bluuebunny/crossref_metadata_2025_split huggingface dataset:
Daphnane‐Type Diterpenoid Glucosides and Further Constituents of Euphorbia pilosa
Authors: Zhang Xu‐Dong , Ni Wei , Yan Huan , Li Gen‐Tao , Zhong Hui‐Min , Li Yan , Liu Hai‐Yang 
Published: May 2014

AbstractPhytochemical investigation of whole plants of Euphorbia pilosa led to the isolation and identification of two new daphnane‐diterpenoid glucosides, euphopilosides A and B (1 and 2, resp.), and a new ent‐abietane, euphopilolide (3), together with eight known compounds. Compounds 1 and 2 are the first daphnane‐type diterpenoid glycosides. Their structures were elucidated by a combination of 1D‐ and 2D‐NMR, and MS analyses, and acid hydrolysis. Compounds 1–9 were evaluated for their in vitro cytotoxicities against five human tumor cell lines, HL‐60, SMMC‐7721, A‐549, MCF‐7, and SW‐480. Compound 7 showed moderate inhibitory activity against all five cell lines.
Volatile‐Oils Composition, and Bioactivity of the Essential Oils of Plectranthus barbatus, P. neochilus, and P. ornatus Grown in Portugal
Authors: Mota Luísa , Figueiredo A. Cristina , Pedro Luís G. , Barroso José G. , Miguel M. Graça , Faleiro M. Leonor , Ascensão Lia 
Published: May 2014

AbstractVolatile‐oils chemical composition and bioactivity of the essentail oils from Plectranthus barbatus, P. neochilus, and P. ornatus (Lamiaceae) were assessed. Aerial parts from these three related Plectranthus species were collected from cultivated plants grown in Portugal, during vegetative and flowering phases. Volatiles, isolated by distillationextraction, were analyzed by GC and GC/MS. Monoterpene hydrocarbons (12–74%) and sesquiterpene hydrocarbons (4–45%) constituted the main fractions in all volatiles. α‐Pinene (3; 12–67%), oct‐1‐en‐3‐ol (6; traces–28%), β‐pinene (7; 0.1–22%), and β‐caryophyllene (50; 7–12%) dominated P. barbatus volatiles. P. neochilus major volatile components were α‐terpenyl acetate (41; traces–48%), α‐thujone (2; 2–28%), β‐caryophyllene (50; 2–28%), β‐pinene (7; 1–25%), and α‐pinene (3; 1–19%). Oct‐1‐en‐3‐ol (6; 13–31%), β‐pinene (7; 11–24%), α‐pinene (3; 11–19%), and β‐caryophyllene (50; traces–11%) were the main constituents from P. ornatus volatiles. These chemical compositions were rather different from those previously found for specimens harvested in Africa and Brazil. Moreover, the volatiles from the flowers are herewith reported for the first time. Essential oils, isolated by hydrodistillation from leaves and stems, showed a yellowish color and unpleasant odor, with yields ranging from 0.08% to 0.84% (v/dry weight). Antioxidant and antimicrobial activities of the essential oils were evaluated by DPPH. and TBARS assays, and agar disc‐diffusion method, respectively. Results showed low or moderate antioxidant capacity and significant antimicrobial activity against Gram‐positive bacteria.
Bioactive Tyrosine‐Derived Cytochalasins from Fungus Eutypella sp. D‐1
Authors: Liu Jing‐Tang , Hu Bo , Gao Yun , Zhang Jian‐Peng , Jiao Bing‐Hua , Lu Xiao‐Ling , Liu Xiao‐Yu 
Published: May 2014

AbstractThree new cytochalasins Z24, Z25, Z26 (1–3, resp.) and one known compound, scoparasin B (4), were isolated from the fungus Eutypella sp. D‐1 isolated from the soil of high latitude of the Arctic. The structures of 1–3 were elucidated from spectroscopic data (NMR, MS). These compounds were evaluated for cytotoxic activities against several human tumor cell lines. Among them, compound 1 exhibited moderate cytotoxicity toward human breast cancer MCF‐7 cell line with IC50 of 9.33 μM.
Chemical Composition and Antimicrobial Activity of the Essential Oil of Juniperus excelsa M.Bieb. Growing Wild in Lebanon
Authors: Khoury Madona , El Beyrouthy Marc , Ouaini Naïm , Iriti Marcello , Eparvier Véronique , Stien Didier 
Published: May 2014

AbstractThe essential oils (EOs) isolated from the leaves and twigs of Juniperus excelsa M.Bieb. growing wild in Lebanon were characterized, and their antimicrobial activity and antiradical capacity were evaluated. The EOs were obtained by hydrodistillation using a Clevenger‐type apparatus and characterized by GC and GC/MS analyses. The antimicrobial activity was evaluated by determining minimal inhibitory concentrations (MICs) against a Gram‐positive and a Gram‐negative bacterium, a yeast, and a dermatophyte with the broth microdilution technique.A total of 28 constituents was identified and accounted for 90.1 and 95.6% of the twig and leaf EO composition, respectively. Both EOs were essentially composed of monoterpene hydrocarbons (46.7 and 59.6% for twig and leaf EOs, resp.) and sesquiterpenes (39.4 and 32.1%, resp.). The main components were α‐pinene, α‐cedrol, and δ‐car‐3‐ene.The J. excelsa EOs did not show any antiradical potential, but revealed interesting in vitro antimicrobial activities against Staphylococcus aureus and Trichophyton rubrum (MICs of 64 and 128 μg/ml, resp.). The three major compounds were tested separately and in combination according to their respective amounts in the oil. δ‐Car‐3‐ene was the most active component and is undoubtedly one of the constituents driving the antifungal activity of J. excelsa essential oil, even though synergies are probably involved.
Designed Di‐Heme Binding Helical Transmembrane Protein
Authors: Mahajan Mukesh , Bhattacharjya Surajit 
Published: May 2014

AbstractDe novo designing of functional membrane proteins is fundamental in terms of understanding the structure, folding, and stability of membrane proteins. In this work, we report the design and characterization of a transmembrane protein, termed HETPRO (HEme‐binding Transmembrane PROtein), that binds two molecules of heme in a membrane and catalyzes oxidation/reduction reactions. The primary structure of HETPRO has been optimized in a guided fashion, from an antimicrobial peptide, for transmembrane orientation, defined 3D structure, and functions. HETPRO assembles into a tetrameric form, from an apo dimeric helical structure, in complex with cofactor in detergent micelles. The NMR structure of the apo HETPRO in micelles reveals an antiparallel helical dimer that inserts into the nonpolar core of detergent micelles. The well‐defined structure of HETPRO and its ability to bind to heme moieties could be utilized to develop a functional membrane protein mimic for electron transport and photosystems.
Prognostic implications of severe coronary calcification in patients undergoing coronary artery bypass surgery: An analysis of the SYNTAX Study
Authors: Bourantas Christos V. , Zhang Yao‐Jun , Garg Scot , Mack Michael , Dawkins Keith D. , Kappetein Arie Pieter , Mohr Friedrich W. , Colombo Antonio , Holmes David R. , Ståhle Elisabeth , Feldman Ted , Morice Marie‐Claude , de Vries Ton , Morel Marie‐Angèle , Serruys Patrick W. 
Published: May 2014

ObjectivesTo investigate the prognostic implications of the presence of severe lesion calcification in patients undergoing coronary artery bypass graft (CABG) operation.BackgroundThere is robust evidence that lesion calcification is a predictor of worse prognosis in patients undergoing percutaneous coronary intervention; however, there is limited data about the prognostic implication of lesion calcium in patients treated with CABG.MethodsWe retrospectively analyzed data from 1,545 patients who underwent CABG and were recruited in the SYNTAX study and CABG registry. Two experts reviewed the angiographic data and classified patients in two groups: those with severely calcified coronary arteries and those without severe lesion calcification. Clinical outcomes at 5‐year follow‐up were collected and compared in the two groups.ResultsOne out of three patients exhibited severe lesion calcification (n = 588). Patients with calcified coronaries had an increased mortality at 5‐year follow‐up (17.1% vs. 9.9%, P < 0.001) and a higher event rate of death‐myocardial infarction (MI) compared with those without (19.4% vs. 13.2%, P = 0.003), but there was no statistical significant difference between the two groups for major adverse cardiovascular events (MACE, 26.8% vs. 21.8%, P = 0.057). In multivariate Cox regression analysis severe lesion calcification was an independent predictor of an increased all‐cause mortality (hazard ratio: 1.39, 95% confidence interval: 1.02–1.89; P = 0.037) but it was not an independent predictor of the combined end‐points death‐MI or MACE.ConclusionsSevere lesion calcification is associated with an increased mortality in patients undergoing CABG, but it is not an independent predictor of death‐MI or MACE. This paradox can be attributed to the fact that CABG allows perfusion of the healthy coronaries bypassing the diseased arteries and thus it minimizes the risk of coronary events due to progressive atherosclerosis. © 2014 Wiley Periodicals, Inc.
Dynamic Behavior of Supramolecular Comb Polymers Consisting of Poly(2‐Vinyl Pyridine) and Palladium‐Pincer Surfactants in the Solid State
Authors: Davidi Inbal , Hermida‐Merino Daniel , Keinan‐Adamsky Keren , Portale Giuseppe , Goobes Gil , Shenhar Roy 
Published: May 2014

AbstractWhen poly(2‐vinyl pyridine) is combined with Pd‐pincer‐based organometallic surfactants, a mesomorphic structure forms due to weak stacking interactions between the pyridine units and the Pd‐pincer headgroups. The weak binding between the surfactant and the polymer competes with the tendency of the aliphatic tails of the surfactant to crystallize. Here, we demonstrate that over extended periods of incubation, the crystallization tendency of the surfactant tails causes the surfactant molecules to detach from the polymer and gives rise to additional packing modes of the alkyl tails featuring higher crystalline order. The dynamic behavior of these aged structures was investigated by variable‐temperature small‐angle X‐ray scattering (SAXS) and solid‐state 13C NMR, and revealed the influence of thermal changes on the molecular level, and how these changes propagate to the mesoscale structure.
A Novel Bismuth‐Based Metal–Organic Framework for High Volumetric Methane and Carbon Dioxide Adsorption
Authors: Savage Mathew , Yang Sihai , Suyetin Mikhail , Bichoutskaia Elena , Lewis William , Blake Alexander J. , Barnett Sarah A. , Schröder Martin 
Published: May 2014

AbstractSolvothermal reaction of H4L (L=biphenyl‐3,3′,5,5′‐tetracarboxylate) and Bi(NO3)3⋅(H2O)5 in a mixture of DMF/MeCN/H2O in the presence of piperazine and nitric acid at 100 °C for 10 h affords the solvated metal–organic polymer [Bi2(L)1.5(H2O)2]⋅(DMF)3.5⋅(H2O)3 (NOTT‐220‐solv). A single crystal X‐ray structure determination confirms that it crystallises in space group P2/c and has a neutral and non‐interpenetrated structure comprising binuclear {Bi2} centres bridged by tetracarboxylate ligands. NOTT‐220‐solv shows a 3,6‐connected network having a framework topology with a {4⋅62}2{42⋅65⋅88}{62⋅8} point symbol. The desolvated material NOTT‐220a shows exceptionally high adsorption uptakes for CH4 and CO2 on a volumetric basis at moderate pressures and temperatures with a CO2 uptake of 553 g L−1 (20 bar, 293 K) with a saturation uptake of 688 g L−1 (1 bar, 195 K). The corresponding CH4 uptake was measured as 165 V(STP)/V (20 bar, 293 K) and 189 V(STP/V) (35 bar, 293 K) with a maximum CH4 uptake for NOTT‐220a recorded at 20 bar and 195 K to be 287 V(STP)/V, while H2 uptake of NOTT‐220a at 20 bar, 77 K is 42 g L−1. These gas uptakes have been modelled by grand canonical Monte Carlo (GCMC) and density functional theory (DFT) calculations, which confirm the experimental data and give insights into the nature of the binding sites of CH4 and CO2 in this porous hybrid material.
Quantum Mechanical Calculations Unveil the Structure and Properties of the Absorbing and Emitting Excited Electronic States of Guanine Quadruplex
Authors: Improta Roberto 
Published: May 2014

AbstractHerein, a full quantum mechanical study, in solution, of several models of guanine‐quadruplex helices, both parallel and antiparallel, containing up to eight guanine residues, in their electronic excited state is reported. By exploiting TD‐DFT calculations and including solvent effects by the polarizable continuum model, we provide the first atomistic description of the processes triggered by the absorption of UV light, reproducing and assigning the experimental optical and electronic circular dichroism spectra. The absorbing excited states are delocalized over multiple bases, whereas emission involves a stacked guanine dimer or a monomer. Several states, with a varying degree of localization and charge‐transfer character, rule the photoexcited dynamics, which are deeply affected by the quadruplex topology. The lowest excited‐state minimum for parallel quadruplex is an asymmetric excimer involving two stacked guanines, with a small charge transfer character, whereas for the anti‐parallel structure, with the same topology of the thrombin binding aptamer, it is a fully symmetric excimer, characterized by a strong decrease of the stacking distance. A monomer‐like decay path is the most relevant nonradiative decay pathway. Insights on the effect of the ions (K+ or Na+) on the excited state decay are also provided.
Synthesis and Reactivity of New Functionalized Perfluoroalkylfluorophosphates
Authors: Allefeld Nadine , Neumann Beate , Stammler Hans‐Georg , Röschenthaler Gerd‐Volker , Ignat'ev Nikolai , Hoge Berthold 
Published: May 2014

AbstractA new efficient synthesis of functionalized perfluoroalkyl fluorophosphates by oxidative addition of Me2NCH2F to the electron‐deficient phosphanes (C2F5)nPF3−n (n=0–3) is reported. The initially formed zwitterionic, hexacoordinated phosphates [(C2F5)nF5−nP(CH2NMe2−CH2NMe2)] are converted into the corresponding phosphonium salts [(Me3PCH2NMe2]+[(C2F5)nF5−nP(CH2NMe2)]− by treatment with PMe3. In addition [(C2F5)3F2P(CH2NMe2CH2NMe2)] can undergo a 1,3‐methyl shift from the internal to the terminal nitrogen—a structural characterization was achieved from the CF3 analogue. Reaction of [(C2F5)3F2P(CH2NMeCH2NMe3)] and PMe3 gave rise to the formation of the zwitterionic phosphonium phosphate [(C2F5)3F2P(CH2NMeCH2PMe3)], which was fully characterized by X‐ray diffraction analysis. Moreover, an efficient one‐pot synthesis of Cs+[(C2F5)3F2P(CH2NMe2)]− was pursued. This salt turned out to be a useful nucleophile in several alkylation reactions.
Donor–Acceptor Adducts of a 1,3‐Disila‐2‐oxyallyl Zwitterion
Authors: Cowley Michael J. , Huch Volker , Scheschkewitz David 
Published: May 2014

AbstractIn the presence of a Lewis acid or base, cyclotrisilene cSi3Tip4 (Tip=2,4,6‐triisopropylphenyl) reacts with CO to form stable adducts of a 1,3‐disila‐2‐oxyallyl zwitterion. Coordination of an N‐heterocyclic carbene (NHC) to one silicon center results in a localized SiC bond, whereas B(C6F5)3 bonds to the carbonyl moiety leading to the delocalization of the positive charge over the oxyallyl moiety. Computational analysis of the electronic structure of the Lewis acid adduct reveals a considerable interaction between the two silicon atoms in 1,3‐position and thus aromaticity akin to the homocyclopropenium cation.
1,2‐N‐Migration in a Gold‐Catalysed Synthesis of Functionalised Indenes by the 1,1‐Carboalkoxylation of Ynamides
Authors: Adcock Holly V. , Langer Thomas , Davies Paul W. 
Published: May 2014

AbstractUnique α‐hemiaminal ether gold carbene intermediates were accessed by a gold‐catalysed 1,1‐carboalkoxylation strategy and evolved through a highly selective 1,2‐N‐migration. This skeletal rearrangement gave functionalised indenes, and isotopic labelling confirmed the rare CN bond cleavage of the ynamide moiety. The effect of substituents on the migration has been explored, and a model is proposed to rationalise the observed selectivity.
3‐Aminoazetidin‐2‐one Derivatives as N‐Acylethanolamine Acid Amidase (NAAA) Inhibitors Suitable for Systemic Administration
Authors: Fiasella Annalisa , Nuzzi Andrea , Summa Maria , Armirotti Andrea , Tarozzo Glauco , Tarzia Giorgio , Mor Marco , Bertozzi Fabio , Bandiera Tiziano , Piomelli Daniele 
Published: May 2014

AbstractN‐Acylethanolamine acid amidase (NAAA) is a cysteine hydrolase that catalyzes the hydrolysis of endogenous lipid mediators such as palmitoylethanolamide (PEA). PEA has been shown to exert anti‐inflammatory and antinociceptive effects in animals by engaging peroxisome proliferator‐activated receptor α (PPAR‐α). Thus, preventing PEA degradation by inhibiting NAAA may provide a novel approach for the treatment of pain and inflammatory states. Recently, 3‐aminooxetan‐2‐one compounds were identified as a class of highly potent NAAA inhibitors. The utility of these compounds is limited, however, by their low chemical and plasma stabilities. In the present study, we synthesized and tested a series of N‐(2‐oxoazetidin‐3‐yl)amides as a novel class of NAAA inhibitors with good potency and improved physicochemical properties, suitable for systemic administration. Moreover, we elucidated the main structural features of 3‐aminoazetidin‐2‐one derivatives that are critical for NAAA inhibition.
Fabrication of Carbon‐Felt‐Based Multi‐Enzyme Immobilized Anodes to Oxidize Sucrose for Biofuel Cells
Authors: Handa Yutaka , Yamagiwa Kiyofumi , Ikeda Yutaro , Yanagisawa Yuichi , Watanabe Shinya , Yabuuchi Naoaki , Komaba Shinichi 
Published: May 2014

AbstractA carbon‐felt‐based multi‐enzyme immobilized bioanode for biofuel cells has been successfully developed. The combination of four enzymes, namely, invertase, mutarotase, glucose oxidase, and fructose dehydrogenase, makes it possible to use sucrose—a disaccharide—as fuel for the bioanode. The new electrode exhibits a high oxidation current density of about 12 mA cm−2 (0.25 V vs. Ag/AgCl) in a McIlvaine buffer solution containing sucrose at pH 6.0 in the half‐cell configuration. A sucrose/O2 biofuel cell composed of the bioanode and an opposite biocathode, including bilirubin oxidase as the enzymatic electrocatalyst, was fabricated, and the new device demonstrated a maximum power density of 2.90 mW cm−2 with an open‐circuit voltage of 0.69 V in the McIlvaine buffer solution. The biofuel cell fabricated using our multi‐enzyme anode operates in commercially available beverages that contain only sugar, even without glucose.
Enhanced Wave‐Absorption Properties of Nanocomposites Based on the Synthesized Bi2S3 Nanorods and Polyvinylidene Fluoride
Authors: Luo Xin , Wang Guang‐Sheng , Guo Hao‐Yue , Zhang Xiao‐Juan , Cao Wen‐Qiang , Wei Yun‐Zhao , Guo Lin , Cao Mao‐Sheng 
Published: May 2014

AbstractIn this study, Bi2S3 nanorods were synthesized on a large scale through a simple hydrothermal method at low temperature. To investigate the wave‐absorption properties of Bi2S3 nanorods, the homogeneous nanocomposites consisting of the nanorods and paraffin or polyvinylidene fluoride (PVDF) matrix were fabricated and characterized. The results indicated that the introduction of Bi2S3 nanorods to PVDF significantly enhanced the wave‐absorption properties of the absorber. The loss mechanism of Bi2S3/PVDF nanocomposites with different loadings was discussed and some theories were also employed to explain the mechanism of the enhancement based on the experimental results.
Anti‐Inflammatory Activities of Melatonin Derivatives in Lipopolysaccharide‐Stimulated RAW 264.7 Cells and Antinociceptive Effects in Mice
Authors: Phiphatwatcharaded Chawapon , Topark‐Ngarm Acharawan , Puthongking Ploenthip , Mahakunakorn Pramote 
Published: May 2014

Abstract

Preclinical Research

This study describes the anti‐inflammatory activities of two semisynthesized melatonin (MT) derivatives, benzoyl‐melatonin (BMT) and acetyl‐melatonin (AMT), on the production of pro‐inflammatory mediators in lipopolysaccharide (LPS)‐stimulated macrophage cells (RAW 264.7) and their antinociceptive effects in mice. The MT derivatives inhibited production of nitric oxide NO and prostaglandin E2 in LPS‐stimulated RAW264.7 cells in a dose‐dependent manner with IC50 values lower than those of MT. BMT produced increased tail flick latency time, decreased number of writhes, and reduced nociceptive response in mice when compared with AMT and MT. BMT and AMT had enhanced anti‐inflammatory effects in LPS‐stimulated RAW264.7 compared with MT. However, in mouse studies BMT exhibited the highest potency as an anti‐inflammatory agent and was longer‐acting as an antinociceptive compound compared with AMT or MT, suggesting that BMT has potential as an anti‐inflammatory and analgesic compound.
High‐resolution mass spectrometric metabolite profiling of a novel synthetic designer drug, N‐(adamantan‐1‐yl)‐1‐(5‐fluoropentyl)‐1H‐indole‐3‐carboxamide (STS‐135), using cryopreserved human hepatocytes and assessment of metabolic stability with human liver microsomes
Authors: Gandhi Adarsh S. , Wohlfarth Ariane , Zhu Mingshe , Pang Shaokun , Castaneto Marisol , Scheidweiler Karl B. , Huestis Marilyn A. 
Published: May 2014

N‐(Adamantan‐1‐yl)‐1‐(5‐fluoropentyl)‐1H‐indole‐3‐carboxamide (STS‐135) is a new synthetic cannabinoid in herbal incense products discussed on Internet drug user forums and identified in police seizures. To date, there are no STS‐135 clinical or in vitro studies identifying STS‐135 metabolites. However, characterizing STS‐135 metabolism is critical because synthetic cannabinoid metabolites can possess pharmacological activity and parent compounds are rarely detectable in urine.To characterize the metabolite profile, human hepatocytes were incubated with 10 µmol/L STS‐135 for up to 3 h. High‐resolution mass spectrometry with software‐assisted data mining identified 29 STS‐135 metabolites. Less than 25% of STS‐135 parent compound remained after 3 h incubation. Primary metabolites were generated by mono‐, di‐ or trihydroxylation with and without ketone formation, dealkylation, and oxidative defluorination of N‐fluoropentyl side chain or possible oxidation to carboxylic acid, some of them further glucuronidated. Hydroxylations occurred mainly on the aliphatic adamantane ring and less commonly on the N‐pentyl side chain. At 1 h, phase I metabolites predominated, while at 3 h, phase II metabolites were present in higher amounts. The major metabolites were monohydroxy STS‐135 (M25) and dihydroxy STS‐135 (M21), both hydroxylated on the adamantane system. Moreover, metabolic stability of STS‐135 (1 µmol/L) was assessed in human liver microsomes experiments. The in vitro half‐life of STS‐135 was 3.1 ± 0.2 min and intrinsic clearance (CLint) was 208.8 mL · min−1 · kg−1.This is the first report characterizing STS‐135 hepatic metabolic pathways. These data provide potential urinary targets to document STS‐135 intake in clinical and forensic settings and potential candidates for pharmacological testing. Copyright © 2014 John Wiley & Sons, Ltd.