bluuebunny/crossref_metadata_2025 huggingface dataset:
A longitudinal study of hair cortisol concentrations in Macaca nemestrina mothers and infants
Authors: Grant Kimberly S. , Worlein Julie M. , Meyer Jerrold S. , Novak Melinda A. , Kroeker Rose , Rosenberg Kendra , Kenney Caroline , Burbacher Thomas M.
Published: September 2016

Cortisol is a well‐known glucocorticoid that can be used as a biomarker of hypothalamic‐pituitary‐adrenocortical activity. To explore basal cortisol physiology during pregnancy and infancy in Macaca nemestrina monkeys, hair was collected from a convenience sample of 22 healthy mother–infant dyads. Adult females were housed in pairs as part of a small breeding colony at the Washington National Primate Research Center and infants were reared in a specialized nursery. Maternal samples were collected from females during a pregnancy‐detection ultrasound and immediately following labor and delivery. Infant samples were collected at birth, 20 days, 4, 6, 8, and 10 months of age. Hair cortisol concentrations (HCCs) were determined using an enzyme immunoassay in washed and ground hair samples. Like human mothers, macaque HCCs rose during pregnancy (paired t = 5.8, df = 16, P < 0.001). Maternal HCCs at pregnancy‐detection (114.2 ± 12.07 picogram/milligram [pg/mg]) were highly predictive of maternal HCCs at delivery (144.8 ± 13.60 pg/mg), suggesting a trait‐like quality (r = 0.90, P < 0.001). When maternal HCCs were viewed on a continuum, the absolute rise in cortisol over the course of pregnancy was significantly related to newborn HCCs (r = 0.55, P = 0.02). Infant birth HCCs (1,027.43 ± 97.95 pg/mg) were seven times higher than maternal HCCs at delivery (paired t = 19.1, df = 16, P < 0.001). Higher birth HCCs were strongly associated with larger decreases in infant hair cortisol until 6 months of postnatal age when infant HCCs converged on values indistinguishable from adults. Overall, study results demonstrate a marked degree of fetal cortisol exposure during the latter part of gestation and suggest that the rise in maternal cortisol over pregnancy may play an influential role on HCCs in the newborn.
Concise Total Synthesis of Nannocystin A
Authors: Liao Linping , Zhou Jingjing , Xu Zhengshuang , Ye Tao
Published: September 2016

Nannocystin A, a structurally unique 21‐membered macrocyclic depsipeptide with low nanomolar inhibitory activity against elongation factor 1A, was synthesized according to a strategy involving the vinylogous Mukaiyama aldol reaction, Sharpless epoxidation, olefin metathesis, the Mitsunobu reaction, and a palladium‐catalyzed intramolecular Suzuki coupling of a highly complex cyclization substrate. The overall synthesis is efficient and paves the way for preparation of analogues for drug development efforts.
Block Copolymer Brushes for Completely Decoupled Control of Determinants of Cell–Surface Interactions
Authors: Lilge Inga , Schönherr Holger
Published: September 2016

The known determinants for cell–surface interactions, comprising biochemical cues, patterns, passivating functionality, and control of tether mechanical properties, are fully decoupled in tailored block copolymer brushes synthesized by surface‐initiated atom transfer radical polymerization. Exploiting sequential polymerization of a passivating underlying polyacrylamide (PAAm) block with defined cross‐linking followed by a second poly(acrylic acid) block, which can be conjugated with a selective adhesion peptide, hierarchically structured brushes that can be micro‐patterned by soft lithography were obtained. The interaction of NIH 3T3 fibroblasts and PaTu 8988t pancreatic tumor cells with brushes that differed only in the stiffness of the hidden PAAm block or only in the peptide ligand, while keeping all other parameters constant, revealing profound differences in cell adhesion and morphology. In particular, cells could only attach well to stiff RGD presenting brushes.
Biological evaluation of organometallic palladium(II) complexes containing 4‐hydroxybenzoic acid (3‐ethoxy‐2‐hydroxybenzylidene)hydrazide: Synthesis, structure, DNA/protein binding, antioxidant activity and cytotoxicity
Authors: Ayyannan Ganesan , Veerasamy Perumal , Mohanraj Maruthachalam , Raja Gunasekaran , Manimaran Arumugam , Velusamy Marappan , Bhuvanesh Nanjan , Nandhakumar Raju , Jayabalakrishnan Chinnasamy
Published: September 2016

New palladium(II) complexes, [Pd(PPh3)L] (2) and [Pd(AsPh3)L] (3), were synthesized using 4‐hydroxybenzoic acid (3‐ethoxy‐2‐hydroxybenzylidene)hydrazide (1) ligand (H2L), and characterized using various physicochemical techniques. The molecular structures of 2 and 3 were determined using single‐crystal X‐ray diffraction, which reveals a square planar geometry around the palladium(II) metal ion. In vitro DNA binding studies were conducted using UV–visible absorption spectroscopy, emission spectroscopy, cyclic voltammetry and viscosity measurements, which suggest that the metal complexes act as efficient DNA binders. The interaction of ligand H2L and complexes 2 and 3 with bovine serum albumin (BSA) was investigated using UV–visible and fluorescence spectroscopies. Absorption and emission spectral studies indicate that complexes 2 and 3 interact with BSA protein more strongly than the parent ligand. The free radical scavenging potential of all the synthesised compounds (1–3) was also investigated under in vitro conditions. In addition, the in vitro cytotoxicity of the complexes to tumour cells lines (HeLa and MCF‐7) was examined using the MTT assay method.
Synthesis, catalytic and biological activities and computational study of Fe(III) solvent‐ligated complexes having B(Ph)4 as counter anion
Authors: Hijazi Ahmed K. , Taha Ziyad A. , Ajlouni Abdulaziz M. , Al‐Momani Waleed M. , Ababneh Taher S. , Alshare Heba M. , Kuehn Fritz E.
Published: September 2016

Fe(III) complexes of general formulae [FeIII(CH3CN)6][B(Ph)4]3 (1) and [FeIII(C2H5CN)6][B(Ph)4]3 (2) were synthesized by a direct reaction of FeCl3 and Ag(B(Ph)4) in acetonitrile and propionitrile, respectively. The complexes were characterized in the solid state and in solution. The complexes were used as catalysts for the oxidation of aniline and its derivatives. Complex 1 has better activity than complex 2, with product yield reaching 60%. The Fe(III) complexes exhibit good antibacterial and antifungal activities. The molecular geometries of the prepared iron(III) complexes were examined using density functional theory calculations at the B3LYP/6‐31G(d) level of theory and the results obtained are in good agreement with experimental data.
Energy transfer rate and electron–phonon coupling properties in Eu3+‐doped nanophosphors
Authors: Ren Y. D. , Liu Y. H. , Tan S. M. , Cui H. Y. , Wang Y. L. , Li X. M. , Yang R. , Wei X. , Zhang H. W. , Sun Y. D.
Published: September 2016

A series of controllable emissions SrWO4:Eu3+ and charge‐compensated SrWO4:
(m = 0.01 or 0.20) phosphors was successfully prepared via a simple co‐precipitation method. The energy transfer mechanism was studied based on the Huang's theory. A low magnitude of Huang‐Rhys factor (10−2) was calculated using phonon sideband spectra. The Judd–Ofelt parameters Ωλ (λ = 2, 4 and 6) of Eu3+‐activated SrWO4 doped with charge compensation were obtained. The calculated Commission Internationale de l'Eclairage chromaticity coordinates were found to be about (0.67, 0.33) for SrWO4:
and charge‐compensated SrWO4:
phosphors, which coincided with the National Television Standard Committee system standard values for red. A white light emission was obtained under 362 nm excitation. The correlated color temperature was computed by a simple equation to characterize light sources. Thus, warm white light‐emitting diodes with higher Ra can be constructed by combining as‐prepared high efficiency, low correlated color temperature and high color purity phosphor.
White‐ and blue‐light‐emitting dysprosium(III) and terbium(III)‐doped gadolinium titanate phosphors
Authors: Antić Ž. , Kuzman S. , Đorđević V. , Dramićanin M. D. , Thundat T.
Published: September 2016

Here we report the synthesis and structural, morphological, and photoluminescence analysis of white‐ and blue‐light‐emitting Dy3+‐ and Tm3+‐doped Gd2Ti2O7 nanophosphors. Single‐phase cubic Gd2Ti2O7 nanopowders consist of compact, dense aggregates of nanoparticles with an average size of ~25 nm for Dy3+‐doped and ~50 nm for Tm3+‐doped samples. The photoluminescence results indicated that ultraviolet (UV) light excitation of the Dy3+‐doped sample resulted in direct generation of white light, while a dominant yellow emission was obtained under blue‐light excitation. Intense blue light was obtained for Tm3+‐doped Gd2Ti2O7 under UV excitation suggesting that this material could be used as a blue phosphor.
Application of a mechanistic model as a tool for on‐line monitoring of pilot scale filamentous fungal fermentation processes—The importance of evaporation effects
Authors: Mears Lisa , Stocks Stuart M. , Albaek Mads O. , Sin Gürkan , Gernaey Krist V.
Published: September 2016

A mechanistic model‐based soft sensor is developed and validated for 550L filamentous fungus fermentations operated at Novozymes A/S. The soft sensor is comprised of a parameter estimation block based on a stoichiometric balance, coupled to a dynamic process model. The on‐line parameter estimation block models the changing rates of formation of product, biomass, and water, and the rate of consumption of feed using standard, available on‐line measurements. This parameter estimation block, is coupled to a mechanistic process model, which solves the current states of biomass, product, substrate, dissolved oxygen and mass, as well as other process parameters including kLa, viscosity and partial pressure of CO2. State estimation at this scale requires a robust mass model including evaporation, which is a factor not often considered at smaller scales of operation. The model is developed using a historical data set of 11 batches from the fermentation pilot plant (550L) at Novozymes A/S. The model is then implemented on‐line in 550L fermentation processes operated at Novozymes A/S in order to validate the state estimator model on 14 new batches utilizing a new strain. The product concentration in the validation batches was predicted with an average root mean sum of squared error (RMSSE) of 16.6%. In addition, calculation of the Janus coefficient for the validation batches shows a suitably calibrated model. The robustness of the model prediction is assessed with respect to the accuracy of the input data. Parameter estimation uncertainty is also carried out. The application of this on‐line state estimator allows for on‐line monitoring of pilot scale batches, including real‐time estimates of multiple parameters which are not able to be monitored on‐line. With successful application of a soft sensor at this scale, this allows for improved process monitoring, as well as opening up further possibilities for on‐line control algorithms, utilizing these on‐line model outputs. Biotechnol. Bioeng. 2017;114: 589–599. © 2016 Wiley Periodicals, Inc.
Exploring the Potent Inhibition of CTP Synthase by Gemcitabine‐5′‐Triphosphate
Authors: McCluskey Gregory D. , Mohamady Samy , Taylor Scott D. , Bearne Stephen L.
Published: September 2016

CTP synthase (CTPS) catalyzes the conversion of UTP to CTP and is a target for the development of antiviral, anticancer, antiprotozoal, and immunosuppressive agents. Exposure of cell lines to the antineoplastic cytidine analogue gemcitabine causes depletion of intracellular CTP levels, but the direct inhibition of CTPS by its metabolite gemcitabine‐5′‐triphosphate (dF‐dCTP) has not been demonstrated. We show that dF‐dCTP is a potent competitive inhibitor of Escherichia coli CTPS with respect to UTP [Ki=(3.0±0.1) μm], and that its binding affinity exceeds that of CTP ≈75‐fold. Site‐directed mutagenesis studies indicated that Glu149 is an important binding determinant for both CTP and dF‐dCTP. Comparison of the binding affinities of the 5′‐triphosphates of 2′‐fluoro‐2′‐deoxycytidine and 2′‐fluoro‐2′‐deoxyarabinocytidine revealed that the 2′‐F‐arabino group contributes markedly to the strong binding of dF‐dCTP. Geminal 2′‐F substitution on UTP (dF‐dUTP) did not result in an increase in binding affinity with CTPS. Remarkably, CTPS catalyzed the conversion of dF‐dUTP into dF‐dCTP, thus suggesting that dF‐dCTP might be regenerated in vivo from its catabolite dF‐dUTP.
Infective endocarditis after device closure of atrial septal defects: Case report and review of the literature
Authors: Amedro Pascal , Soulatges Camille , Fraisse Alain
Published: September 2016

We report a case of late infective endocarditis in an 8‐year‐old boy 3 years after transcatheter closure of an atrial septal defect with the Amplatzer Atrial Septal Occluder Device. Echocardiography showed a very thick pannus lining the left atrial disc of the prosthesis, with some mobile elements. MRI showed several cerebral microemboli. The patient had dental caries and blood cultures found Staphylococcus aureus. Patient was treated with gentamicin and oxacillin before surgical removal of the prosthesis. Twenty‐one cases of infective endocarditis after atrial defect device closure have been reported in the literature (13 ostium secundum ASD and 8 patent foramen ovale). Seven pediatric cases were reported. S. aureus was the most frequent bacterium. Antibiotics were administered in all cases and most patients (n = 18) underwent surgical removal of the device. Incomplete endothelialization of the prosthesis was a suggested mechanism. Two patients died after surgery. © 2016 Wiley Periodicals, Inc.
Mechanism of the Palladium‐Catalyzed Synthesis of Münchnones: The Role of Ligands in N‐Acyl Iminium Salt Carbonylation
Authors: Tjutrins Jevgenijs , Dhawan Rajiv , Lu Yingdong , Arndtsen Bruce A.
Published: September 2016

The palladium‐catalyzed carbonylative coupling of imines, acid chlorides, and dipolarophiles can provide efficient routes to prepare nitrogen‐containing heterocycles. One challenge in developing this reaction, and in the creation of more active catalyst systems, is the lack of data on how this complex transformation proceeds. To address this, we report here the results of our mechanistic studies on this system, and in particular the formation of mesoionic münchnones. This includes the synthesis of key catalytic intermediates, model reactions, and kinetic studies that support the role of these compounds in catalysis. Together, these studies provide a clear picture of the impact of catalyst structure, ligands, and palladium nanoparticles on facilitating the carbonylation of in situ generated iminium salts, and suggest an avenue for the creation of more active catalyst systems.
ChemInform Abstract: Na2ZnGe2S6: A New Infrared Nonlinear Optical Material with Good Balance Between Large Second‐Harmonic Generation Response and High Laser Damage Threshold.
Authors: Li Guangmao , Wu Kui , Liu Qiong , Yang Zhihua , Pan Shilie
Published: September 2016

In the light of improving the balance between laser damage threshold (LDT) and the IR nonlinear optical (NLO) coefficient, single crystals of Na2ZnGe2S6 are prepared by solid state reaction of stoichiometric amounts of the elements (graphite crucible in evacuated silica tubes, 700 °C, 100 h; cooling to 200 °C at a rate of 5 K/h).
ChemInform Abstract: Single Crystal Structure and SHG of Defect Pyrochlores CsBVMoO6 (BV: Nb,Ta).
Authors: Fukina D. G. , Suleimanov E. V. , Yavetskiy R. P. , Fukin G. K. , Boryakov A. V. , Borisov E. N. , Borisov E. V. , Surodin S. I. , Saharov N. V.
Published: September 2016

Single crystals (50 μm) of CsNbMoO6 (I) and CsTaMoO6 (II) are grown by spontaneous crystallization from melts of CsNO3, Nb2O5 (Ta2O5) and MoO3 in the molar ratio of 3:0.2:4, resp.
ChemInform Abstract: The First Demonstration of the Gyroid in a Polyoxometalate‐Based Open Framework with High Proton Conductivity.
Authors: Gao Qiang , Wang Xiu‐Li , Xu Jian , Bu Xian‐He
Published: September 2016

In light of the fabrication of extended open frameworks with crystalline ordering following peculiar mathematical geometries (e.g. Moebius band, Klein bottle, periodic minimal surfaces, etc.), a polyoxometalate‐based open framework (POM‐OF) is discovered that lies on the gyroid (G)‐minimal surface and is constructed by a rare pair of chiral POM enantiomers and Zn ions.
ChemInform Abstract: Understanding the Formation of Salt‐Inclusion Phases: An Enhanced Flux Growth Method for the Targeted Synthesis of Salt‐Inclusion Cesium Halide Uranyl Silicates.
Authors: Morrison Gregory , Smith Mark D. , zur Loye Hans‐Conrad
Published: September 2016

Single crystals of [Cs3F][(UO2)(Si4O10)] (I), [Cs2Cs5F] [(UO2)2(Si6O17)] (II), [Cs9Cs6Cl] [(UO2)7(Si6O17)2 (Si4O12)] (III), and [Cs2Cs5F] [(UO2)3(Si2O7)2] (IV) are grown using an enhanced flux growth involving mixtures of UF4 or UO2 and SiO2 covered with a of 9:11 molar mixture of CsF and CsCl (Ag tubes, 800 °C, 12 h).
ChemInform Abstract: Synthesis and Characterization of New Fluoride‐Containing Manganese Vanadates A2Mn2V2O7F2 (A: Rb, Cs) and Mn2VO4F.
Authors: Sanjeewa Liurukara D. , McGuire Michael A. , Smith Pellizzeri Tiffany M. , McMillen Colin D. , Ovidiu Garlea V. , Willett Daniel , Chumanov George , Kolis Joseph W.
Published: September 2016

Single crystals of A2Mn2V2O7F2 (A: Rb, Cs) and Mn2VO4F are grown by high‐temperature hydrothermal reaction of stoichiometric amounts of Cs2CO3 (Rb2CO3), Mn2O3, and V2O5 together with CsF and RbF as mineralizers (Ag ampoules in water‐containing autoclave, 580 °C, 6—7 d).
ChemInform Abstract: Structure, Infrared and Raman Spectroscopic Studies of Newly Synthetic AII (SbV0.50FeIII0.50) (PO4)2 (A: Ba, Sr, Pb) Phosphates with Yavapaiite Structure.
Authors: Aatiq Abderrahim , Tigha My Rachid , Fakhreddine Rachid , Bregiroux Damien , Wallez Gilles
Published: September 2016

The title compounds are prepared by calcining stoichiometric amounts of Fe2O3, Sb2O3, NH4H2PO4, and SrCO3 or BaCO3 or Pb(NO3)2 in air (staged complex schedule max.
ChemInform Abstract: Palladium(IV) in an Oxoanionic Environment: The XeF2 Assisted Synthesis of [Pd(S2O7)3]2‐.
Authors: Bruns Joern , van Gerven David , Kluener Thorsten , Wickleder Mathias S.
Published: September 2016

Tetravalent Pd is detected in coordination by oxoanions via stabilization as a [Pd(S2O7)3]2‐ complex in which three chelating S2O72‐ groups surround the metal atom.
ChemInform Abstract: Dynamic Resolution of 2‐Cyclohexylidene Acetaldehydes Through Organocatalytic Dienamine [4 + 2] Cycloaddition.
Authors: Blom Jakob , Johansen Tore Kiilerich , Jensen Frank , Joergensen Karl Anker
Published: September 2016

A series of tricyclic diketones (III) is readily prepared by reaction of aldehydes (I) with benzoquinones (II) in the presence of benzoic acid and a prolinol derivative as a catalytic system.
ChemInform Abstract: Kinetically Controlled E‐Selective Catalytic Olefin Metathesis.
Authors: Nguyen Tach T. , Koh Ming Joo , Shen Xiao , Romiti Filippo , Schrock Richard R. , Hoveyda Amir H.
Published: September 2016

The kinetically E‐selective cross‐metathesis reactions is designed to generate thermodynamically disfavored alkenyl chlorides and fluorides in high yield and with exceptional stereoselectivity.
ChemInform Abstract: Pd‐Catalyzed Aminocarbonylation of Alkynes with Amines Using Co2(CO)8 as a Carbonyl Source.
Authors: Dong Yaxi , Sun Suyan , Yang Fan , Zhu Yu , Zhu Weiguo , Qiao Huijie , Wu Yusheng , Wu Yangjie
Published: September 2016

The reaction proceeds with high yields when arylacetylene bromides and cyclic amines are utilized.
ChemInform Abstract: Synthesis of Fluorescent 2,6‐Dicyano‐3,5‐disubstituted Anilines Using Cellulose Sulfuric Acid in Aqueous Media.
Authors: Zonouzi Afsaneh , Izakian Zakieh , Abdi Khosrou , Ng Seik Weng
Published: September 2016

Title compounds are synthesized from an 1,3‐diketone and three equivalents of malononitrile using cellulose sulfuric acid as catalyst, and in the presence of a secondary amine which is essential.
ChemInform Abstract: Rh‐Catalyzed Reductive Mannich‐Type Reaction and Its Application Towards the Synthesis of (.+‐.)‐Ezetimibe.
Authors: Isoda Motoyuki , Sato Kazuyuki , Kunugi Yurika , Tokonishi Satsuki , Tarui Atsushi , Omote Masaaki , Minami Hideki , Ando Akira
Published: September 2016

The protocol is applied to the synthesis of (.+‐.)‐ezetimibe (VIII), a potent β‐lactamic cholesterol absorption inhibitor.
ChemInform Abstract: Metal‐Free Cascade Oxidative Decarbonylative Alkylarylation of Acrylamides with Aliphatic Aldehydes: A Convenient Approach to Oxindoles via Dual C(sp2)—H Bond Functionalization.
Authors: Yang Luo , Lu Wen , Zhou Wang , Zhang Feng
Published: September 2016

This reaction efficiently converts cheap and abundant aliphatic aldehydes into valuable alkyl radicals for the cascade construction of C(sp3)—C(sp3), and C(sp3)—C(sp2) bonds via dual C(sp2)—H bond functionalization.
ChemInform Abstract: Iridium(III)‐Catalyzed Regioselective C7‐Sulfonamidation of Indoles.
Authors: Song Zengqiang , Antonchick Andrey P.
Published: September 2016

The utility of the method is demonstrated by its application in the synthesis of bioactive compounds.
ChemInform Abstract: Substrate‐Assisted Rhodium‐Catalyzed C—H Bond Cyanation of 2‐Arylbenzothiazoles.
Authors: Ping Yuanyuan , Ding Qiuping , Chen Zhaobin , Peng Yiyuan
Published: September 2016

A mild and efficient substrate‐assisted C—H bond cyanation of 2‐arylbenzothiazoles is developed using CuCN as cyano‐group source.
ChemInform Abstract: Metal‐Free Synthesis of 3‐Arylquinolin‐2‐ones from Acrylic Amides via a Highly Regioselective 1,2‐Aryl Migration: An Experimental and Computational Study.
Authors: Liu Le , Zhang Tonghuan , Yang Yun‐Fang , Zhang‐Negrerie Daisy , Zhang Xinhao , Du Yunfei , Wu Yun‐Dong , Zhao Kang
Published: September 2016

A variety of target compounds is available by the title process under conditions A).
ChemInform Abstract: Cobalt‐Catalyzed Synthesis of Quinolines from the Redox‐Neutral Annulation of Anilides and Alkynes.
Authors: Yan Qiangqiang , Chen Zhengkai , Liu Zhanxiang , Zhang Yuhong
Published: September 2016

This new method shows a remarkable regioselectivity in the case of meta‐substituted anilides (IVa,b) and unsymmetric acetylenes (VIII).
ChemInform Abstract: Double C—H Amination by Consecutive SET Oxidations.
Authors: Evoniuk Christopher J. , Hill Sean P. , Hanson Kenneth , Alabugin Igor V.
Published: September 2016

The intramolecular C—H amination of amines (I) and (VII) proceeds readily in the presence of DDQ as oxidant and FeCl3 as catalyst leading to substituted quinolines (II) and phenanthridines (VIII), respectively.
ChemInform Abstract: General and Efficient One‐Pot Synthesis of N‐Substituted 7‐Bromo‐2,3‐dihydro‐1H‐pyrrolo[3,4‐b]quinolin‐1‐ones
Authors: Li Yang , Li Kai , Gao Wentao
Published: September 2016

by reaction of quinolinecarboxylates with various amines involving a consecutive Williamson‐type reaction
ChemInform Abstract: Synthesis and Characterization of Amidato Divalent Lanthanide Complexes and Their Use in Forming 2,4‐Quinazolidinones from CO2 and 2‐Aminobenzonitriles.
Authors: Wang Qianyu , Lu Chengrong , Zhao Bei , Yao Yingming
Published: September 2016

The synthesis of divalent amidato lanthanide complexes is developed and their ability to catalyze the reaction of 2‐aminobenzonitriles with CO2 is investigated to give quinazoline‐2,4(1H,3H)‐diones.
ChemInform Abstract: Molecular Iodine: A Highly Efficient Catalyst for the Regioselective Synthesis of Novel 1,2,4‐Triazepines.
Authors: Kidwai Mazaahir , Kukreja Shuchi , Singhal Kavita , Mishra Neeraj Kumar
Published: September 2016

starting from unsymmetric diarylpropenones and aminoguanidine hydrochloride as polynucleophile rendering NNCN group
ChemInform Abstract: Ruthenium‐BINAP Catalyzed Alcohol C—H tert‐Prenylation via 1,3‐Enyne Transfer Hydrogenation: Beyond Stoichiometric Carbanions in Enantioselective Carbonyl Propargylation.
Authors: Nguyen Khoa D. , Herkommer Daniel , Krische Michael J.
Published: September 2016

The highly enantioselective title reaction may be performed starting from aldehydes instead of alcohols.
ChemInform Abstract: Functional Short‐Bite Ligands: Synthesis, Coordination Chemistry, and Applications of N‐Functionalized Bis(diaryl/Dialkylphosphino)amine‐type Ligands
Authors: Fliedel Christophe , Ghisolfi Alessio , Braunstein Pierre
Published: September 2016

Review: 202 refs.
ChemInform Abstract: Peptide‐Mediated Vectorization of Metal Complexes: Conjugation Strategies and Biomedical Applications
Authors: Soler Marta , Feliu Lidia , Planas Marta , Ribas Xavi , Costas Miquel
Published: September 2016

Review: 79 refs.
ChemInform Abstract: Au‐Catalyzed Oxidative Cyclization
Authors: Zheng Zhitong , Wang Zhixun , Wang Youliang , Zhang Liming
Published: September 2016

Review: 51 refs.
ChemInform Abstract: Acid‐Base Properties and Catalytic Activity of Metal‐Organic Frameworks: A View from Spectroscopic and Semiempirical Methods
Authors: Panchenko Valentina N. , Timofeeva Maria N. , Jhung Sung Hwa
Published: September 2016

Review: 313 refs.
ChemInform Abstract: Site‐Selective Incorporation and Ligation of Protein Aldehydes
Authors: Spears Richard J. , Fascione Martin A.
Published: September 2016

Review: 105 refs.
ChemInform Abstract: Zero‐Dimensional to Three‐Dimensional Nanojoining: Current Status and Potential Applications
Authors: Ma Ying , Li Hong , Bridges Denzel , Peng Peng , Lawrie Benjamin , Feng Zhili , Hu Anming
Published: September 2016

Review: 205 refs.
ChemInform Abstract: Connecting Toxicology and Chemistry to Ensure Safer Chemical Design
Authors: Anastas Nicholas D.
Published: September 2016

Review: 45 refs.
ChemInform Abstract: Alarms about Structural Alerts
Authors: Tropsha Alexander , et al.
Published: September 2016

Review: 73 refs.
Identification and Structure–Activity Relationship Studies of Small‐Molecule Inhibitors of the Methyllysine Reader Protein Spindlin1
Authors: Robaa Dina , Wagner Tobias , Luise Chiara , Carlino Luca , McMillan Joel , Flaig Ralf , Schüle Roland , Jung Manfred , Sippl Wolfgang
Published: September 2016

The methyllysine reader protein Spindlin1 has been implicated in the tumorigenesis of several types of cancer and may be an attractive novel therapeutic target. Small‐molecule inhibitors of Spindlin1 should be valuable as chemical probes as well as potential new therapeutics. We applied an iterative virtual screening campaign, encompassing structure‐ and ligand‐based approaches, to identify potential Spindlin1 inhibitors from databases of commercially available compounds. Our in silico studies coupled with in vitro testing were successful in identifying novel Spindlin1 inhibitors. Several 4‐aminoquinazoline and quinazolinethione derivatives were among the active hit compounds, which indicated that these scaffolds represent promising lead structures for the development of Spindlin1 inhibitors. Subsequent lead optimization studies were hence carried out, and numerous derivatives of both lead scaffolds were synthesized. This resulted in the discovery of novel inhibitors of Spindlin1 and helped explore the structure–activity relationships of these inhibitor series.
Strong Optical Dipole Force Exerted on Molecules Having Low Rotational Temperature
Authors: Sun Xing Nan , Jin Byung Gwun , Kim Lee Yeong , Kim Bong Jun , Zhao Bum Suk
Published: September 2016

The optical dipole force acting on molecules is enhanced by decreasing the rotational temperature of the molecule and aligning the molecular axis with a linearly polarized nonresonant laser beam. The rotational temperature is decreased by increasing the source pressure from 2 to 81 bar. By using the effective polarizability directly pertaining to the optical dipole force, the force and the resulting change in the velocity of the molecules can be evaluated. Theoretical calculations are compared with measurements based on velocity map imaging techniques. If the rotational temperature is reduced from 295 to 1 K, the maximum alignment is increased from =0.33 to 0.92, and the average optical force is enhanced by 74 %.
Helical Aggregates of Building Blocks Formed In Situ from Five Components
Authors: Zhang Peng , Zhu Meng‐Si , Luo Hao , Li Zhao , Jiang Yun‐Bao
Published: September 2016

Reported here is the induced helical aggregation of an achiral cationic perylene‐3,4‐dicarboximide (1) that contains a phenylboronic acid group, together with UMP that bears a cis‐diol moiety able to interact with boronic acid and an imide group known to coordinate with Hg2+. In selected solvents, 1 exists in monomer form, even in the presence of either UMP or Hg2+. Helical aggregation only takes place if 1 is mixed with both UMP and Hg2+, which is shown to result from the formation of a building block consisting of five components in the form 1–U–Hg2+–U–1. Strong exciton‐coupled circular dichroism signals were observed in the absorption window of the achiral dye chromophore, demonstrating the transfer of the chirality of UMP to the supramolecular aggregates of P‐helicity. Synergism was shown to occur upon aggregation of the 1–U–Hg2+–U–1 building block, as substantially enhanced affinity and binding selectivity were observed for UMP and Hg2+, despite the otherwise weak and less selective interactions of 1–UMP and UMP–Hg2+. In support of this synergism, the g‐factor of the aggregates was found to be 1.4×10−2, which represents a high value. We thus show a strategy of in situ construction of a building block from multiple components, among which the interactions can be weak and less selective. Therefore, the design and syntheses of the constituent components are substantially simplified, yet diverse functions can be expected from their supramolecular aggregates.
Mammary analog secretory carcinoma of thyroid: A case report
Authors: Rupp Aaron P. , Bocklage Thèrése J.
Published: September 2016

Mammary analog secretory carcinoma (MASC) is a recently described rare neoplasm that was first reported in the salivary gland with an associated ETV6‐NTRK3 fusion. We present a case of MASC involving and presumably arising in the thyroid, which was originally diagnosed as papillary thyroid carcinoma on fine needle aspiration and surgical resection. The later correct diagnosis of MASC was confirmed by immunohistochemistry and molecular studies. The cytopathological features of MASC in the salivary gland are previously described; however, we present the first cytopathological description of MASC arising in the thyroid with the unique feature of prominent nuclear grooves. Differentiating MASC from overlapping features of cytopathologic mimics such as papillary thyroid carcinoma may carry crucial therapeutic implications. Diagn. Cytopathol. 2017;45:45–50. © 2016 Wiley Periodicals, Inc.
Nanomedicine in Psychiatry: New Therapeutic Opportunities from Research on Small RNAs
Authors: Milanesi Elena , Maj Carlo , Bocchio‐Chiavetto Luisella , Maffioletti Elisabetta
Published: September 2016

Preclinical Research

Alterations in small non‐coding RNAs have been observed in many human disease states including cancer, cardiovascular, developmental, neurological, and psychiatric disorders. These molecules have recently raised the interest of the scientific community for novel therapeutic approaches. Nanotechnologies, including the development of sophisticated nanoparticles, offer new ways for the delivery of small RNA‐based therapies. The nanoparticle delivery method appears attractive, but so far most of the work in this area has been conducted in the context of cancer. New therapeutic strategies are needed for psychiatric disorders, where treatment is often ineffective, leading to frequent patient hospitalizations and a growing economic burden. In this article, we discuss the role of small RNAs in psychiatric diseases and how this new knowledge, combined with innovations in nanotechnologies, could lead to the development of novel therapeutic approaches. Drug Dev Res 77 : 453–457, 2016. © 2016 Wiley Periodicals, Inc.
Binge‐eating disorder in the Swedish national registers: Somatic comorbidity
Authors: Thornton Laura M. , Watson Hunna J. , Jangmo Andreas , Welch Elisabeth , Wiklund Camilla , von Hausswolff‐Juhlin Yvonne , Norring Claes , Herman Barry K. , Larsson Henrik , Bulik Cynthia M.
Published: September 2016

Objective

To evaluate associations between binge‐eating disorder (BED) and somatic illnesses and determine whether medical comorbidities are more common in individuals who present with BED and comorbid obesity.

Method

Cases (n = 850) were individuals with a BED diagnosis in the Swedish eating disorders quality registers. Ten community controls were matched to each case on sex, and year, month, and county of birth. Associations of BED status with neurologic, immune, respiratory, gastrointestinal, skin, musculoskeletal, genitourinary, circulatory, and endocrine system diseases were evaluated using conditional logistic regression models. We further examined these associations by adjusting for lifetime psychiatric comorbidity. Amongst individuals with BED, we explored whether comorbid obesity was associated with risk of somatic disorders.

Results

BED was associated with most classes of diseases evaluated; strongest associations were with diabetes [odds ratio (95% confidence interval) = 5.7 (3.8; 8.7)] and circulatory systems [1.9 (1.3; 2.7)], likely indexing components of metabolic syndrome. Amongst individuals with BED, those with comorbid obesity were more likely to have a lifetime history of respiratory [1.5 (1.1; 2.1)] and gastrointestinal [2.6 (1.7; 4.1)] diseases than those without comorbid obesity. Increased risk of some somatic disease classes in individuals with BED was not simply due to obesity or other lifetime psychiatric comorbidity.

Discussion

The association of BED with many somatic illnesses highlights the morbidity experienced by individuals with BED. Clinicians treating patients with BED should be vigilant for medical comorbidities. Nonpsychiatric providers may be the first clinical contact for those with BED underscoring the importance of screening in primary care. © 2016 The Authors International Journal of Eating Disorders Published by Wiley Periodicals, Inc. (Int J Eat Disord 2017; 50:58–65)
Insufficient reduction in heart rate during hospitalization despite beta‐blocker treatment in acute decompensated heart failure: insights from the ASCEND‐HF trial
Authors: Kitai Takeshi , Grodin Justin L. , Mentz Robert J. , Hernandez Adrian F. , Butler Javed , Metra Marco , McMurray John J. , Armstrong Paul W. , Starling Randall C. , O'Connor Christopher M. , Swedberg Karl , Tang W.H. Wilson
Published: September 2016

Aims

Heart failure (HF) can be associated with a higher resting heart rate (HR), and an elevated HR is associated with adverse long‐term events. However, the mechanistic and causal role of HR in HF is unclear. This study aimed to investigate changes in HR during hospitalization, and the association between discharge HR and clinical outcomes as well as an interaction with beta‐blocker therapy in patients with acute decompensated HF (ADHF).

Methods and results

We studied 2906 patients with an LVEF ≤35%, without AF, who were enrolled in the ASCEND‐HF trial. A total of 2492 (85.8%) patients had a HR ≥70 b.p.m. at baseline and 1580 (54.4%) patients were on beta‐blocker treatment. Although HR was gradually reduced from baseline to discharge (85.5 ± 15.9 b.p.m. at baseline, 81.7 ± 14.1 b.p.m. at 24 h from treatment initiation, and 79.1 ± 12.2 b.p.m. at discharge), 80.2% of the patients still had a HR ≥70 b.p.m. at discharge. Patients with a HR ≥70 b.p.m. at discharge had significantly lower survival rates than those with a HR <70 b.p.m. (adjusted hazard ratio 1.02, 95% confidence interval 1.01–1.04, P = 0.002). Moreover, HR at discharge had a curvilinear association with mortality, and had no significant interaction effect with beta‐blocker therapy at discharge (P = 0.82).

Conclusions

Despite current beta‐blocker therapy, many patients with hospitalized ADHF with reduced LVEF have relatively high discharge HR, and discharge HR is associated with higher mortality. Further studies are warranted to determine the optimal strategy for HR control to improve outcomes.
The microprocessor component, DGCR8, is essential for early B‐cell development in mice
Authors: Brandl Andreas , Daum Patrick , Brenner Sven , Schulz Sebastian R. , Yap Desmond Yat‐Hin , Bösl Michael R. , Wittmann Jürgen , Schuh Wolfgang , Jäck Hans‐Martin
Published: September 2016

microRNAs (miRNAs) are important posttranscriptional regulators during hematopoietic lineage commitment and lymphocyte development. Mature miRNAs are processed from primary miRNA transcripts in two steps by the microprocessor complex, consisting of Drosha and its partner DiGeorge Critical Region 8 (DGCR8), and the RNAse III enzyme, Dicer. Conditional ablations of Drosha and Dicer have established the importance of both RNAses in B‐ and T‐cell development. Here, we show that a cre‐mediated B‐cell specific deletion of DGCR8 in mice results in a nearly complete maturation block at the transition from the pro‐B to the pre‐B cell stage, and a failure to upregulate Ig μ heavy chain expression in pro‐B cells. Furthermore, we found that the death of freshly isolated DGCR8‐deficient pro‐B cells could be partially prevented by enforced Bcl2 expression. We conclude from these findings that the microprocessor component DGCR8 is essential for survival and differentiation of early B‐cell progenitors.
Unusual Aggregation/Gelation‐Induced Phosphorescence of Propeller‐Type Binuclear Platinum(II) Enantiomers
Authors: Gou Fei , Cheng Jinghui , Zhang Xiaohong , Shen Guangyu , Zhou Xiangge , Xiang Haifeng
Published: September 2016

Three binuclear cyclometalated PtII complexes, [(ppy)Pt(µ‐SA)Pt(ppy)] (ppy = 2‐phenylpyridine, SA: salicylaldehyde azine), have been synthesized and characterized. Owing to the blockage of the intramolecular rotation of the bridging SA ligands, all three complexes exhibit propeller‐type enantiomers and aggregation‐induced phosphorescence (AIP). Interestingly, one complex with –NEt2 groups instead of long alkyl chains, amide, urea peptides, cholesterol, sugar, or steroidal groups was found to show strong phosphorescence enhancement gated by the gelation process. This unusual gelation behavior is rarely encountered, as the metallogel has no intermolecular hydrogen bonding or Pt–Pt interactions. We attribute the driving force of this gelation‐induced phosphorescence (GIP) to the propeller‐type structure, optimally balanced solubility of –NEt2 groups, enantiomer‐induced π–π stacking interactions, and strong multiple intermolecular H–C, H–O, and H–H interactions.
Nucleation and Crystal Growth of a {V14Sb8O42} Cluster from a {V15Sb6O42} Polyoxovanadate: In Situ XRD Studies
Authors: Wendt Michael , Mahnke Lisa K. , Heidenreich Niclas , Bensch Wolfgang
Published: September 2016

The hydrothermal transformation of the heteroatom polyoxovanadate compound {Ni(en)3}3[V15Sb6O42(H2O)]·≈15H2O (en = ethylenediamine) in water into [{Ni(en)2}2V14Sb8O42]·5.5H2O was investigated by in situ XRD experiments at different temperatures. First, the precursor undergoes very fast amorphization or dissolution, and an induction period is observed that depends on the reaction temperature. Crystal growth of the product is completed within 3 h, while higher temperatures lead to accelerated reaction progress. Evaluation of the kinetics showed that heterogeneous nucleation is the rate‐limiting step of the reaction. The activation energies for nucleation and crystal growth are very low compared to data reported in the literature for several other chemical systems.
Enantioselective Total Synthesis of (–)‐Siphonodictyal B and (+)‐8‐epi‐Siphonodictyal B with Phosphatidylinositol 3‐Kinase α (PI3Kα) Inhibitory Activity
Authors: Kikuchi Takuya , Narita Koichi , Saijo Ken , Ishioka Chikashi , Katoh Tadashi
Published: September 2016

The biologically interesting marine meroterpenoids (–)‐siphonodictyal B and (+)‐8‐epi‐siphonodictyal B were efficiently synthesized in 29–40 % overall yield in a longest linear sequence of 11 steps, starting from commercially available (+)‐sclareolide. The synthesis involved the following crucial steps: (i) stereodivergent hydrogenation of a homoallylic decalin alcohol to install the requisite C8 stereogenic centre present in the decalin fragments; (ii) coupling of the decalin fragments with an aromatic moiety to assemble the desired carbon skeletons; and (iii) deprotection from multiple O‐protective groups on the aromatic ring to complete the project synthesis. Both (–)‐siphonodictyal B and (+)‐8‐epi‐siphonodictyal B showed PI3Kα inhibitory activity, with potencies comparable to that of liphagal, a naturally occurring PI3Kα inhibitor. New structure–activity relationships for this class of marine meroterpenoids were also revealed.
Pyridone Functionalization: Regioselective Deprotonation of 6‐Methylpyridin‐2(1H)‐ and ‐4(1H)‐one Derivatives
Authors: Diaz Ropero Beatriz P. Fernandez , Elsegood Mark R. J. , Fairley Gary , Pritchard Gareth J. , Weaver George W.
Published: September 2016

Selective functionalization at the α‐methyl group of 1‐substituted pyridin‐2(1H)‐ and 4(1H)‐ones (2‐ and 4‐pyridones) can be achieved by appropriate choice of base. n‐Butyllithium was found to effect clean 6(2)‐methyl deprotonation of 1‐benzyl‐2‐ and ‐4‐pyridone derivatives, while potassium hexamethyldisilazide (KHMDS) was the preferred reagent for methyl deprotonation of the corresponding 1‐methyl‐2‐ and ‐4‐pyridones. Deprotonation proceeds smoothly at –78 °C, and the resulting anions react readily with a wide range of electrophiles (aldehydes, ketones, alkylating reagents, and an azo compound) under precise temperature control to form usefully functionalized 2‐ and 4‐pyridones and quinolizinones.
Spatiotemporal models for skewed processes
Authors: Schmidt Alexandra M. , Gonçalves Kelly C. M. , Velozo Patrícia L.
Published: September 2016

In the analysis of most spatiotemporal processes in environmental studies, observations present skewed distributions. Usually, a single transformation of the data is used to approximate normality, and stationary Gaussian processes are assumed to model the transformed data. The choice of transformation is key for spatial interpolation and temporal prediction. We propose a spatiotemporal model for skewed data that does not require the use of data transformation. The process is decomposed as the sum of a purely temporal structure with two independent components that are considered to be partial realizations from independent spatial Gaussian processes, for each time t. The model has an asymmetry parameter that might vary with location and time, and if this is equal to zero, the usual Gaussian model results. The inference procedure is performed under the Bayesian paradigm, and uncertainty about parameters estimation is naturally accounted for. We fit our model to different synthetic data and to monthly average temperature observed between 2001 and 2011 at monitoring locations located in the south of Brazil. Different model comparison criteria and analysis of the posterior distribution of some parameters suggest that the proposed model outperforms standard ones used in the literature.
Effects of the herbicide surfactant MON 0818 on oviposition and viability of eggs of the ramshorn snail (Planorbella pilsbryi)
Authors: Prosser Ryan S. , Rodriguez-Gil Jose L. , Solomon Keith R. , Sibley Paul K. , Poirier David G.
Published: September 2016

The surfactant mixture MON 0818 is an adjuvant in various commercial formulations of the herbicide glyphosate. Initial studies have shown that MON 0818 is more toxic to aquatic animals than the active ingredient. However, few studies have examined the effect of exposure to MON 0818 on species of mollusks, and no studies have examined the effect on gastropods. The present study investigated the effect of acute exposure (96 h) of MON 0818 to the eggs, juveniles, and adults of the file ramshorn snail (Planorbella pilsbryi). Concentrations of MON 0818 up to 9.9 mg/L did not have a significant effect on the viability of eggs (p > 0.05). Juvenile snails (50% lethal concentration [LC50] = 4.0 mg/L) were more sensitive than adult snails (LC50 = 4.9–9.1 mg/L). Oviposition was inhibited by exposure to MON 0818 (median effective concentration [EC50] = 0.4–2.0 mg/L). However, oviposition resumed when snails were removed to clean water, even after 96-h exposure to up to 4.9 mg/L of MON 0818. Exposure to a concentration ≥2.7 mg/L caused visible damage to the tentacles of adult snails, which could potentially impact chemoreception. A deterministic hazard assessment indicated that environmentally relevant concentrations of MON 0818 could pose a hazard to the deposition of eggs. However, because of the relatively short half-life of MON 0818 in aquatic systems and the ability of snails to resume oviposition following the dissipation of MON 0818, environmentally relevant concentrations of MON 0818 likely pose a de minimis risk to populations of ramshorn snails. Environ Toxicol Chem 2017;36:522–531. © 2016 SETAC
Hybrid precoding with compressive sensing based limited feedback in massive MIMO systems
Authors: Jiang Dongmei , Natarajan Balasubramaniam
Published: September 2016

Massive multiple‐input multiple‐output (MIMO) systems are an enabling technology for high capacity 5G cellular networks. However, the high hardware complexity and power consumption make it difficult to apply conventional MIMO precoding schemes in massive MIMO. Additionally, thanks to the large channel dimension, applying traditional limited feedback schemes for obtaining channel state information at the transmitter is a challenge. In this paper, we develop a low‐complexity hybrid precoding scheme for multiuser massive MIMO system in mmWave communication. We design the analog beamformer as the conjugate transpose of the downlink channel from base station to the users. Then zero‐forcing baseband processing is applied over the effective channel. We get the optimal power allocation policy and compare its performance with average power allocation based on channel state information at transmitter. The channel state information at transmitter is obtained via a compressive sensing based limited feedback strategy. The effectiveness of hybrid precoding relies on the feedback quality of channel state information, which relies on the compression ratio. We quantify the impact of compression ratio on precoder performance and derive an upper bound on the sum rate. Simulation results illustrate the performance of our proposed scheme and the effect of compressive sensing based limited feedback.
Multiple biological processes may be associated with tumorigenesis under NUP88‐overexpressed condition
Authors: Li Jiafeng , Zhao Jinsheng , Li Yue
Published: September 2016

Overexpression of the nucleoporin NUP88 has been observed in a large number of tumors and has been experimentally proven to promote tumorigenesis. However, the mechanism underlying the tumor‐promoting activity of overexpressed NUP88 is not clear. To investigate the potential pathways that drive tumorigenesis under NUP88 overexpressed condition, we applied a proteomic approach to identify NUP88‐associated proteins at a subcellular compartment level. Gene ontology analysis revealed significant associations between NUP88 interactome and biological processes that are related to nuclear transport, RNA processing, cell cycle progression, metabolic regulation, and viral infection. Moreover, we found that NUP88 interacts with MISP, a mitotic interactor and substrate of PLK1. Interestingly, NUP88 overexpression blocks MISP phosphorylation, which is known to be critical for normal spindle formation and accurate chromosome segregation during mitosis. In conclusion, our data for the first time provide a global view of biological processes that may drive tumorigenesis under NUP88 overexpressed condition, revealing a biological effect of NUP88‐MISP interaction. Furthermore, identification of NUP88‐associated proteins provides a valuable database for future studies. © 2016 Wiley Periodicals, Inc.