bluuebunny/crossref_metadata_2025_split huggingface dataset:
Directing Aluminum Atoms into Energetically Favorable Tetrahedral Sites in a Zeolite Framework by Using Organic Structure‐Directing Agents
Authors: Muraoka Koki , Chaikittisilp Watcharop , Yanaba Yutaka , Yoshikawa Takeshi , Okubo Tatsuya 
Published: February 2018

AbstractThe Al location in zeolites can have massive influences on the zeolite properties because it directly correlates with the cationic active sites. Herein, the synthesis of IFR zeolites with controlled Al distribution at different tetrahedral sites (T sites) is reported. The computational calculations suggest that organic structure‐directing agents (OSDAs) used for zeolite synthesis can alter the energetically favorable T sites for Al. Zeolite products synthesized under identical conditions but with different OSDAs are found to have altered fractions of Al at different T sites in accordance with the energies derived from the zeolite–OSDA complexes. Our finding thus provides evidence for the ability of OSDAs to direct Al into more energetically favorable T sites, thereby offering rational synthetic guidelines for the selective placement of Al into specific crystallographic sites.
Solvent‐Induced Crystal Polymorphism as Studied by Pyroelectric Measurements and Impedance Spectroscopy: Alcohols as Tailor‐Made Inhibitors of α‐Glycine
Authors: Meirzadeh Elena , Dishon Shiri , Weissbuch Isabelle , Ehre David , Lahav Meir , Lubomirsky Igor 
Published: February 2018

AbstractMetastable polymorphs commonly emerge when the formation of the stable analogues is inhibited by using different solvents or auxiliaries. Herein, we report that when glycine is grown in aqueous solutions in the presence of low concentrations of different co‐solvents, only alcohols and acetone, unlike water and acetic acid, are selectively incorporated in minute amounts within the bulk of the α‐polymorph. These findings demonstrate that although water binds more strongly to the growing face of the crystal, alcohols and acetone are exclusively incorporated, and thus serve as efficient inhibitors of this polymorph, leading to the precipitation of the β‐form. These solvents then create polar domains detectable by pyroelectric measurements and impedance spectroscopy. These results suggest that in the control of crystal polymorphism with co‐solvents, one should consider also the different desolvation rates in addition to the energy of binding to the growing faces of the crystal.
Ferrocene conjugated copper(II) complexes of terpyridine and traditional Chinese medicine (TCM) anticancer ligands showing selective toxicity towards cancer cells
Authors: Deka Banashree , Bhattacharyya Arnab , Mukherjee Sanjoy , Sarkar Tukki , Soni Kiran , Banerjee Samya , Saikia Kandarpa K. , Deka Sasanka , Hussain Akhtar 
Published: February 2018

Six novel mixed‐ligand copper(II) complexes, namely, [Cu(R‐tpy)(L)]NO3(1–6), where R‐tpy is 4′‐phenyl‐2,2′:6′,2′′‐terpyridine (Ph‐tpy;1–3) and 4′‐ferrocenyl‐2,2′:6′,2′′‐terpyridine (Fc‐tpy;4–6), L is the bidentateO,Odonor monoanion of plumbagin (5‐hydroxy‐2‐methyl‐1,4‐naphthoquinone; plum in1,4), chrysin (5,7‐dihydroxyflavone; chry in2,5) and curcumin (bis(4‐hydroxy‐3‐methoxyphenyl)‐1,6‐diene‐3,5‐dione; curc in3,6) have been synthesized and characterized and theirin vitrocytotoxicity against cancer cells is evaluated. The energy optimized structures and the frontier orbitals of the complexes have been obtained from the DFT calculations. Complexes4–6with a conjugated ferrocenyl moiety and TCM anticancer ligands, namely, plum (in4), chry (in5) and curc (in6) showed potent cytotoxicity giving respective IC50values of 1.2 μM, 0.62 μM and 0.21 μM in HeLa and 2.0 μM and 1.0 μM and 0.34 μM in MCF‐7 cancer cells while being much less toxic to MCF‐10A normal cells (IC50: 8.3‐17.1 μM). In contrast, complexes1–3with a conjugated phenyl moiety were appreciably less toxic to HeLa cells with respective IC50values of 10.4 μM, 8.1 μM and 5.5 μM when compared with their ferrocenyl analogues4–6. Mechanistic studies using Hoechst staining and Annexin‐V‐FITC assays on cancer cells revealed an apoptotic pathway of cell death induced by the complexes. Fluorescence imaging study showed that complex6having curcumin as ligand localized primarily in the mitochondria of HeLa cells. Thus, we demonstrate in this study that ferrocene conjugation to copper(II) complexes of TCM anticancer ligands significantly increases the selectivity and cytotoxicity of the resulting complexes towards cancer cells over normal cells.
Design, synthesis, and biological evaluation of novel 1,2‐diaryl‐4‐substituted‐benzylidene‐5(4H)‐imidazolone derivatives as cytotoxic agents and COX‐2/LOX inhibitors
Authors: Lamie Phoebe F. , Philoppes John N. , Rárová Lucie 
Published: February 2018

AbstractA new series of 1,2‐diaryl‐4‐substituted‐benzylidene‐5(4H)‐imidazolone derivatives 4a–l was synthesized. Their structures were confirmed by different spectroscopic techniques (IR, 1H NMR, DEPT‐Q NMR, and mass spectroscopy) and elemental analyses. Their cytotoxic activities in vitro were evaluated against breast, ovarian, and liver cancer cell lines and also normal human skin fibroblasts. Cyclooxygenase (COX)‐1, COX‐2 and lipoxygenase (LOX) inhibitory activities were measured. The synthesized compounds showed selectivity toward COX‐2 rather than COX‐1, and the IC50 values (0.25–1.7 µM) were lower than that of indomethacin (IC50 = 9.47 µM) and somewhat higher than that of celecoxib (IC50 = 0.071 µM). The selectivity index for COX‐2 of the oxazole derivative 4e (SI = 3.67) was nearly equal to that of celecoxib (SI = 3.66). For the LOX inhibitory activity, the new compounds showed IC50 values of 0.02–74.03 µM, while the IC50 of the reference zileuton was 0.83 µM. The most active compound 4c (4‐chlorobenzoxazole derivative) was found to have dual COX‐2/LOX activity. All the synthesized compounds were docked inside the active site of the COX‐2 and LOX enzymes. They linked to COX‐2 through the N atom of the azole scaffold, while CO of the oxazolone moiety was responsible for the binding to amino acids inside the LOX active site.
Experimente zur Teilflächenpressung mit vorwiegend ebener Lastausbreitung
Authors: Schmidt‐Thrö Gerald , Tabka Bassem , Smarslik Mario , Scheufler Wolfgang , Fischer Oliver , Mark Peter 
Published: February 2018

AbstractDie Teilflächenpressung bei ebener Lastausbreitung ist auf die 1,1‐fache Betondruckfestigkeit beschränkt. Das kann gerade bei kleinen Kontaktflächen wie bei Wandauflagern oder Tübbinglängsfugen bemessungsrelevant sein. Günstige Umschnürungswirkungen einer Bewehrung werden dabei nicht berücksichtigt.Im Beitrag werden dazu Versuchsserien an der Technischen Universität München und der Ruhr‐Universität Bochum an bewehrten Großbetonbauteilen vorgestellt. Es zeigt sich, dass eine verformungsarme Verankerung von Bewehrung, z. B. geschweißte Spaltzugleitern, auch bei rein ebener Lastausbreitung erhebliche Laststeigerungen ermöglicht und dass nicht flächenaffine Ausbreitungsansätze zu treffenderen Tragfähigkeitsabschätzungen führen. Die Ergebnisse werden mit Literaturdaten zu Bemessungsansätzen für die Praxis aufgearbeitet. Die Ansätze unterscheiden sich hinsichtlich der Verformungsarmut der Verankerung der Spaltzugbewehrung und ermöglichen die sichere Aufnahme von z. T. deutlich erhöhten Kontaktpressungen.
Tragfähigkeit unbewehrter Betondruckglieder bei zweiachsig exzentrischer Beanspruchung
Authors: Förster Valentin , Graubner Carl‐Alexander 
Published: February 2018

AbstractDruckglieder wie Stützen oder Wände dienen primär dem vertikalen Lastabtrag, müssen jedoch infolge der Verdrehung angrenzender Bauteile häufig auch Biegebeanspruchungen abtragen. Wenn das Druckglied neben einer Momentenbeanspruchung um die schwache Achse zusätzlich durch horizontale Aussteifungskräfte in Richtung der starken Achse beansprucht wird, erfährt es Biegung um zwei Achsen (schiefe Biegung).Der Beitrag befasst sich mit der Tragfähigkeit schlanker unbewehrter Druckglieder aus Beton bei zweiachsig exzentrischer Beanspruchung. Dabei werden sowohl die bekannten Verfahren zur Ermittlung der Tragfähigkeit von zentrisch und einachsig exzentrisch beanspruchten Druckgliedern als auch die zugehörigen normativen Regelungen behandelt. Darauf aufbauend werden zwei praxisgerechte Vorschläge zur Tragfähigkeitsermittlung zweiachsig exzentrisch beanspruchter, unbewehrter Betondruckglieder dargestellt, welche sich einfach in die Norm integrieren lassen, wodurch bestehende Einschränkungen der normativen Regelungen behoben werden.
Oberflächenbearbeitung von frischen Betonflächen
Authors: Breitenbücher Rolf , Kilinc Hakan , Youn‐Čale Bou‐Young 
Published: February 2018

AbstractHerrn Professor Dr.‐Ing. Jürgen Schnell zu seinem 65. Geburtstag gewidmetFür die fachgerechte Bearbeitung von frischen Betonoberflächen, z. B. durch Glätten o. ä., sind Frischbetone erforderlich, die keine allzu hohe Klebrigkeit aufweisen. Hierfür sind in erster Linie die rheologischen Eigenschaften des Bindemittelleims bzw. des Mörtels im Beton relevant. Seit geraumer Zeit zeigen sich diesbezüglich immer wieder Probleme, insbesondere wenn Betone mit hohen Bindemittelgehalten und Fließmitteln auf PCE‐Basis hergestellt werden. Bislang sind für eine Überprüfung des Frischbetons auf der Baustelle in Bezug auf diese relevanten Eigenschaften keine einfachen und praxistauglichen Verfahren verfügbar. In orientierenden Untersuchungen wurde versucht, durch die Modifikation gängiger Prüfverfahren (Ausbreitversuch) und durch die Entwicklung neuer Verfahren (Kugel‐Einsinkversuch), das rheologische Verhalten des angelieferten Betons auch auf der Baustelle rasch und ausreichend genau bewerten zu können.
Health-related quality of life after open transhiatal and transthoracic oesophagectomy for cancer
Authors: Kauppila J H , Johar A , Gossage J A , Davies A R , Zylstra J , Lagergren J , Lagergren P 
Published: February 2018

Abstract

Background
Transhiatal and transthoracic oesophagectomy in patients with oesophageal cancer have similar survival rates. Whether these approaches differ in health-related quality of life (HRQoL) is uncertain and was examined in this study.

Methods
Patients undergoing transhiatal or transthoracic surgery for lower-third oesophageal or gastro-oesophageal junctional cancer between 2011 and 2015 were selected from an institutional database. HRQoL outcomes were measured at 6 and 12 months after surgery using validated written questionnaires (European Organisation for Research and Treatment of Cancer QLQ-C30 and QLQ-OG25). Linear mixed models provided mean score differences (MSDs) with 95 per cent confidence intervals, adjusted for preoperative HRQoL, age, physical status (ASA fitness grade), tumour location, tumour stage, neoadjuvant therapy, adjuvant therapy and postoperative complications. MSD values of 10 or more were regarded as clinically relevant.

Results
Some 146 patients underwent transhiatal (86, 58·9 per cent) or transthoracic (60, 41·1 per cent) oesophagectomy. The HRQoL questionnaires were returned by 111 patients at 6 months and 74 at 12 months. At 6 months, transthoracic oesophagectomy was associated with worse role function (MSD –12, 95 per cent c.i. –23 to 0; P = 0·046). At 12 months, patients in the transthoracic group had more nausea and vomiting (MSD 11, 0 to 22; P = 0·045), dyspnoea (MSD 13, 1 to 25; P = 0·029) and constipation (MSD 20, 7 to 33; P = 0·003) than those in the transhiatal group.

Conclusion
Transhiatal oesophagectomy seems to offer better HRQoL than transthoracic oesophagectomy 6 and 12 months after surgery.
Comparison of the chromatographic fingerprint, multicomponent quantitation and antioxidant activity of Salvia miltiorrhiza Bge. between sweating and nonsweating
Authors: Li Guozhuan , Yu Fan , Wang Yanyan , Yao Liang , Qiu Zhen , Wang Ting , Wang Zhiqiang , Yang Fanglin , Peng Daiyin , Yu Nianjun , Chen Weidong 
Published: February 2018

AbstractSalvia miltiorrhiza Bge. is a traditional Chinese medicine applied in the treatment of various diseases in clinical practice. In the course of its processing, S. miltiorrhiza Bge. is usually processed by sweating. This study employed 10‐component contents determination coupled with high‐performance liquid chromatography (HPLC) fingerprint and antioxidant activity to investigate the effect of sweating on S. miltiorrhiza Bge. so as to evaluate the quality of S. miltiorrhiza Bge. The HPLC method was performed using C18 and 0.05% phosphoric acid aqueous solution–acetonitrile with a gradient elution system. It was validated for linearity, precision, repeatability, stability and recovery. Similarity analysis, principal components analysis and antioxidant activity assays were used to compare sweated S. miltiorrhiza Bge. (SSM) and nonsweated S. miltiorrhiza Bge. (NSSM). SSM and NSSM showed good similarities in HPLC fingerprint (>0.9), but principal components analysis could classify the HPLC fingerprint and 10‐component quantitation analysis. Meanwhile, the antioxidant activity of SSM was significantly higher than that of NSSM (p < 0.01). The results of this study indicated that sweating could alter the content of chemical constituents in S. miltiorrhiza Bge., and could also improve its antioxidant activity. In addition, the method not only affords a viable strategy for comparing SSM and NSSM and assessing the quality of S. miltiorrhiza Bge., but also provides a reference for other herbal medicine that suffers from sweating.
Reduced vascular risk factors in Parkinson's disease dementia and dementia with Lewy bodies compared to Alzheimer's disease
Authors: Chan Po‐Chi , Wei Cheng‐Yu , Hung Guang‐Uei , Chiu Pai‐Yi 
Published: February 2018

AbstractObjectivesThe association of vascular risk factors (VRFs) with incidence of Alzheimer's disease (AD) and vascular dementia (VaD) has been well studied. However, the association between VRFs and non‐AD dementia is seldom investigated. In this study, we aim to compare the concurrence of VRFs of Lewy body dementia (LBD) to AD.Materials & MethodsWe consecutively enrolled patients with dementia with Lewy bodies (DLB), Parkinson's disease dementia (PDD), and AD, and the prevalence of arterial hypertension, diabetes mellitus, hypercholesterolemia, hyperlipidemia, smoking, and obesity was assessed and compared.ResultsA total of 167 consecutive patients were studied. Among them, 55 had DLB, 34 had PDD, and 78 had AD. History of any VRF among three groups was not significantly different. In addition, the patients with AD had significantly higher systolic pressure (SBP), diastolic pressure (DBP), waist, body mass index (BMI), ac glucose, and HbA1c (all p‐value < .005). After a stepwise procedure that considered age, sex, disease severity, antiparkinson drugs, systolic and diastolic blood pressures, glycated hemoglobin, body mass index, triglyceride, total cholesterol, and low‐density lipoprotein, SBP in the third tertile (144–198 mmHg), BMI in the second tertile (23.6–26.4), and TG in the third tertile (127–310) were significantly lower in LBD than in AD.ConclusionsThe VRFs are less associated with LBD than with AD. DLB and PDD showed a similar pattern of the association of VRFs. SBP, BMI, and TG were significantly lower in LBD compared with AD.
Proton‐Dependent Switching of a Novel Amino Chlorin Derivative as a Fluorescent Probe and Photosensitizer for Acidic Media
Authors: Heredia Daniel A. , Durantini Andrés M. , Sarotti Ariel M. , Gsponer Natalia S. , Ferreyra Darío D. , Bertolotti Sonia G. , Milanesio María E. , Durantini Edgardo N. 
Published: February 2018

AbstractA novel chlorin derivative (TPCF20‐NMe2) has been synthesized as a syn adduct of a pyrrolidine‐fused chlorin bearing a C‐linked N,N‐dimethylaminophenyl residue. The absorption spectrum of TPCF20‐NMe2 is essentially identical to that of TPCF20 in N,N‐dimethylformamide, indicating a very weak interaction between the chlorin macrocycle and the amine group in the ground state. However, the fluorescence emission of the chlorin moiety in TPCF20‐NMe2 is effectively quenched by the attached amine unit. Moreover, TPCF20‐NMe2 is unable to attain a triplet excited state or to photosensitize singlet molecular oxygen. Spectroscopic and redox properties indicate that intramolecular photoinduced electron transfer can take place from the N,N‐dimethylaminophenyl group to the chlorin macrocycle. Thus, in an acid medium, protonation of the amino group leads to a considerable increase in the fluorescence emission, triplet excited‐state formation, and singlet molecular oxygen production. Photodynamic inactivation of Escherichia coli sensitized by TPCF20‐NMe2 is negligible at neutral pH. However, this chlorin becomes highly effective in inactivating E. coli cells under acidic conditions. Therefore, these results indicate that TPCF20‐NMe2 is an interesting molecular structure, in which protonation of the amino group can be used as an off/on molecular switch activating red fluorescence emission and photodynamic activity capable of eradicating bacteria.
Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA
Authors: Prati Federica , Zuccotto Fabio , Fletcher Daniel , Convery Maire A. , Fernandez‐Menendez Raquel , Bates Robert , Encinas Lourdes , Zeng Jingkun , Chung Chun‐wa , De Dios Anton Paco , Mendoza‐Losana Alfonso , Mackenzie Claire , Green Simon R. , Huggett Margaret , Barros David , Wyatt Paul G. , Ray Peter C. 
Published: February 2018

AbstractOur findings reported herein provide support for the benefits of including functional group complexity (FGC) within fragments when screening against protein targets such as Mycobacterium tuberculosis InhA. We show that InhA fragment actives with FGC maintained their binding pose during elaboration. Furthermore, weak fragment hits with functional group handles also allowed for facile fragment elaboration to afford novel and potent InhA inhibitors with good ligand efficiency metrics for optimization.
Spin‐Noise‐Detected Two‐Dimensional Nuclear Magnetic Resonance at Triple Sensitivity
Authors: Ginthör Stephan J. , Chandra Kousik , Bechmann Matthias , Rodin Victor V. , Müller Norbert 
Published: February 2018

AbstractA major breakthrough in speed and sensitivity of 2 D spin‐noise‐detected NMR is achieved owing to a new acquisition and processing scheme called “double block usage” (DBU) that utilizes each recorded noise block in two independent cross‐correlations. The mixing, evolution, and acquisition periods are repeated head‐to‐tail without any recovery delays and well‐known building blocks of multidimensional NMR (constant‐time evolution and quadrature detection in the indirect dimension as well as pulsed field gradients) provide further enhancement and artifact suppression. Modified timing of the receiver electronics eliminates spurious random excitation. We achieve a threefold sensitivity increase over the original snHMQC (spin‐noise‐detected heteronuclear multiple quantum correlation) experiment (K. Chandra et al., J. Phys. Chem. Lett. 2013, 4, 3853) and demonstrate the feasibility of spin‐noise‐detected long‐range correlation.
Frequency selection in paleoclimate time series: A model‐based approach incorporating possible time uncertainty
Authors: Franke Peter M. , Huntley Brian , Parnell Andrew C. 
Published: February 2018

A key aspect of paleoclimate time series analysis is the identification of frequency behavior. Commonly, this is achieved by calculating a power spectrum and comparing this spectrum with that of a simplified model. Traditional hypothesis testing method can then be used to find statistically significant peaks that correspond to different frequencies. Complications occur when the data are multivariate or suffer from time uncertainty. In particular, the presence of joint uncertainties surrounding observations and their timing makes traditional hypothesis testing impractical.In this paper, we reexpress the frequency identification problem in the time domain as a variable selection model where each variable corresponds to a different frequency. We place this problem in a Bayesian framework that allows us to place shrinkage prior distributions on the weighting of each frequency, as well as include informative prior information through which we can take account of time uncertainty.We validate our approach with simulated data and illustrate it with analysis of mid‐ to late Holocene water table records from two sites in Northern Ireland—Dead Island and Slieveanorra. Both case studies also show the extent of the challenges that researchers may face. We therefore present one case that shows a good model fit with a clear frequency pattern and the other case where the identification of frequency behavior is impossible. We contrast our results with that of the extant methodology, known as REDFIT.
Sediment budget controls on foredune height: Comparing simulation model results with field data
Authors: Davidson‐Arnott Robin , Hesp Patrick , Ollerhead Jeff , Walker Ian , Bauer Bernard , Delgado‐Fernandez Irene , Smyth Thomas 
Published: February 2018

AbstractThe form, height and volume of coastal foredunes reflects the long‐term interaction of a suite of nearshore and aeolian processes that control the amount of sand delivered to the foredune from the beach versus the amount removed or carried inland. In this paper, the morphological evolution of more than six decades is used to inform the development of a simple computer model that simulates foredune growth. The suggestion by others that increased steepness of the seaward slope will retard sediment supply from the beach to the foredune due to development of a flow stagnation zone in front of the foredune, hence limiting foredune growth, was examined. Our long‐term data demonstrate that sediment can be transferred from the beach to the foredune, even with a steep foredune stoss slope, primarily because much of the sediment transfer takes place under oblique rather than onshore winds. During such conditions, the apparent aspect ratio of the dune to the oncoming flow is less steep and conditions are not as favourable for the formation of a stagnation zone. The model shows that the rate of growth in foredune height varies as a function of sediment input from the beach and erosion due to storm events, as expected, but it also demonstrates that the rate of growth in foredune height per unit volume increase will decrease over time, which gives the perception of an equilibrium height having been reached asymptotically. As the foredune grows in size, an increasing volume of sediment is needed to yield a unit increase in height, therefore the apparent growth rate appears to slow. Copyright © 2018 John Wiley & Sons, Ltd.
Evaluation of diffusive gradients in thin films for prediction of copper bioaccumulation by yellow lampmussel (Lampsilis cariosa) and fathead minnow (Pimephales promelas)
Authors: Philipps Rebecca R. , Xu Xiaoyu , Mills Gary L. , Bringolf Robert B. 
Published: February 2018

Abstract

Using a coupled method of diffusive gradients in thin films (DGT) exposure with aquatic organism bioassays, we assessed the use of DGT as a tool for estimating copper (Cu) bioavailability in contaminated waters. The DGT-accumulated Cu fraction could possibly be used as a surrogate for other assessments of metal bioavailability. The Cu concentrations in fathead minnow (Pimephales promelas) and yellow lampmussel (Lampsilis cariosa) soft tissue were compared with DGT-accumulated Cu after 2, 4, and 6 d of exposure to a Cu concentration series in static, water-only assays. The DGT-accumulated Cu was found to include free Cu ions, labile inorganic Cu complexes, and labile dissolved organic matter Cu complexes, compared with Cu speciation output from the biotic ligand model. Regressions of Cu concentrations between DGT and fathead minnow at 4 and 6 d of exposure demonstrated linear relationships. The Cu bioaccumulated in yellow lampmussel was overpredicted by DGT at Cu concentrations greater than 10 µg L−1, which may be caused by internal regulation of Cu. The speciation component of the biotic ligand model predicted relationships between inorganic Cu and animal-accumulated Cu that were similar to predicted relationships between DGT-indicated Cu and animal-accumulated Cu at all deployment durations. Environ Toxicol Chem 2018;37:1535–1544. © 2018 SETAC