d‐π Interaction in Cobalt(II) Porphyrins under Synergistic Effects of Core Contraction and Axial Ligation: Implications for a Ligand Effect of Natural Distorted Tetrapyrrole
Authors: Liu Qiuhua , Zhang Xi , Zeng Wennan , Wang Jianxiu , Zhou Zaichun 
Published: July 2016

AbstractThe reactivity of the metalloporphyrins was closely related to their ligand effect at axial position. The electronic properties of six model Co(II) porphyrins are investigated by spectral and electrochemical methods. Structural parameters of the Co(II) complexes are directly obtained from their crystal structures. We demonstrate that the unpaired 3d electron of low‐spin Co(II) ions in nonplanar Co(II) porphyrin complexes activated by core contraction of porphyrin macrocycles can be further activated by the axial ligation of imidazole. The activated electron can combine with a π orbital of the porphyrin ring to form a new d‐π orbital, which can induce the Q‐band of Co(II) porphyrins to visibly split. Addition of imidazole causes the Co(II)/Co(III) and Co(II)/Co(I) reactions to shift to more negative potential. Our results indicate that strong axial ligation and core contraction both play important roles in electron transfer in redox catalysis involving Co(II) complexes.
Comparing Drug Images and Repurposing Drugs with BioGPS and FLAPdock: The Thymidylate Synthase Case
Authors: Siragusa Lydia , Luciani Rosaria , Borsari Chiara , Ferrari Stefania , Costi Maria Paola , Cruciani Gabriele , Spyrakis Francesca 
Published: July 2016

AbstractRepurposing and repositioning drugs has become a frequently pursued and successful strategy in the current era, as new chemical entities are increasingly difficult to find and get approved. Herein we report an integrated BioGPS/FLAPdock pipeline for rapid and effective off‐target identification and drug repurposing. Our method is based on the structural and chemical properties of protein binding sites, that is, the ligand image, encoded in the GRID molecular interaction fields (MIFs). Protein similarity is disclosed through the BioGPS algorithm by measuring the pockets’ overlap according to which pockets are clustered. Co‐crystallized and known ligands can be cross‐docked among similar targets, selected for subsequent in vitro binding experiments, and possibly improved for inhibitory potency. We used human thymidylate synthase (TS) as a test case and searched the entire RCSB Protein Data Bank (PDB) for similar target pockets. We chose casein kinase IIα as a control and tested a series of its inhibitors against the TS template. Ellagic acid and apigenin were identified as TS inhibitors, and various flavonoids were selected and synthesized in a second‐round selection. The compounds were demonstrated to be active in the low‐micromolar range.
Results of a 2‐arm, phase 2 clinical trial using post‐transplantation cyclophosphamide for the prevention of graft‐versus‐host disease in haploidentical donor and mismatched unrelated donor hematopoietic stem cell transplantation
Authors: Gaballa Sameh , Ge Isabell , El Fakih Riad , Brammer Jonathan E. , Kongtim Piyanuch , Tomuleasa Ciprian , Wang Sa A. , Lee Dean , Petropoulos Demetrios , Cao Kai , Rondon Gabriela , Chen Julianne , Hammerstrom Aimee , Lombardi Lindsey , Alatrash Gheath , Korbling Martin , Oran Betul , Kebriaei Partow , Ahmed Sairah , Shah Nina , Rezvani Katayoun , Marin David , Bashir Qaiser , Alousi Amin , Nieto Yago , Qazilbash Muzaffar , Hosing Chitra , Popat Uday , Shpall Elizabeth J. , Khouri Issa , Champlin Richard E. , Ciurea Stefan O. 
Published: July 2016

BACKGROUNDHigh‐dose, post‐transplantation cyclophosphamide (PTCy) to prevent graft‐versus‐host disease (GVHD) has improved outcomes in haploidentical (HAPLO) stem cell transplantation (SCT). However, it remains unclear whether this strategy is effective in SCT from 1‐antigen human leukocyte antigen (HLA)‐mismatched unrelated donors (9/10 MUD) and how the outcomes of these patients compare with those of haploidentical transplantation recipients.METHODSA parallel, 2‐arm, nonrandomized phase 2 clinical trial was conducted of melphalan‐based reduced‐intensity conditioning with PTCy, tacrolimus, and mycophenolate mofetil to prevent GVHD in patients with high‐risk hematologic malignancies who underwent HAPLO (n = 60) or 9/10 MUD (n = 46) SCT.RESULTSThe 1‐year overall and progression‐free survival rates were 70% and 60%, respectively, in the HAPLO arm and 60% and 47%, respectively, in the 9/10 MUD arm. The day +100 cumulative incidence of grade II to IV acute GVHD and grade III to IV acute GVHD was 28% and 3%, respectively, in the HAPLO arm and 33% and 13%, respectively, in the 9/10 MUD arm. The 2‐year cumulative incidence of chronic GVHD was 24% in the HAPLO arm and 19% in the 9/10 MUD arm. The 1‐year cumulative incidence of nonrelapse mortality was 21% in the HAPLO arm and 31% in the 9/10 MUD arm, and the 1‐year relapse rate was 19% in the HAPLO arm and 25% in the 9/10 MUD arm.CONCLUSIONSAlthough this was a nonrandomized study and could not serve as a direct comparison between the 2 groups, the authors conclude that PTCy‐based GVHD prophylaxis is effective for both HAPLO and 9/10 MUD SCTs. Prospective randomized trials will be required to compare the efficacies of alternative donor options for patients lacking HLA‐matched donors. Cancer 2016;122:3316–3326. © 2016 American Cancer Society.
Magnetic Field Models and their Application in Optimal Magnetic Divertor Design
Authors: Blommaert M. , Baelmans M. , Heumann H. , Marandet Y. , Bufferand H. , Gauger N. R. , Reiter D. 
Published: July 2016

AbstractIn recent automated design studies, optimal design methods were introduced to successfully reduce the often excessive heat loads that threaten the divertor target surface. To this end, divertor coils were controlled to improve the magnetic configuration. The divertor performance was then evaluated using a plasma edge transport code and a “vacuum approach” for magnetic field perturbations. Recent integration of a free boundary equilibrium (FBE) solver allows to assess the validity of the vacuum approach. It is found that the absence of plasma response currents significantly limits the accuracy of the vacuum approach. Therefore, the optimal magnetic divertor design procedure is extended to incorporate full FBE solutions. The novel procedure is applied to obtain first results for the new WEST (Tungsten Environment in Steady‐state Tokamak) divertor currently under construction in the Tore Supra tokamak at CEA (Commissariat à l'Energie Atomique, France). The sensitivities and the related divertor optimization paths are strongly affected by the extension of the magnetic model. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Turbulence Interaction with Driven Transport Barriers in the Scrape‐Off Layer of Tokamaks
Authors: Nace N. , Perin M. , Tamain P. , Ciraolo G. , Baudoin C. , Futtersack R. , Ghendrih Ph. , Norscini C. 
Published: July 2016

AbstractTwo mechanisms able to generate a transport barrier by the stabilization of turbulence are analysed: the radial shear of the E × B velocity and the radial gradient of this shear. These two mechanisms are artificially forced in dedicated 2D non‐linear fluid simulations to study their impact on turbulence in the Scrape‐Off Layer. Generated barriers are characterized by their turbulence stopping capability and a key parameter, the barrier efficiency, is pointed out. The first two moments of this criterion can be studied to quantify the global efficiency, shape and width of the barrier as well as its intermittency. It is found that both mechanisms can drive intermittent or stable barriers but the radial shear mechanism generates stronger relaxation events. Small scale structures are damped by the E × B velocity shear while the radial shear gradient acts mainly on large scales. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Numerical Simulation Study of Plasma Flow in the GAMMA10/PDX End‐cell Using a Fluid Code
Authors: Takeda H. , Nakashima Y. , Hatayama A. , Islam M. S. , Ichimura K. , Islam M. M. , Shimuzu K. , Fukui K. , Ohuchi M. , Sakamoto M. , Imai T. 
Published: July 2016

AbstractIn order to understand the effect of impurity injection into divertor plasma, a multi‐fluid code was developed and applied to the region from west plug/barrier‐cell to end cell in GAMMA 10/PDX. In this research, Ar is applied as impurity neutrals. To investigate the effect of impurity injection on plasma parameters, interactions between Ar impurity and hydrogen bulk plasma were included in this model. Under the condition of injecting neutral hydrogen and impurity Ar, the charge exchange loss between hydrogen ion and neutrals reaches to about 95% and the radiation loss for electron is enhanced to about 45%. Therefore, hydrogen ion and electron temperatures decrease from about 55 eV to 4 eV and 15 eV to 4 eV, respectively. The heat load on the target plate is also reduced by nearly 80% compared with the condition of low injection rate of neutral hydrogen and impurity. It is also observed that the particle flux increases with neutral density and then shows a tendency to saturate in the higher neutral density (> 2.1 × 1018 m–3). (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Getting the whole picture: High content screening using three‐dimensional cellular model systems and whole animal assays
Authors: Kriston‐Vizi Janos , Flotow Horst 
Published: July 2016

AbstractPhenotypic or High Content Screening (HCS) is becoming more widely used for primary screening campaigns in drug discovery. Currently the vast majority of HCS campaigns are using cell lines grown in well‐established monolayer cultures (2D tissue culture). There is widespread recognition that the more biologically relevant 3D tissue culture technologies such as spheroids and organoids and even whole animal assays will eventually be run as primary HCS. Upgrading the IT infrastructure to cope with the increase in data volumes requires investments in hardware (and software) and this will be manageable. However, the main bottleneck for the effective adoption and use of 3D tissue culture and whole animal assays in HCS is anticipated to be the development of software for the analysis of 3D images. In this review we summarize the current state of the available software and how they may be applied to analyzing 3D images obtained from a HCS campaign. © 2016 International Society for Advancement of Cytometry
Synthesis and Evaluation of a New Series of 8‐(2‐Nitroaryl)Xanthines as Adenosine Receptor Ligands
Authors: Bansal Ranju , Kumar Gulshan , Rohilla Suman , Klotz Karl‐Norbert , Kachler Sonja , Young Louise C. , Harvey Alan L. 
Published: July 2016

Abstract

Preclinical Research

A new series of 1,3‐dimethylxanthine derivatives bearing 8‐(2‐nitroaryl) residue was synthesized and evaluated for affinity for recombinant human adenosine receptors subtypes. Nitrate esters of 7‐substituted‐1,3‐dimethyl‐8‐phenylxanthines were also synthesized and tested. Introducing a nitro substituent at the 2‐position of the 8‐substituted phenyl ring resulted in generally low affinity for adenosine receptors (ARs), selectivity toward the A2A subtype was enhanced in some of the compounds. 8‐(4‐Cyclopentyloxy‐5‐methoxy‐2‐nitrophenyl)‐1,3‐dimethylxanthine (9e) proved to be a potent compound among the 2‐nitrophenyl substituted xanthines exhibiting a Ki = 1 μM at human A2A ARs with at least 30 fold selectivity versus human A1 and A2B ARs. Replacement of 8‐chloropropoxy phenyl with 8‐nitrooxypropoxy phenyl resulted in a negligible change in binding affinity of the 8‐substituted xanthines for various AR subtypes. Drug Dev Res 77 : 241–250, 2016. © 2016 Wiley Periodicals, Inc.
Field‐Induced Single‐Ion Magnetism Based on Spin‐Phonon Relaxation in a Distorted Octahedral High‐Spin Cobalt(II) Complex
Authors: Ishikawa Ryuta , Horii Yoji , Nakanishi Ryo , Ueno Shunya , Breedlove Brian K. , Yamashita Masahiro , Kawata Satoshi 
Published: July 2016

AbstractInvited for the cover of this issue is the group of Ryuta Ishikawa at Fukuoka University, Japan, collaborating with the group of Masahiro Yamashita at Tohoku University, Japan. The cover image shows a schematic representation of possible slow magnetic relaxation pathways (a two‐phonon Raman process and a direct phonon bottleneck process) in a distorted octahedral high‐spin CoII SIM with positive zero‐field splitting.
Secondary immunodeficiency in lymphoproliferative malignancies
Authors: Friman Vanda , Winqvist Ola , Blimark Cecilie , Langerbeins Petra , Chapel Helen , Dhalla Fatima 
Published: July 2016

AbstractSecondary immunodeficiencies occur as a consequence of various diseases, including hematological malignancies, and the use of pharmacological therapies, such as immunosuppressive, anti‐inflammatory, and biological drugs. Infections are the main cause of morbidity and mortality in multiple myeloma (MM) and chronic lymphocytic leukemia (CLL) patients. Recent advances in treatment have prolonged the duration of remission and the time between relapse phases in MM and CLL patients. However, managing multiple relapses and the use of salvage therapies can lead to cumulative immunosuppression and a higher risk of infections. The pathogenesis of immune deficiency secondary to lymphoproliferative malignancy is multifactorial including disease‐ and treatment‐related factors. Supportive treatment, including early vaccination, anti‐infective prophylaxis, and replacement immunoglobulin, plays a key role in preventing infections in MM and CLL. This article provides an overview of the basic immunology necessary to understand the pathogenesis of secondary immunodeficiency and the infectious complications in MM and CLL. We also discuss the evidence supporting the role of prophylactic replacement immunoglobulin treatment in patients with antibody failure secondary to MM and CLL and the indications for its use. Copyright © 2016 John Wiley & Sons, Ltd.
Biological and molecular characterization of a rare case of cutaneous Richter syndrome
Authors: Reda Gianluigi , Cassin Ramona , Fabris Sonia , Ciceri Gabriella , Fattizzo Bruno , Sciumè Mariarita , Orofino Nicola , Gianelli Umberto , Neri Antonino , Cortelezzi Agostino 
Published: July 2016

AbstractRichter syndrome (RS) is the transformation of chronic lymphocytic leukemia in a high‐grade lymphoma usually presenting nodal and bone marrow involvement. Richter syndrome can be localized at extranodal sites including the gastrointestinal tract, lungs, and skin. Cutaneous RS is an extremely rare disease apparently showing a less aggressive course than common presentations. While nodal RS has been extensively investigated in literature, pathogenesis and prognosis of cutaneous RS are still partially unknown, even if a role of Epstein‐Barr virus infection and p53 disruption has been suggested. Herein, we characterized the histopathological, immunohistochemical features and cytogenetics and molecular alterations of a case of cutaneous RS developed after 8 years chronic lymphocytic leukemia history. Moreover, we reviewed the literature reports concerning cutaneous RS and made a focus on biological patterns and prognostic implications.
A comparative evaluation of the effect of polymer chemistry and fiber orientation on mesenchymal stem cell differentiation
Authors: Rowland David C.L. , Aquilina Thomas , Klein Andrei , Hakimi Osnat , Alexis‐Mouthuy Pierre , Carr Andrew J , Snelling Sarah J.B. 
Published: July 2016

AbstractBioengineered tissue scaffolds in combination with cells hold great promise for tissue regeneration. The aim of this study was to determine how the chemistry and fiber orientation of engineered scaffolds affect the differentiation of mesenchymal stem cells (MSCs). Adipogenic, chondrogenic, and osteogenic differentiation on aligned and randomly orientated electrospun scaffolds of Poly (lactic‐co‐glycolic) acid (PLGA) and Polydioxanone (PDO) were compared. MSCs were seeded onto scaffolds and cultured for 14 days under adipogenic‐, chondrogenic‐, or osteogenic‐inducing conditions. Cell viability was assessed by alamarBlue metabolic activity assays and gene expression was determined by qRT‐PCR. Cell‐scaffold interactions were visualized using fluorescence and scanning electron microscopy. Cells grew in response to scaffold fiber orientation and cell viability, cell coverage, and gene expression analysis showed that PDO supports greater multilineage differentiation of MSCs. An aligned PDO scaffold supports highest adipogenic and osteogenic differentiation whereas fiber orientation did not have a consistent effect on chondrogenesis. Electrospun scaffolds, selected on the basis of fiber chemistry and alignment parameters could provide great therapeutic potential for restoration of fat, cartilage, and bone tissue. This study supports the continued investigation of an electrospun PDO scaffold for tissue repair and regeneration and highlights the potential of optimizing fiber orientation for improved utility. © 2016 The Authors Journal of Biomedical Materials Research Part A Published by Wiley Periodicals, Inc. J Biomed Mater Res Part A: 104A: 2843–2853, 2016.
Guanidinium‐based dicarboxylic acid ionic liquids for SO2 capture
Authors: Meng Xiaocai , Wang Jianying , Jiang Haichao , Zhang Xiangjing , Liu Shuolei , Hu Yongqi 
Published: July 2016

AbstractBACKGROUNDIonic liquids (ILs) have been widely used in the field of SO2 separation for gases. In this study, two kinds of guanidinium‐based dicarboxylic acid ionic liquids including [1,1,3,3‐tetramethylguanidinium][Poly(ethylene glycol) bis(carboxymethyl) ether] ([TMG][PBE]) and [1,1,3,3‐tetramethylguanidinium] [Suberic acid] ([TMG][SUB]) were synthesized, and their absorption and desorption performance of SO2 were investigated.RESULTSThe saturated molar ratio of SO2 to [TMG][PBE] and [TMG][SUB] were 8.74 and 5.96 mol SO2 per mole ILs at 25 °C, respectively. [TMG][PBE] saturated with SO2 was easier to desorb and could be recycled at least 5 times without loss of initial performance, while the ability to absorb SO2 by [TMG][SUB] was gradually weakened after desorption. The absorption mechanism is discussed. Results showed that SO2 could interact not only with the amino group on the cation but also with the methylene bonded to the carbonyl carbon on the anion for [TMG][SUB]. As for [TMG][PBE], SO2 could interact with the ether group by S‐O ligand interaction, instead of interacting with the methylene group bonded to the carbonyl carbon on the anion. [TMG][PBE] show good performance for SO2 capture.CONCLUSIONThe anion of dicarboxylic acid‐based ILs plays an important role in absorption/desorption of SO2 on the basis of the experimental results. © 2016 Society of Chemical Industry
Ceramic micro/ultra‐filtration of low‐concentration ultrafine sulfur in desulfurization wastewater
Authors: Yin Na , Wang Ke , Zhong Zhaoxiang , Low Ze‐Xian , Xing Weihong 
Published: July 2016

AbstractBACKGROUNDA low concentration of ultrafine suspended sulfur (SS) in the wastewater produced from the coking gas desulfurization process is a serious problem. In this study, ceramic microfiltration and ultrafiltration membranes were used to remove ultrafine SS for further recovery.RESULTSResults showed that membrane with a pore size of 0.05 µm at the operating conditions 0.15 MPa, 40 °C and 4.0 m s−1 experienced the lowest flux decline and degree of fouling in comparison with other conditions. All membranes exhibited good rejections of sulfur (>99.9%) and tar oil (>98.0%). The SS ranged from 1.5 to 34.0 g L−1 had no influence on the permeate turbidity (<1 NTU) but resulted in an increase in the tar oil content and a decrease in the permeate flux. SEM/EDX results indicated that the membrane surface was fouled by the sulfur particles and ammonium salts, while the tar oil entered the membrane pores. An effective cleaning method with high flux recovery (>98%) was applied to remove the foulants using mixed solutions of 1% (w/w) NaOH and 0.5% (w/w) NaClO.CONCLUSIONThe results showed that the ceramic membranes are effective in ultrafine sulfur removal from the wastewater. © 2016 Society of Chemical Industry
Effect of composted sewage sludge on morpho‐physiological growth parameters, grain yield and selected functional compounds of barley
Authors: Pasqualone Antonella , Summo Carmine , Centomani Isabella , Lacolla Giovanni , Caranfa Gianraffaele , Cucci Giovanna 
Published: July 2016

AbstractBACKGROUNDSeveral studies have evaluated the effects of composted sewage sludge on barley and found a positive influence on crop productivity. No studies have investigated the effects of composted sewage sludge on functional compounds of the caryopsis, such as phenolics and β‐glucans. The former play a role in plant defence mechanisms and both could be influenced by variations of kernel size related to fertilization intensity. The present study aimed to evaluate the effect of different doses (3–12 mg ha−1) of composted sewage sludge applied alone or in combination with mineral fertilization on morpho‐physiological and yield qualitative parameters, especially phenolics and β‐glucans contents of grains, in barley.RESULTSIncreasing fertilization rates, irrespective of fertilizer type, improved morpho‐physiological and yield parameters, whereas the phenolic compounds and the related antioxidant activity significantly decreased (P < 0.05). The β‐glucans and the main color indices did not show significant differences. The combined application of 6 mg ha−1 sewage sludge and nitrogen was not significantly different from mineral fertilization. Morpho‐physiological and qualitative parameters, as well as bioactive compounds, were all significantly correlated with nutrient levels, with higher r values for nitrogen.CONCLUSIONComposted sewage sludge had a similar effect compared to mineral fertilization. © 2016 Society of Chemical Industry
Highly selective defluoridation of brick tea infusion by tea waste supported aluminum oxides
Authors: Peng Chuanyi , Xi Junjun , Chen Guijie , Feng Zhihui , Ke Fei , Ning Jingming , Li Daxiang , Ho Chi‐Tang , Cai Huimei , Wan Xiaochun 
Published: July 2016

AbstractBACKGROUNDBrick tea usually contains very high fluoride, which may affect human health. Biosorbents have received much attention for selective removal of fluoride because of low cost, environmental friendliness, and relative safeness.RESULTSIn the present study, a highly selective fluoride tea waste based biosorbent, namely, aluminum (Al) oxide decorated tea waste (Tea‐Al), was successfully prepared. The Tea‐Al biosorbent was characterized by energy‐dispersive spectrometry, Fourier transform infrared spectroscopy, powder X‐ray diffraction and X‐ray photoelectron spectroscopic analysis. The Tea‐Al sample exhibited remarkably selective adsorption for fluoride (52.90%), but a weaker adsorption for other major constituents of brick tea infusion, such as catechins, polyphenols and caffeine, under the same conditions. Fluoride adsorption by Tea‐Al for different times obeyed the surface reaction and adsorption isotherms fit the Freundlich model. In addition, the fluoride adsorption mechanism appeared to be an ion exchange between hydroxyl and fluoride ions.CONCLUSIONResults from this study demonstrated that Tea‐Al is a promising biosorbent useful for the removal of fluoride in brick tea infusion. © 2016 Society of Chemical Industry