bluuebunny/crossref_metadata_2025_split huggingface dataset:
Polysulfobetaine bearing tertiary amide between counterions and its applications
Authors: Arjunan Vasantha Vivek , Oh Biying Algin , Parthiban Anbanandam 
Published: December 2017

ABSTRACTModified sulfobetaine bearing tertiary amide spacer between the counterions is synthesized and polymerized by reversible addition–fragmentation chain transfer polymerization technique. The tertiary amide spacer influences various characteristics of the zwitterionic polymer. The modified polyzwitterion, PZI, forms coacervates in deionized water. The coacervates are thoroughly characterized by scanning electron microscopy, transmission electron microscopy, and transmittance studies. The ability to form coacervate complexes with functional ingredients has been demonstrated by encapsulating renewable resource actives like ferulic acid. The coacervate complexes have been studied by optical microscopy, transmission electron microscopy, and automated sunscreen sun protection factor analyzer. Synergism is noticed in the coacervate complex. Because of its ability to form self‐coacervates, this novel addition to the zwitterionic family is potentially useful for encapsulating many functional ingredients through coacervate complex formation. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 46178.
Coming to Terms with the Authoritarian Alternative: The Implications and Motivations of China's Environmental Policies
Authors: Beeson Mark 
Published: December 2017

AbstractChina has assumed a crucial importance in debates about climate change mitigation. On the one hand, China is one of the largest emitters of greenhouse gasses and pollution. On the other, it has invested more in renewable energy than any other country and is making real efforts to address the consequences of rapid industrialisation. There are three key questions for students of comparative political economy that emerge from the Chinese experience: first, what is the relationship between economic development and authoritarian rule? Second, what role has China's distinct social and political system played in creating and addressing environmental problems? Third, what domestic and international implications does the ‘China model’ have? In short, will China's authoritarian leaders be able to manage the expectations of its own people and those of the so‐called international community? This article considers the often paradoxical and contradictory nature of the authoritarian Chinese government's current environmental policies and suggests that while they may have some success at the domestic level, they may still be an obstacle to international cooperation.
Oxaprozin prodrug as safer nonsteroidal anti‐inflammatory drug: Synthesis and pharmacological evaluation
Authors: Peesa Jaya P. , Atmakuri Lakshmana R. , Yalavarthi Prasanna R. , Mandava Venkata Basaveswara R. , Rasheed Arun , Pachava Vengalrao 
Published: December 2017

AbstractOxaprozin is a popular non‐steroidal anti‐inflammatory drug (NSAID) and its chronic oral use is clinically restricted due to its gastrointestinal (GI) complications. In order to circumvent the GI complications, oxaprozin was amended as a prodrug in a one‐pot reaction using N,N‐carbonyldiimidazole as an activating agent. Dextran of average molecular weight (60,000–90,000 Da) was exploited as a carrier in the process of oxaprozin prodrug production by esterification. The structural profiles of the synthesized oxaprozin prodrug were characterized by FT‐IR and NMR spectroscopy. The oxaprozin prodrug possessed optimal molecular weight, lipophilicity, partition coefficient, protein binding, and degree of substitution of 52.4%. The release of oxaprozin upon hydrolysis of the prodrug in both simulated gastric fluid and simulated intestinal fluid followed first‐order kinetics with 55.2 min of half‐life. Varied ADME properties of the prodrug resulted upon Schrodinger's QikProp tool application. Oxaprozin prodrug displayed significant analgesic, antipyretic, and anti‐inflammatory activities, with a remarkable decrease in the ulcer index and being devoid of antigenicity in experimental animals. Thus, it is evident that oxaprozin prodrug is a safer oral NSAID without causing any ulcerations.
Effects of HLA–B27 on Gut Microbiota in Experimental Spondyloarthritis Implicate an Ecological Model of Dysbiosis
Authors: Gill Tejpal , Asquith Mark , Brooks Stephen R. , Rosenbaum James T. , Colbert Robert A. 
Published: December 2017

ObjectiveTo investigate whether HLA–B27–mediated experimental spondyloarthritis (SpA) is associated with a common gut microbial signature, in order to identify potential drivers of pathogenesis.MethodsThe effects of HLA–B27 on 3 genetic backgrounds, dark agouti (DA), Lewis, and Fischer, were compared, using wild‐type littermates and HLA–B7–transgenic Lewis rats as controls. Cecum and colon tissue specimens or contents were collected from the rats at 2, 3–4, and 6–8 months of age, and histologic analysis was performed to assess inflammation, RNA sequencing was used to determine gene expression differences, and 16S ribosomal RNA gene sequencing was used to determine microbiota differences.ResultsBoth HLA–B27–transgenic Lewis rats and HLA–B27–transgenic Fischer rats developed gut inflammation, while DA rats were resistant to the effects of HLA–B27, and HLA–B7–transgenic rats were not affected. Immune dysregulation was similar in affected Lewis and Fischer rats and was dominated by activation of interleukin‐23 (IL‐23)/IL‐17, interferon, tumor necrosis factor, and IL‐1 cytokines and pathways in the colon and cecum, while DA rats exhibited low‐level cytokine dysregulation without inflammation. Gut microbial changes in HLA–B27–transgenic rats were strikingly divergent on the 3 different host genetic backgrounds, including different patterns of dysbiosis in HLA–B27–transgenic Lewis and HLA–B27–transgenic Fischer rat strains, with some overlap. Interestingly, DA rats lacked segmented filamentous bacteria that promote CD4+ Th17 cell development, which may explain their resistance to disease.ConclusionThe effects of HLA–B27 on gut microbiota and dysbiosis in SpA are highly dependent on the host genetic background and/or environment, despite convergence of dysregulated immune pathways. These results implicate an ecological model of dysbiosis, with the effects of multiple microbes contributing to the aberrant immune response, rather than a single or small number of microbes driving pathogenesis.
Rapid, controllable, one‐pot and room‐temperature aqueous synthesis of ZnO:Cu nanoparticles by pulsed UV laser and its application for photocatalytic degradation of methyl orange
Authors: Arabi Mozhgan , Baizaee Seyyed Mahdy , Bahador Alireza , Otaqsara Seyed Mohammad Taheri 
Published: December 2017

AbstractZinc oxide (ZnO) and ZnO:Cu nanoparticles (NPs) were synthesized using a rapid, controllable, one‐pot and room‐temperature pulsed UV‐laser assisted method. UV‐laser irradiation was used as an effective energy source in order to gain better control over the NPs size and morphology in aqueous media. Parameters effective in laser assisted synthesis of NPs such as irradiation time and laser shot repetition rate were optimized. Photoluminescence (PL) spectra of ZnO NPs showed a broad emission with two trap state peaks located at 442 and 485 nm related to electronic transition from zinc interstitial level (IZn) to zinc vacancy level (VZn) and electronic transition from conduction band to the oxygen vacancy level (VO), respectively. For ZnO:Cu NPs, trap state emissions disappeared completely and a copper (Cu)‐related emission appeared. PL intensity of Cu‐related emission increased with the increase in concentration of Cu2+, so that for molar ratio of Cu:Zn 2%, optimal value of PL intensity was obtained. The photocatalytic activity of Cu‐doped ZnO revealed 50 and 100% increasement than that of undoped NPs under UV and visible irradiation, respectively. The enhanced photocatalytic activity could be attributed to smaller crystal size, as well as creation of impurity acceptor levels (T2) inside the ZnO energy band gap.
Grade distribution digests: A novel tool to enhance teaching and student learning in laboratory practicals
Authors: Arthur Peter G. , Zareie Reza , Kirkwood Paul , Ludwig Martha , Attwood Paul V. 
Published: December 2017

AbstractAssessment is a central component of course curriculums and is used to certify student learning, but it can also be used as a tool to improve teaching and learning. Many laboratory courses are structured such that there is only a grade for a particular laboratory, which limits the insights that can be gained in student learning. We developed a laboratory program that incorporates assessments designed to probe student understanding of different components of the individual modules making up the program. The challenge was to analyze and present grades from these assessment tasks in a format that was readily interpretable by academics. We show that a simplified synthesis of grade distributions (grade distribution digests) provides sufficient information to make decisions about changes in course components. The main feature of the digests is its data visualization approach, where student grades for individual laboratory practicals, individual assessment tasks or individual assessment items are graphically presented as an overall average grade, an average top quartile grade and an average bottom quartile grade, and relative averages across all assessments. This ability to visualize student grades in variety of contexts enables academics with many other demands on their time (e.g. research and administration) to more efficiently identify ways to improve teaching delivery and learning outcomes. Examples are presented of the use of such data to identify and improve deficiencies in both student skills and teaching practice, resulting in improved learning outcomes. © 2017 by The International Union of Biochemistry and Molecular Biology, 46(2):130–140, 2018.
Update on research and application of problem‐based learning in medical science education
Authors: Fan Chuifeng , Jiang Biying , Shi Xiuying , Wang Enhua , Li Qingchang 
Published: December 2017

AbstractProblem‐based learning (PBL) is a unique form of pedagogy dedicated to developing students' self‐learning and clinical practice skills. After several decades of development, although applications vary, PBL has been recognized all over the world and implemented by many medical schools. This review summarizes and updates the application and study of PBL in medical education through the literature published between 1993 and early 2017. It focuses on understanding real medical PBL courses and ways to improve PBL to achieve better learning outcomes. PBL aims to develop lifelong skills to solve practical problems rather than limiting learning to theoretical knowledge. To achieve this goal, strict and reasonable procedures need to be designed and implemented. Rigorous monitoring and timely feedback and evaluation are indispensable to constant improvements and perfecting of the process. © 2017 by The International Union of Biochemistry and Molecular Biology, 46(2):186–194, 2018.
Rational Design, Binding Studies, and Crystal‐Structure Evaluation of the First Ligand Targeting the Dimerization Interface of the 14‐3‐3ζ Adapter Protein
Authors: Ehlers Martin , Grad Jean‐Noël , Mittal Sumit , Bier David , Mertel Marcel , Ohl Ludwig , Bartel Maria , Briels Jeroen , Heimann Marius , Ottmann Christian , Sanchez‐Garcia Elsa , Hoffmann Daniel , Schmuck Carsten 
Published: December 2017

Abstract14‐3‐3 Proteins play a central role in signalling pathways in cells: they interact as gatekeeper proteins with a huge number of binding partners. Their function as hub for intracellular communication can explain why these adapter proteins are associated with a wide range of diseases. How they control the various cellular mechanisms is still unclear, but it is assumed that the dimeric nature of the 14‐3‐3 proteins plays a key role in their activity. Here, we present, to the best of our knowledge, the first example of a small molecule binding to the 14‐3‐3ζ dimerisation interface. This compound was designed by rational in silico optimisation of a peptidic ligand identified from biochemical screening of a peptidic library, and the binding was characterised by UV/Vis spectroscopy, microscale thermophoresis, multiscale simulations, and X‐ray crystallography.
Knockdown of CPEB4 expression suppresses cell migration and invasion via Akt pathway in non‐small cell lung cancer
Authors: Hu Jing , Zhang LiBin , Chen Qiang , Lin Jie , Wang ShaoBo , Liu Ri , Zhang WenJing , Miao Kun , Shou Tao 
Published: December 2017

AbstractCytoplasmic polyadenylation element binding protein 4 (CPEB4) could be an important regulator in variety of cancers. However, the biological function and the underlying molecular mechanism of CPEB4 in non‐small cell lung cancer (NSCLC) remains unknown. In this study, we investigated the metastasis role of CPEB4 in NSCLC cells, we knocked down CPEB4 using siRNA. Transwell migration assay and cell invasion assay on Matrigel were presented, and cell migration was also determined by scratch‐healing assay. ROS generation were determined by fluorescence probe DCFH2‐DA. The protein expression was assessed by ELISA and Western blot analysis. LY294002 were used to inhibit PI3 K/Akt signaling. The data showed that knockdown of CPEB4 inhibited the migration and invasion of NSCLC. Moreover, silencing of CPEB4 reduced Snail and MMP‐3 expression in vitro. We also indicated that CPEB4 knockdown increased the ROS expression. Furthermore, we found that silencing of CPEB4 decreased pAkt expression. Taken all together, our data demonstrated that silencing of CPEB4 induces ROS generation, thus suppressing the Akt expression, which finally prevents NSCLC cells invasion and migration. Therefore, CPEB4 may regard as a target to inhibit NSCLC invasion and metastasis through Akt pathway.
Molecular modeling and chemometric analysis of osteoporosis calmodulin‐TRPV1 binding affinity by statistically characterizing complex interactions
Authors: Liu Xudong , Zhu Limin , Wang Lei , Yu Lingzhi , Gao Cong 
Published: December 2017

AbstractThe intermolecular interaction among the calcium sensor, calmodulin (CaM), and the C‐terminal domain of its cognate partner, transient receptor potential vanilloid 1 (TRPV1), plays a potential role in bone absorption and loss, which has been recognized as a new druggable target for osteoporosis therapy. Here, a synthetic strategy that integrates molecular modeling and chemometric analysis is used to statistically model and quantitatively predict the binding behavior of TRPV1 to CaM. The atomic‐level complex structures of CaM protein with the congeneric sequences of TRPV1 C‐terminus are modeled by virtual mutagenesis and structural refinement. Inter‐residue nonbonded interactions in the computationally modeled complex structures are analyzed, characterized, and correlated with experimentally measured affinity of CaM binding to a series of TRPV1 C‐terminal derivatives via both linear and nonlinear regression approaches. The built statistical predictors are then used to systematically investigate the independent residue‐pair interactions across CaM‐TRPV1 complex interface. Consequently, few TRPV1 C‐terminal residues are identified as potential hot spots that are primarily responsible for the CaM‐TRPV1 binding. Visual examination of CaM‐TRPV1 complex architecture reveals that these hot spot residues are evenly distributed through the core helical region of TRPV1 C‐terminus and involved in short‐range nonbonded interactions such as hydrogen bonds and salt bridges, which confer specificity to the complex recognition and association.
Chromatographic and in silico assessment of logP measures for new spirohydantoin derivatives with anticancer activity
Authors: Djaković Sekulić Tatjana , Smoliński Adam , Mandić Anamarija , Lazić Anita 
Published: December 2017

AbstractLipophilicity has, for a long time, been recognized as a meaningful parameter in structure‐activity relationships. It is also the single most informative physicochemical property that reveals a wealth of information on intermolecular forces, intramolecular interactions, and molecular structure in the broadest sense. In this paper, a total of 14 chromatographic measures of lipophilicity (thin‐layer chromatography and high‐performance liquid chromatography) and 11 computationally estimated logP‐s for 21 newly synthesized 3‐(4‐substituted benzyl)‐cycloalkylspiro‐5‐hidantoin derivatives have been investigated. Similarities among the investigated compounds as well as lipophilicity measures were examined by the multivariate exploratory analysis, principal component analysis, hierarchical cluster analysis, and sum of ranking differences. These chemometric approaches reveal the arrangement of investigated compounds into clusters according to lipophilicity. Chemometric consideration of lipophilicity renders principal component scores as entirely unsuitable lipophilicity measures. Furthermore, the logP values estimated from calibration graph by using a set of standard reference compounds were equivalent to the corresponding chromatographic descriptors of hydantoins extrapolated from linear relationship between retention parameters and mobile phase composition. Comparison of the 2 chromatographic techniques places high‐performance liquid chromatography lipophilicity indices slightly ahead of thin‐layer chromatography.
Synthesis, Structure, and Cytotoxicity of a New Sulphanyl‐Bridged Thiadiazolyl‐Saccharinate Conjugate: The Relevance of S⋅⋅⋅N Interaction
Authors: Cabral Lília I. L. , Brás Elisa M. , Henriques Marta S. C. , Marques Catia , Frija Luís M. T. , Barreira Luísa , Paixão José António , Fausto Rui , Cristiano Maria Lurdes S. 
Published: December 2017

AbstractReports showing that the copper concentration is considerably higher in neoplasms than in normal tissues prompted the need to develop selective copper chelators. We disclosed recently that some N‐linked tetrazole‐saccharinates bind selectively to copper, forming complexes that are highly cytotoxic towards cancer cells. Because tetrazole‐saccharinates are photolabile, due to the photoreactivity of tetrazoles, we proposed thiadiazolyl‐saccharinates as an alternative. Herein we describe the synthesis, structure, and monomeric photochemistry of a sulphanyl‐bridged thiadiazolyl‐saccharinate, 3‐[(5‐methyl‐1,3,4‐thiadiazol‐2‐yl)sulphanyl]‐1,2‐benzothiazole 1,1‐dioxide (MTSB). The monomeric structure, charge density analysis, and characteristic infrared spectrum of MTSB were investigated theoretically, using quantum chemical calculations, and also experimentally, using matrix‐isolation infrared spectroscopy. The crystal structure was investigated by combining X‐ray crystallography with infrared and Raman spectroscopies. Results show that the structure of isolated MTSB is similar to that found in the crystal, with an S⋅⋅⋅N interaction clearly contributing to the structure of the molecule and of the crystal. Matrix irradiation revealed a high photostability of MTSB, compared to parent tetrazole‐saccharinates and to the 5‐methyl‐1,3,4‐thiadiazole building block, emphasizing the photostabilizing effect of the saccharyl system. Finally, in vitro toxicity assays of MTSB showed a copper concentration‐dependent toxicity against cancer cells, without affecting normal cells. In particular, MTSB was most effective towards the hepatic (HepG2), neuroblastoma (SH‐SY5), and lymphoma cell lines (U937). Thus, MTSB represents a promising lead for cancer chemotherapy based on chelating agents.
Selective Base‐free Transfer Hydrogenation of α,β‐Unsaturated Carbonyl Compounds using iPrOH or EtOH as Hydrogen Source
Authors: Farrar‐Tobar Ronald A. , Wei Zhihong , Jiao Haijun , Hinze Sandra , de Vries Johannes G. 
Published: December 2017

AbstractCommercially available Ru‐MACHOTM‐BH is an active catalyst for the hydrogenation of several functional groups and for the dehydrogenation of alcohols. Herein, we report on the new application of this catalyst to the base‐free transfer hydrogenation of carbonyl compounds. Ru‐MACHOTM‐BH proved to be highly active and selective in this transformation, even with α,β‐unsaturated carbonyl compounds as substrates. The corresponding aliphatic, aromatic and allylic alcohols were obtained in excellent yields with catalyst loadings as low as 0.1–0.5 mol % at mild temperatures after very short reaction times. This protocol tolerates iPrOH and EtOH as hydrogen sources. Additionally, scale up to multi‐gram amounts was performed without any loss of activity or selectivity. An outer‐sphere mechanism has been proposed and the computed kinetics and thermodynamics of crotonaldehyde and 1‐phenyl‐but‐2‐en‐one are in perfect agreement with the experiment.
Flower‐like Vanadium Suflide/Reduced Graphene Oxide Composite: An Energy Storage Material for Aluminum‐Ion Batteries
Authors: Zhang Xuefeng , Wang Shuai , Tu Jiguo , Zhang Guohua , Li Shijie , Tian Donghua , Jiao Shuqiang 
Published: December 2017

AbstractA flower‐like vanadium sulfide/reduced graphene oxide (VS4/rGO) composite was prepared by a typical hydrothermal method and it was investigated as cathode for aluminum‐ion batteries with non‐inflammable and non‐explosive ionic‐liquid electrolytes. The charge/discharge performance measurements were performed in a voltage range of 0.1–2.0 V versus Al/AlCl4−, which gave an initial charge/discharge specific capacity af approximately 491.57 and 406.94 mA h g−1, respectively, at a current density of 100 mA g−1. Additionally, in the cycling performance, the discharge capacity was observed to remain over 80, 70, and 60 mA h g−1 at current densities of 100, 200, and 300 mA g−1 after 100 cycles, respectively. The result of a coulombic efficiency over 90 % after 100 cycles and high retained capacity indicate that the composite is a favorable cathode material for new rechargeable aluminum‐ion batteries.
Selective Hydrodeoxygenation of Alkyl Lactates to Alkyl Propionates with Fe‐based Bimetallic Supported Catalysts
Authors: Khokarale Santosh Govind , He Jian , Schill Leonhard , Yang Song , Riisager Anders , Saravanamurugan Shunmugavel 
Published: December 2017

AbstractHydrodeoxygenation (HDO) of methyl lactate (ML) to methyl propionate (MP) was performed with various base‐metal supported catalysts. A high yield of 77 % MP was obtained with bimetallic Fe–Ni/ZrO2 in methanol at 220 °C and 50 bar H2. A synergistic effect of Ni increased the yield of MP significantly when using Fe–Ni/ZrO2 instead of Fe/ZrO2 alone. Moreover, the ZrO2 support contributed to improve the yield as a phase transition of ZrO2 from tetragonal to monoclinic occurred after metal doping giving rise to fine dispersion of the Fe and Ni on the ZrO2, resulting in a higher catalytic activity of the material. Interestingly, it was observed that Fe–Ni/ZrO2 also effectively catalyzed methanol reforming to produce H2 in situ, followed by HDO of ML, yielding 60 % MP at 220 °C with 50 bar N2 instead of H2. Fe–Ni/ZrO2 also catalyzed HDO of other short‐chain alkyl lactates to the corresponding alkyl propionates in high yields around 70 %. No loss of activity of Fe–Ni/ZrO2 occurred in five consecutive reaction runs demonstrating the high durability of the catalyst system.