bluuebunny/crossref_metadata_2025_split huggingface dataset:
Randomized clinical trial of oral and intravenous versus intravenous antibiotic prophylaxis for laparoscopic colorectal resection
Authors: Ikeda A , Konishi T , Ueno M , Fukunaga Y , Nagayama S , Fujimoto Y , Akiyoshi T , Yamaguchi T 
Published: August 2016

Abstract

Background
The use of oral prophylactic antibiotics for the prevention of surgical-site infection (SSI) in patients undergoing laparoscopic surgery for colorectal cancer is controversial. The aim of this RCT was to evaluate whether intravenous perioperative antibiotics are inferior to combined preoperative oral and perioperative intravenous antibiotics in this setting.

Methods
Patients undergoing elective laparoscopic colorectal resection in a single cancer centre were assigned randomly to combined preoperative oral antibiotics (metronidazole and kanamycin) and perioperative intravenous antibiotics (cefmetazole) (oral/IV group) or to perioperative intravenous antibiotics (cefmetazole) alone (IV-only group). Patients were stratified for the analyses based on type of operation (colonic surgery, anterior resection or abdominoperineal resection), preoperative use of mechanical bowel preparation, preoperative chemoradiotherapy and the presence of diabetes mellitus. The primary endpoint was the overall rate of SSI. Secondary endpoints were the rates of incisional site infection, organ/space infection, anastomotic leakage, intra-abdominal abscess, adverse events and postoperative complications.

Results
Of 540 patients offered participation in the trial in 2013–2014, 515 agreed to take part and were randomized. Some 256 patients in the IV-only group and 255 in the oral/IV group completed the treatment per protocol. The overall rate of SSI was 7·8 per cent (20 of 256) in the IV-only group and 7·8 per cent (20 of 255) in the oral/IV group, confirming that perioperative administration of intravenous antibiotics alone was not inferior to the combined regimen (P = 0·017). There were no differences in rates of incisional site infection (5·5 versus 5·9 per cent respectively), organ/space infection (2·3 versus 2·0 per cent) or other secondary endpoints between the two groups.

Conclusion
Intravenous perioperative antimicrobial prophylaxis alone is not inferior to combined preoperative oral and intravenous perioperative prophylaxis with regard to SSI in patients with colorectal cancer undergoing elective laparoscopic resection. Registration number: UMIN000019339 (http://www.umin.ac.jp/ctr/).
Metabolic profile and pharmacokinetics of polyphyllin I, an anticancer candidate, in rats by UPLC‐QTOF‐MS/MS and LC‐TQ‐MS/MS
Authors: Liu Yu‐Cai , Zhu He , Shakya Shailendra , Wu Jun‐Wen 
Published: August 2016

AbstractPolyphyllin I (PPI), a natural steroidal saponin originating from rihzome of Paris polyphylla, is a potential anticancer candidate. Previous pharmacokinetics study showed that the oral bioavailability of PPI was very low, which suggested that certain amount of PPI might be metabolized in vivo. However, to date, information regarding the final metabolic fates of PPI is very limited. In this study, metabolites of PPI and their pharmacokinetics in rats were investigated using UPLC‐QTOF‐MS/MS and LC‐TQ‐MS/MS. A total of seven putative metabolites, including six phase I and one phase II metabolites, were detected and identified with three exact structures by comparison with authentic standards for the first time. Oxidation, deglycosylation and glucuronidation were found to be the major metabolic processes of the compound in rats. The pharmacokinetics of prosapogenin A, trillin and diosgenin, three deglycosylation metabolites of PPI with definite anticancer effects, were further studied, which suggested that the metabolites underwent a prolonged absorption and slower elimination after intragastric administration of PPI at the dose of 500 mg/kg. This study provides valuable and new information on the metabolic fate of PPI, which will be helpful in further understanding its mechanism of action.
Development and validation of an LC–MS/MS method for the determination of hinokiflavone in rat plasma and its application to a pharmacokinetic study
Authors: Yin Ruofeng , Xiong Kun , Wen Simin , Wang Yuanyi , Xu Feng 
Published: August 2016

AbstractHinokiflavone has drawn a lot of attention for its multiple biological activities. In this study, a sensitive and selective method for determination of hinokiflavone in rat plasma was developed for the first time, using liquid chromatography–tandem mass spectrometry (LC–MS/MS). Amentoflavone was used as an internal standard. Separation was achieved on a Hypersil Gold C18 column with isocratic elution using methanol–water (65:35, v/v) as mobile phase at a flow rate of 0.3 mL/min. A triple quadrupole mass spectrometer operating in the negative electrospray mode with selected reaction monitoring was used to detect the transitions of m/z 537 → 284 for hinokiflavone and m/z 537 → 375 for IS. The LOQ was 0.9 ng/mL with a linear range of 0.9–1000 ng/mL. The intra‐ and inter‐day accuracy (RE%) ranged from −3.75 to 6.91% and from −9.20 to 2.51% and the intra‐ and inter‐day precision (RSD) was between 0.32–14.11 and 2.85–10.04%. The validated assay was successfully applied to a pharmacokinetic study of hinokiflavone in rats. The half‐life of drug elimination at the terminal phase was 6.10 ± 1.86 h, and the area under the plasma concentration‐time curve from time zero to the time of last measurable concentration and to infinity values obtained were 2394.42 ± 466.86 and 2541.93 ± 529.85 h ng/mL, respectively.
Herbert Haviland Field (1868–1921): Bibliographer of Zoology
Authors: Burke Colin B. , Buckland Michael K. 
Published: August 2016

EDITOR'S SUMMARYBefore the field of bioinformatics was imagined, zoologist Herbert Haviland Field advanced the Concilium Bibliographicum, a comprehensive bibliographic resource for zoology. Born in New York to a wealthy family, Field pursued his early interest in science and earned multiple degrees but was frustrated by the difficulty of searching publications. Field developed a vision and plan for the Concilium, garnering financial support from donors and his family's resources and implementing the young Universal Decimal Classification for the project. Despite contacts with scientists throughout Europe, reliable funding for the Concilium eluded him. At the start of World War I, Field shifted his attention to relief missions, eventually using his international social position and language skills in commerce, the intelligence field and ultimately peace efforts. Attempts to rebuild the Concilium after the war failed, and Field died of influenza in 1921 at age 53, falling short of his goal to use the best technology of the day to improve information access.
Data and Copyright
Authors: Kristof Cindy 
Published: August 2016

EDITOR'S SUMMARYRaw data is not open to copyright, but databases, as compilations of data, have been treated differently. Early legal interpretations respected the compiler's work under the “sweat of the brow” doctrine, until the Supreme Court ruled in 1991 that a modicum of creativity was required to earn copyright protection. The Court also ruled the International News Service infringed on the rights of the Associated Press (AP) by telegraphing news gathered by its competitor, and that the AP's work was protected under state law through the “misappropriation doctrine.” The case was the basis of a 1997 case in which the National Basketball Association sued Motorola for transmitting real time game data by pager, making the defendant a competitor in providing the service. Databases must select, coordinate and arrange data with some creativity to earn copyright protection, and database producers use carefully worded contracts to protect their works. Librarians must be aware of copyright and contract details for databases and the scholarly use of data therein.
Chemical Genetics Approach to Engineer Kinesins with Sensitivity towards a Small‐Molecule Inhibitor of Eg5
Authors: Möckel Martin M. , Hund Corinna , Mayer Thomas U. 
Published: August 2016

AbstractDue to their fast and often reversible mode of action, small molecules are ideally suited to dissect biological processes. Yet, the validity of small‐molecule studies is intimately tied to the specificity of the applied compounds, thus imposing a great challenge to screens for novel inhibitors. Here, we applied a chemical‐genetics approach to render kinesin motor proteins sensitive to inhibition by the well‐characterized small molecule S‐Trityl‐l‐cysteine (STLC). STLC specifically inhibits the kinesin Eg5 through binding to a known allosteric site within the motor domain. Transfer of this allosteric binding site into the motor domain of the human kinesins Kif3A and Kif4A sensitizes them towards STLC. Single‐molecule microscopy analyses confirmed that STLC inhibits the movement of chimeric but not wild‐type Kif4A along microtubules. Thus, our proof‐of‐concept study revealed that this chemical‐genetic approach provides a powerful strategy to specifically inhibit kinesins in vitro for which small‐molecule inhibitors are not yet available.
A Doubly Biomimetic Synthetic Transformation: Catalytic Decarbonylation and Halogenation at Room Temperature by Vanadium Pentoxide
Authors: Rana Sujoy , Pandey Bhawana , Dey Aniruddha , Haque Rameezul , Rajaraman Gopalan , Maiti Debabrata 
Published: August 2016

AbstractThe halogenation of the C−H bond by metal‐oxo‐peroxo species and the decarbonylation of aldehydes by metal‐peroxo species are performed routinely in biological systems. However, metal‐mediated decarbonylative halogenation is unknown in nature. In this work, we have shown that widely available V2O5 and VO(acac)2 (acac=acetylacetonate) can catalyze decarbonylative halogenation through the generation of an intermediate vanadium‐oxo‐peroxo species, which was characterized by using 51 V NMR, UV/Vis, and resonance Raman spectroscopy. Further detection of formic acid from the reaction mixture confirmed the biomimetic aspects of decarbonylative halogenation. A detailed experimental and DFT study indicated a concerted mechanism for this decarbonylative halogenation performed under simple and mild reaction conditions.
“Release and Catch” Effect of Perfluoroalkylsulfonylimide‐Functionalized Imidazole/Pyridine on Brønsted Acids in Organic Systems
Authors: You Li , Ren Xiao‐Fei , Wang Yun , Ma Zhong‐Hua , Gu Yanlong , Ma Jing‐Zhong 
Published: August 2016

AbstractA “release and catch” method was developed by utilising the scavenging effect of a fluorous zwitterion on a homogeneous triflic acid (TfOH) catalyst in Michael addition and Rupe rearrangement. Both TfOH and the zwitterion were recycled with >90 % recovery using toluene. The zwitterions were designed by functionalising imidazole/pyridine with the perfluoroalkylsulfonylimide group. The “caught” TfOH was delivered to ethyl acetate and re‐used. The smooth delivery was primarily because of the fluorous tail of the zwitterion, the hydrophobicity of which probably weakened the ability of the zwitterion to form H bonds, so that retro‐ion‐exchange occurred towards the formation of the acid and zwitterion. The method was universal for other strong Brønsted acids such as H2SO4 and p‐MeC6H4SO3H. The method combined the significant advantages of homogeneous catalysis and heterogeneous isolation. Based on the H0 acidity function and the 31P NMR chemical shift of Et3P=O adducts, it is reasonable to deduce that the decrease of the acid strength of the formed composites of Brønsted acids and the zwitterion drove the scavenging effect.
Recycling Homogeneous Catalysts Simply by Organic Solvent Nanofiltration: New Ways to Efficient Catalysis
Authors: Dreimann Jens M. , Skiborowski Mirko , Behr Arno , Vorholt Andreas J. 
Published: August 2016

AbstractOrganic solvent nanofiltration is a convenient method for the recovery of homogeneous transition metal catalysts. The long chain olefin 1‐dodecene is hydroformylated continuously, and the commercially available catalyst complex is separated efficiently using a commercially available nanofiltration membrane. An advantage of this method is that both reaction and separation take place in a single liquid phase. Only continuous operation shows interactions of reaction and separation in the long run. Low energy demand, high scalability as well as transferability to other reactions make this method promising for new industrial applications.
A Dicobalt Complex with an Unsymmetrical Quinonoid Bridge Isolated in Three Units of Charge: A Combined Structural, (Spectro)electrochemical, Magnetic and Spectroscopic Study
Authors: van der Meer Margarethe , Rechkemmer Yvonne , Frank Uta , Breitgoff Frauke D. , Hohloch Stephan , Su Cheng‐Yong , Neugebauer Petr , Marx Raphael , Dörfel María , van Slageren Joris , Sarkar Biprajit 
Published: August 2016

AbstractQuinonoid ligands are excellent bridges for generating redox‐rich dinuclear assemblies. A large majority of these bridges are symmetrically substituted, with examples of unsymmetrically substituted quinonoid bridges being extremely rare. We present here a dicobalt complex in its various redox states with an unsymmetrically substituted quinonoid bridging ligand. Two homovalent forms and one mixed‐valent form have been isolated and characterized by single crystal X‐ray diffraction. The complex displays a large comproportionation constant for the mixed‐valent state which is three orders of magnitude higher than that observed for the analogous complex with a symmetrically substituted bridge. Results from electrochemistry, UV/Vis/NIR spectroelectrochemistry, SQUID magnetometry, multi‐frequency EPR spectroscopy and FIR spectroscopy are used to probe the electronic structures of these complexes. FIR provides direct evidence of exchange coupling. The results presented here display the advantages of using an unsymmetrically substituted bridge: site specific redox chemistry, high thermodynamic stabilization of the mixed‐valent form, isolation and crystallization of various redox forms of the complex. This work represents an important step on the way to generating heterodinuclear complexes for use in cooperative catalysis.
Molecular E(CN)3 (E=Sb, Bi) Species Synthesized from Ionic Liquids as Solvates
Authors: Arlt Sören , Harloff Jörg , Schulz Axel , Stoffers Alrik , Villinger Alexander 
Published: August 2016

AbstractThe heavy pnictogen tricyanides, E(CN)3 (E=Sb, Bi), were synthesized from EF3 and Me3SiCN in ionic liquids, for example, 1‐butyl‐3‐methylimidazolium trifluoromethanesulfonate ([BMIm][OTf]), which prevents the oligomerization of the molecular E(CN)3 species by formation of [BMIm][E(CN)3(OTf)] salts in solution. Recrystallization of [BMIm][E(CN)3(OTf)] from THF led to the isolation and full characterization of the molecular species E(CN)3⋅2 THF.
N‐Heteroarylation of Optically Pure α‐Amino Esters using the Pd‐PEPPSI‐IPentCl‐o‐picoline Pre‐Catalyst
Authors: Sharif Sepideh , Mitchell David , Rodriguez Michael J. , Farmer Jennifer L. , Organ Michael G. 
Published: August 2016

AbstractA robust, mild, and efficient method for the Pd‐catalyzed N‐heteroarylation of optically pure α‐amino esters was developed. Dichloro[1,3‐bis(2,6‐di‐3‐pentylphenyl)imidazol‐2‐ylidene](o‐picoline)palladium(II) (Pd‐PEPPSI‐IPentCl‐o‐picoline; PEPPSI=pyridine enhanced pre‐catalyst preparation, stabilization, and initiation) was shown to effectively couple a variety of amino acids as thetert‐butyl ester with heteroaryl chlorides in high yields and with excellent stereoretention of the acidic proton adjacent to the ester. Control experiments revealed that racemization is base‐mediated, with no evidence of Pd‐mediated β‐hydride elimination when using Pd‐PEPPSI‐IPentCl, and that racemization occurs only after the product is formed, that is, the non‐arylated starting amino ester does not deprotonate under our reaction conditions. Studies also revealed that increasing the steric bulk of the ester moiety on the amino acid (e.g., ethyl totert‐butyl) drastically slows racemization of the product.
Synthesis of mesoporous silica materials (MCM‐41) using silica fume as the silica source in a binary surfactant system assisted by post‐hydrothermal treatment and its Pb2+ removal properties
Authors: Zhu Wenjie , Wu Di , Li Xitong , Yu Jie , Zhou Yang , Luo Yongming , Ma Wenhui 
Published: August 2016

AbstractMesoporous silica materials (MCM‐41) were successfully prepared by substituting silica fume for silicate in different surfactant systems. The effects of binary surfactant systems and post‐hydrothermal treatment on the morphology and structural properties of MCM‐41 were investigated based on X‐ray diffraction (XRD), N2 sorption/desorption, and transmission electron microscopy analyses (TEM). The results confirmed that polyethylene glycol (PEG‐6000) is an effective additive template in a binary surfactant system for the synthesis of mesoporous silica materials. Meanwhile, the hydrothermal stability of the mesoporous silica materials can be improved by post‐hydrothermal treatment and the optimal experimental parameters are a temperature of 140 °C and a treatment time of 48 h. The formation of high‐quality MCM‐41 is based on the balance between the ordered assembly of the inorganic anionic species and cationic surfactant, in accordance with the electrostatic interactions and hydrogen bonds between PEG‐6000 and the inorganic species. Meanwhile, Pb(II) removal from aqueous solution has also been examined using MCM‐41 as an adsorbent. The results of adsorption showed that the as‐synthesized MCM‐41 demonstrated a high capacity of Pb2+.
Application of fractionated bleached pulp fibres on sodium alginate films
Authors: Khan Ruhul A. , Salem Hayder J. , Korehei Reza , Martinez D. Mark , Olson James A. 
Published: August 2016

AbstractBleached NBSK (Northern Bleached Softwood Kraft) pulp was fractionated using a pilot pressure screen. Then the fractionated fibres were characterized using a Fibre Quality Analyzer (FQA) and Scanning Electron Microscope (SEM). It was found that the mean fibre length and width significantly decreased after fractionation. Aspect ratio (length divided by width) of the fractionated fibres was lower than NBSK fibres. The SEM analysis indicated that the diameter of the NBSK fibres was in the range of 100 to 200 μm, while the fractionated fibre diameters were found to be 10 to 40 nm. The fibre length of the fractions varied from a few hundred nanometres to a few micrometres. The fractionated fibres were incorporated into sodium alginate‐based biodegradable films during solution casting. It was found that the fractionated fibres significantly improved the mechanical properties of the sodium alginate films.
Charge Spreading in Deep Eutectic Solvents
Authors: Zahn Stefan , Kirchner Barbara , Mollenhauer Doreen 
Published: August 2016

AbstractAb initio molecular dynamic simulations reveal significantly reduced ion charges in several choline‐based deep eutectic solvents, which are cheap and eco‐friendly alternatives to ionic liquids. Increasing hydrogen bond strength between the anion and the organic compound enhances charge spreading from the anion to the organic compound while the positive charge is stronger located at the cation. Nonetheless, the negative charge transferred from chloride to urea in choline chloride urea mixtures is negligible. Thus, it seems questionable if charge delocalization occurring through hydrogen bonding between the halide anion and the organic compound is responsible for the deep eutectic melting point.
Magnetically Assembled SERS Substrates Composed of Iron–Silver Nanoparticles Obtained by Laser Ablation in Liquid
Authors: Scaramuzza Stefano , Badocco Denis , Pastore Paolo , Coral Diego F. , Fernández van Raap Marcela B. , Amendola Vincenzo 
Published: August 2016

AbstractThe widespread application of surface‐enhanced Raman scattering (SERS) would benefit from simple and scalable self‐assembly procedures for the realization of plasmonic arrays with a high density of electromagnetic hot‐spots. To this aim, the exploitation of iron‐doped silver nanoparticles (NPs) synthesized by laser ablation of a bulk bimetallic iron–silver target immersed in ethanol is described. The use of laser ablation in liquid is key to achieving bimetallic NPs in one step with a clean surface available for functionalization with the desired thiolated molecules. These iron–silver NPs show SERS performances, a ready response to external magnetic fields and complete flexibility in surface coating. All these characteristics were used for the magnetic assembly of plasmonic arrays which served as SERS substrates for the identification of molecules of analytical interest. The magnetic assembly of NPs allowed a 28‐fold increase in the SERS signal of analytes compared to not‐assembled NPs. The versatility of substrate preparation and the SERS performances were investigated as a function of NPs surface coating among different thiolated ligands. These results show a simple procedure to obtain magnetically assembled regenerable plasmonic arrays for repeated SERS investigation of different samples, and it can be of inspiration for the realization of other self‐assembled and reconfigurable magnetic–plasmonic devices.
Computational Insight to Improve the Thermal Isomerisation Performance of Overcrowded Alkene‐Based Molecular Motors through Structural Redesign
Authors: Oruganti Baswanth , Wang Jun , Durbeej Bo 
Published: August 2016

AbstractSynthetic overcrowded alkene‐based molecular motors achieve 360° unidirectional rotary motion of one motor half (rotator) relative to the other (stator) through sequential photochemical and thermal isomerisation steps. In order to facilitate and expand the use of these motors for various applications, it is important to investigate ways to increase the rates and efficiencies of the reactions governing the rotary motion. Here, we use computational methods to explore whether the thermal isomerisation performance of some of the fastest available motors of this type can be further improved by reducing the sizes of the motor halves. Presenting three new redesigned motors that combine an indanylidene rotator with a cyclohexadiene, pyran or thiopyran stator, we first use multiconfigurational quantum chemical methods to verify that the photoisomerisations of these motors sustain unidirectional rotary motion. Then, by performing density functional calculations, we identify both stepwise and concerted mechanisms for the thermal isomerisations of the motors and show that the rate‐determining free‐energy barriers of these processes are up to 25 kJ mol−1 smaller than those of the original motors. Furthermore, the thermal isomerisations of the redesigned motors proceed in fewer steps. Altogether, the results suggest that the redesigned motors are useful templates for improving the thermal isomerisation performance of existing overcrowded alkene‐based motors.
The Dok‐3/Grb2 adaptor module promotes inducible association of the lipid phosphatase SHIP with the BCR in a coreceptor‐independent manner
Authors: Manno Birgit , Oellerich Thomas , Schnyder Tim , Corso Jasmin , Lösing Marion , Neumann Konstantin , Urlaub Henning , Batista Facundo D. , Engelke Michael , Wienands Jürgen 
Published: August 2016

The SH2 domain‐containing inositol 5'‐phosphatase (SHIP) plays a key role in preventing autoimmune phenomena by limiting antigen‐mediated B cell activation. SHIP function is thought to require the dual engagement of the BCR and negative regulatory coreceptors as only the latter appear capable of recruiting SHIP from the cytosol to the plasma membrane by the virtue of phosphorylated immunoreceptor tyrosine‐based inhibitory motifs. Here, we demonstrate a coreceptor‐independent membrane recruitment and function of SHIP in B cells. In the absence of coreceptor ligation, SHIP translocates to sites of BCR activation through a concerted action of the protein adaptor unit Dok‐3/Grb2 and phosphorylated BCR signaling components. Our data reveal auto‐inhibitory SHIP activation by the activated BCR and suggest an unexpected negative‐regulatory capacity of immunoreceptor tyrosine‐based activation motifs in Igα and Igβ.