Mission Statement

ChemPubSoc Europe is an organization of 16 European chemical societies, founded in the late 1990s as a consequence of the amalgamation of many chemical journals owned by national chemical societies into a number of high-quality European journals.

ChemPubSoc Europe's journals, all published with Wiley-VCH, are: Chemistry—A European Journal, European Journal of Organic Chemistry, European Journal of Inorganic Chemistry, ChemBioChem, ChemPhysChem, ChemMedChem, ChemSusChem, ChemCatChem, ChemPlusChem, ChemElectroChem, ChemistryOpen, and ChemViews, the ChemPubSoc Europe e-zine. They replaced 16 traditional national chemistry journals.

The participating societies share a commitment to scientific excellence, to publishing ethics, and to the highest standards in publication, which are the basis for the success of the ChemPubSoc Europe journals.

ChemPubSoc Europe and its Asian sister organization, the Asian Chemical Editorial Society (ACES), mutually support each other in the publication of their journals Chemistry—A European Journal, Chemistry—An Asian Journal, and ChemSusChem.

© Wiley-VCH 2009–2013

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Latest Impact Factors

The latest impact factors for the ChemPubSoc Europe journals are as follows (2013):

Chemistry A—European Journal 5.696
European Journal of Organic / Inorganic Chemistry 3.145 / 2.965
ChemPhysChem / ChemElectroChem 3.360 / n/a
ChemBioChem / ChemMedChem 3.060 / 3.046
ChemSusChem / ChemCatChem 7.117 / 5.044
ChemPlusChem / ChemistryOpen 3.242 / 2.938

 

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Zinc Coordination Polymers Containing the m-(2-thiazolyl)benzoic Acid Spacer: Synthesis, Characterization and Luminescent Properties in Aqueous Solutions

Zinc Coordination Polymers Containing the m‐(2‐thiazolyl)benzoic Acid Spacer: Synthesis, Characterization and Luminescent Properties in Aqueous Solutions

Four 1D coordination polymers have been prepared, starting from ZnII salts and the organic linker m-(2-thiazolyl)benzoic acid (HL), combined with the auxiliary ligands 4,4′-dipyridyl (bipy) and 1,2-bis(4-pyridyl)ethane (PyEtPy). Their luminescence properties in aqueous solutions have been scrutinized. An emission intensity quenching in the presence of HgCl2 is recorded.

[Full Paper]
Samuele Staderini, Giulia Tuci, Mila D'Angelantonio, Francesco Manoli, Ilse Manet, Giuliano Giambastiani, Maurizio Peruzzini, Andrea Rossin
ChemistrySelect, May 04, 2016, DOI: 10.1002/slct.201600331. Read article

Photoelectrochemical Reduction of CO2 Using Third-Generation Conjugated Polymers

Photoelectrochemical Reduction of CO2 Using Third‐Generation Conjugated Polymers

Third generation polymers can serve as photocathodes to reduce CO2 to CO in aprotic solutions and CO and H2 when the protons are provided leading to proton assisted photoelectrochemical CO2 reduction.

[Full Paper]
Dogukan H. Apaydin, Elisa Tordin, Engelbert Portenkirchner, Gottfried Aufischer, Stefanie Schlager, Melanie Weichselbaumer, Kerstin Oppelt, Niyazi Serdar Sariciftci
ChemistrySelect, May 04, 2016, DOI: 10.1002/slct.201600326. Read article

Selection of High Affinity Peptides for Prediction of Colorectal Adenoma–to-Carcinoma Progression

Selection of High Affinity Peptides for Prediction of Colorectal Adenoma–to‐Carcinoma Progression

We describe for the first time the use of M13 phage peptide library for identification of novel peptide motifs that specifically bind to colon cancer biomarkers for prediction of colorectal adenoma-to-carcinoma progression. The selected phage-displayed peptides showed sub-picomolar binding affinity for target proteins.

[Communication]
Hye Jin Hwang, Myung Yi Ryu, Gyu Bum Lee, Jong Pil Park
ChemistrySelect, May 04, 2016, DOI: 10.1002/slct.201600173. Read article

Rare Earth - Activated Y2O3 Phosphors with Novel Morphology for Dye-Sensitized Solar Cells

Rare Earth ‐ Activated Y2O3 Phosphors with Novel Morphology for Dye‐Sensitized Solar Cells

Three hierarchical stages for the formation of the self-assemble particles were revealed: the nanosheets (i), cylinders (ii) and triangular prism (iii). For the cell modified with an Y2O3: Er3+ film, an overall energy efficiency of 6.68 % were obtained- an increase of 13.6 % compared to the cell N719 with a non-doped Y2O3 layer (5.88 %).

[Communication]
Bingxin Zhao , Jinshu Wang, Hongyi Li, Xinjian Jia, Liran Dong, Daniel den Engelsen
ChemistrySelect, May 04, 2016, DOI: 10.1002/slct.201600137. Read article

One–pot Jeffery-Heck and Reduction Sequence: Synthesis of Alcohols and Applied to the Synthesis of Flavan Natural Products

One–pot Jeffery‐Heck and Reduction Sequence: Synthesis of Alcohols and Applied to the Synthesis of Flavan Natural Products

A practical and efficient one-pot Jeffery-Heck and reduction sequence is demonstrated for the synthesis of 1,3-diphenylpropan-1-ols and 3-phenylpropan-1-ols, known to be the synthetic precursors of biologically active un-natural compounds and flavans, starting from simple allyl alcohols and iodoarenes. Significantly, the strategy was further extended to the synthesis of two flavan natural products by using an effective copper-catalyzed intra-molecular cross-coupling as a key step.

[Full Paper]
Alavala Gopi Krishna Reddy, Jonnada Krishna, Gedu Satyanarayana
ChemistrySelect, May 04, 2016, DOI: 10.1002/slct.201600100. Read article

A Systematic Density Functional Theory Study of the Complete De–ligation of Ru3(CO)12

A Systematic Density Functional Theory Study of the Complete De–ligation of Ru3(CO)12

The energetics of the systematic de-ligation of Ru3(CO)n for (n=12 – 1) was determined via DFT. The lowest energy electronic state of the clusters n=12 – 3 was found to be a singlet state, while for n=2, 1 and 0 the minimum spin state was predicted to be quintet, septet, and nonet, respectively. The CO binding energies for all structures was found to increase approximately linearly with de-ligation from n=12 – 5 and then decrease.

[Communication]
Reuben White, Trystan Bennett, Vladimir Golovko, Gunther G. Andersson, Gregory F. Metha
ChemistrySelect, May 04, 2016, DOI: 10.1002/slct.201600082. Read article

Catalytic Transfer Hydrogenation of Furfural to Furfuryl Alcohol over Nitrogen-Doped Carbon-Supported Iron Catalysts

Catalytic Transfer Hydrogenation of Furfural to Furfuryl Alcohol over Nitrogen‐Doped Carbon‐Supported Iron Catalysts

FF to FFA with Fe: Efficient catalytic transfer hydrogenation of furfural (FF) to furfuryl alcohol (FFA) over heterogeneous iron catalysts is demonstrated for the first time. Iron cations coordinated by pyridinic nitrogen functionalities on the carbon support are possibly responsible for the enhanced catalytic activity. This paves the way for achieving biomass conversion through heterogeneous iron catalysis.

[Full Paper]
Jiang Li, Jun-ling Liu, Hong-jun Zhou, Yao Fu
ChemSusChem, May 04, 2016, DOI: 10.1002/cssc.201600089. Read article

Facile synthesis of Fe3C@graphene hybrid nanorod as efficient and robust catalyst for oxygen reduction reaction

Robust and efficient oxygen reduction reaction (ORR) catalyst is required for the development of various energy storage and conversion devices. In this study, durable and high performance Fe3C@graphene ORR catalyst are developed by carbonization of urea and agar decorated Fe2O3 nanorod. The influence of the carbonization temperature and annealing time on the activity and stability of the resulting Fe/C catalyst are studied in details. The Fe/C catalyst synthesized at a temperature of 700 oC (holding time: 60 min) showed better ORR activity and improved stability compared with commercial Pt/C catalyst. We show that better ORR catalytic activity of the catalyst is due to its high Fe3C content and its good durability is resulted from the unique Fe3C @graphene hybrid microstructure.

[Full Paper]
Haolin Tang, Rui Wang, Shichang Cai, Yan Zeng, Haining Zhang, Haopeng Cai
ChemPlusChem, May 04, 2016, DOI: 10.1002/cplu.201600215. Read article

Magnetocaloric Effect of Two Isostructural Heterometallic Organic Frameworks Based on {MIIGdIII2} Clusters (where MII = Mn and Ni)

Two isostructural heterometallic coordination polymers (HCPs) based on {MIIGdIII2} clusters (where MII = Mn and Ni) have been obtained from the conventional one-pot self-assembly method of GdIII ions and H4abtc ligands (H4abtc = 3,3′,5,5′-azobenzene-tetracarboxylic acid) with corresponding transition-metal ions in the mixed DMF/H2O solvents (DMF = N,N-dimethylformamide). The formulas are expressed as {[NH2(CH3)2]2[MIIGdIII2(HCOO)2(abtc)2]}n, (MII = Mn for 1 and Ni for 2). The common features of both HCPs are that two GdIII ions and one MII ion interconnected through abtc4‒ ligands to present "Hourglass"-type {MIIGdIII2} clusters, which further linked by HCOO‒ and abtc4‒ ligands to produce 3D (4,4,10)-connected topological frameworks. Magnetic results reveal that both 1 and 2 possess remarkable magnetocaloric effect (MCE) with the maximum -ΔSm values of 31.9 and 29.5 J·kg-1·K-1 at 3.0 K for an applied field of 70 kOe, respectively. Furthermore, the skeletons of two HCPs could be stable at least 310 ˚C supported by thermogravimetric (TG) analyses and in-situ variable-temperature powder X-ray diffraction (PXRD) patterns.

[Full Paper]
Shaowei Zhang, Peng Cheng
ChemPlusChem, May 04, 2016, DOI: 10.1002/cplu.201600143. Read article

Biodegradable Polysaccharides For Controlled Drug Delivery

Polysaccharides are ideal candidates for drug delivery and biomedical applications as they are easily obtained from natural sources. Furthermore, they can be subjected to a wide range of chemical and enzymatic reactions, have biocompatible and biodegradable properties and are inherently low in immunogenicity. Polysaccharides are potentially the materials of choice for the development of "smart" delivery systems which are capable of releasing, at the appropriate time and site of action, the encapsulated drugs. In this review, we will look at various aspects of crosslinking a polysaccharide either for a single polysaccharide or mixtures and also a hybrid natural/synthetic combination. We also focus on strategies of using these biodegradable polymers for controlled drug delivery. We further look at polysaccharide drug conjugates, the encapsulation of drug in hydrogels and aerogels and the formation of polysaccharide drug loaded nanoparticles by self-assembly.

[Review]
Pushpa Janarthanan, Anand Kumar Veeramachineni, Cally Owh, Xian Jun Loh
ChemPlusChem, May 04, 2016, DOI: 10.1002/cplu.201600112. Read article

Highly Luminescent Heterostructured Cu-Doped ZnS Nanocrystals for Application in Cancer Cell Labeling

We compare and analyze the structural characteristics of seed-mediated synthesis of heterostructured CuS-ZnS nanocrystals (NCs) and Cu-doped ZnS (ZnS:Cu) NCs synthesized by two different protocols. At high Cu dopant concentrations, segregated sub-clusters of ZnS and CuS are observed. The photoluminescence quantum yield of ZnS:Cu NCs is found to be ca. 50-80%, a value much higher than that of ZnS NCs (6%). Finally, these NCs are coated with a thin silica shell using (3-mercaptopropyl) triethoxysilane (MPS) in a reverse microemulsion in order to make them water-soluble. Cytotoxicity experiments show that these silica-coated NCs have greatly reduced toxicity on both cancerous HeLa and non-cancerous CHO (Chinese hamster ovary) cells. The labeling of cancerous HeLa cells is also demonstrated.

[Article]
Huixiang Ang, Michel Bosman, Muhammad Faizal B Zulkifli, Swee Kuan Yen, Anushya Hariharan, Thankiah Sudhaharan, Subramanian Tamil Selvan
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600415. Read article

Speciation and Structural Properties of Hydrothermal Solutions of Sodium and Potassium Sulfate Studied by Molecular Dynamics Simulations

Speciation and Structural Properties of Hydrothermal Solutions of Sodium and Potassium Sulfate Studied by Molecular Dynamics Simulations

The Back Cover picture illustrates the tendency of sodium sulfate to form large ionic clusters at elevated temperatures, whereas potassium sulfate shows significantly less clustering under equivalent conditions. In the mixed system, cluster formation decreases dramatically with the Na/(K+Na) ratio. More information can be found in the Full Paper by M. Steele-MacInnis and co-workers (DOI:10.1002/cphc.201600042).

[Cover Picture]
Joachim Reimer, Frédéric Vogel, Matthew Steele-MacInnis
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600406. Read article

Kinetics of Reactive Modules Adds Discriminative Dimensions for Selective Cell Imaging

Kinetics of Reactive Modules Adds Discriminative Dimensions for Selective Cell Imaging

The Inside Cover picture illustrates the principle of cell imaging under kinetic control, in which the temporal modulation of a control parameter P(t), and consequently the observable O(t), allows a kinetically filtered image to be extracted, revealing the distribution of only the targeted cell component. More information can be found in the Minireview by L. Jullien and co-workers (DOI: 10.1002/cphc.201500987).

[Cover Picture]
Jérôme Quérard, Thomas Le Saux, Arnaud Gautier, Damien Alcor, Vincent Croquette, Annie Lemarchand, Charlie Gosse, Ludovic Jullien
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600404. Read article

Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme

Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme

The Front Cover picture shows how information gathered from single-property optimizations can be exploited to effectively, efficiently, and rationally design novel compounds with multiple desired properties, especially when constraints are applicable. More information can be found in the Concept by F. De Vleeschouwer et al. (DOI: 10.1002/cphc.201501189).

[Cover Picture]
Freija De Vleeschouwer, Paul Geerlings, Frank De Proft
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600403. Read article

Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme

Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme

“Practical guidelines for the rational design of novel compounds exhibiting various desired properties are presented. To this end, several inverse design techniques based on the discrete best first search scheme, allowing for the simultaneous optimization of multiple properties, are introduced.…” This and more about the story behind the front cover can be found in the Concept at 10.1002/cphc.201501189.

[Cover Profile]
Freija De Vleeschouwer, Paul Geerlings, Frank De Proft
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600402. Read article

Photoswitched Cell Adhesion on Azobenzene-Containing Self-Assembled Films

Abstract: Stimuli-responsive surfaces that can regulate and control cell adhesion have attracted much attention for their great potential in diverse biomedical applications. Unlike those pH- and temperature-responsive surfaces, the photoswitching process requires no additional input of chemicals or thermal energy. Herein, we synthesize two different photoresponsive azobenzene films via chemisorption and electrostatic layer-by-layer (LbL) assembly techniques, respectively. The LbL film exhibits a relatively loose packing of azobenzene chromophores compared with the chemisorption film. Hence, the trans-to-cis isomerization ratio of azobenzene and the corresponding wettability changes of the LbL films are larger than those of the chemisorption films under UV light irradiation. The ability for cell adhesion on the LbL films decreases distinctly after UV light irradiation, while the ability on the chemisorption films decreases only a little for the dense packing of azobenzene chromophores. Interestingly, the ability for cell adhesion can be considerably increased on the rough substrate induced by photolithography and the inductive coupling plasma deep etching technique. For the chemisorption films on the rough substrate, the amount of cells that adhered also changes a little after UV light irradiation, while for the LbL films on the rough substrate, the amount of cells that adhered can decrease significantly after UV light irradiation.

[Article]
Qing Bian, Wenshuo Wang, Guoxiang Han, Yupeng Chen, Shutao Wang, Guojie Wang
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600362. Read article

Spectroscopic and Ab-Initio Investigation of C-H∙∙∙N Hydrogen Bonded Complexes of Fluorophenylacetylenes. Frequency Shifts and its Correlations

The C-H∙∙∙N hydrogen-bonded complexes between several fluorophenyacetylenes with ammonia and methylamine were characterized by the red-shift in the acetylenic C-H stretching vibration of the phenylacetylene moiety. These red-shifts were linearly correlated with the stabilization energies calculated at CCSD(T)/CBS//MP2-aug-cc-pVDZ. Analysis of various components of interaction energy indicates that the observed red-shifts were weakly correlated with the electrostatic component. The weaker linear correlation between frequency shifts and the electrostatic component between two data sets can perhaps be attributed to the marginal differences Stark tuning rate and zero-field shifts. On the other hand the induction and exchange repulsion components were linearly correlated. However, the dispersion component depends on the nature of the hydrogen bond acceptor and shows a quantum jump when the hydrogen bond acceptor is changed from ammonia to methylamine. The observed linear correlation between the red-shifts in the C -H stretching frequencies and the total stabilization energies is due to mutual cancellation of deviations from the linearity among various components.

[Article]
Arghya Dey, Sohidul Islam Mondal, Saumik Sen, G. Naresh Patwari
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600343. Read article

Phototaxis of Oil Droplets Comprising a Caged Fatty Acid Tightly Linked to Internal Convection

Phototaxis of Oil Droplets Comprising a Caged Fatty Acid Tightly Linked to Internal Convection

A photoactive oil droplet is prepared from a newly synthesized caged oleic acid. The droplet exhibits unidirectional motion toward a UV light source. The velocity of the UV-irradiated droplet increases non-linearly as a result of the formation of an inner convection structure during prolonged photolysis.

[Communication]
Kentaro Suzuki, Tadashi Sugawara
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600273. Read article

Janus all-cis-1,2,3,4,5,6-Hexafluorocyclohexane: A Molecular Motif for Aggregation-Induced Enhanced Polarization

Janus all‐cis‐1,2,3,4,5,6‐Hexafluorocyclohexane: A Molecular Motif for Aggregation‐Induced Enhanced Polarization

Never a dull moment: Collinear arrangement of highly polar molecules such as all-cis-1,2,3,4,5,6-hexafluorocyclohexane gives rise to large dipole moments in aggregates and are potential organic ferroelectric materials. Weak intermolecular forces such as C−H⋅⋅⋅F interactions are shown to favor uniaxial packing.

[Article]
Saied Md Pratik, Abdulrahiman Nijamudheen, Ayan Datta
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600262. Read article

Structural and Material Properties of Amyloid Aβ40/42 Fibrils

In this study, structural and mechanical properties of a series of models of Aβ42 (one- and two-fold) and Aβ40 (two- and three-fold) fibrils have been computed using all-atom molecular dynamics simulations. Based on the calculations of twist angle (θ) and periodicity (v=360d/θ) oligomers formed by 20,11, and 13 monomers were found to be the smallest realistic models of three-fold Aβ40, one-fold Aβ42 and two-fold Aβ42 fibrils, respectively. Our results predicted that the Aβ40 fibrils initially exist in two staggered conformations [STAG(+2) and STAG(+1)] and then undergo a [STAG(+2) [RIGHTWARDS ARROW] STAG(+1)]transformation in a size dependent manner.The length of the loop region consisting of the residues 23-29 shrinks with the elongation of both Aβ40 and Aβ42 fibrils. A comparison of the computed potential energy suggests that a two-fold Aβ40 aggregate is more stable than its three-fold counterpart and Aβ42 oligomers can exist only in one-fold conformation for aggregates more than 11 monomers in length. The computed Young's modulus and yield strengths of 50 GPa and 0.95 GPa respectively show that these aggregates possess excellent material properties.

[Article]
Mingyan Dong, Thomas Paul, Zachary Hoffmann, Kwaichow Chan, Dingkun Hu, Hongqi Ai, Prabhakar Rajeev
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600256. Read article

Tuning the electronic properties of the dative N-B bond with associated O-B interaction - the electron localizability indicator from X-ray wavefunction refinement

Despite the immense growth of interest in difluoroborate dyes, the nature of interactions of the boron atom within the N-BF2-O kernel is not yet fully understood. In this study, a set of real-space bonding indicators is used to quantify the electronic characteristics of the dative N-B bond in difluoroborate derivatives. Thereby, the Atoms in Molecules (AIM) partitioning scheme is complemented by the Electron Localizability Indicator (ELI-D) approach, both applied to experimental and theoretical electron-density distributions (X-ray constrained wavefunction fitting versus DFT calculations). Additionally, Fermi orbital analysis is introduced for small DFT-models to support and extend the findings for the BF2-carrying structures.

[Article]
Lilianna Checinska, Stefan Mebs, Borys Ośmiałowski, Anna Zakrzewska, Krzysztof Ejsmont, Miroslav Kohout
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600223. Read article

Solvent Effects on the Dynamic Polarizability and Raman Response of Hybrid Molecule-Metal Oxide Nanoparticles

There is current considerable interest in the properties of semiconducting metal oxide nanoparticle substrates because of their utility in surface-enhanced Raman scattering, dye-sensitized solar cells, and photo-catalysis. While the enhancement of Raman activities of molecules adsorbed on these nanoparticles is due to a large increase in the polarizability because of charge transfer from the molecule to the semiconducting nanoparticle, little is known about the factors responsible for modulating the polarizability, particularly the influence of the solvent. Consequently, we have carried out Monte Carlo simulations of several hybrids to study the solvent effect on the dynamic polarizabilities and electronic spectra. Our results indicate that the presence of the solvent induces a shift in the polarization response that is dependent on the identity of the hybrid. The observed enhancement can be attributed to both the resonant character of the excitation and the participation of the solvent in the charge redistribution. The methodology employed in this work could be very valuable in both identifying and developing metal oxides as novel molecular sensors.

[Article]
Yoelvis Orozco-Gonzalez, Pilarisetty Tarakeshwar, Sylvio Canuto, Vladimiro Mujica
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600164. Read article

Bioelectronic Interface Connecting Reversible Logic Gates Based on Enzyme and DNA Reactions

Here a bioelectronic interface based on biomolecule-modified electrodes has been designed to bridge reversible enzymatic logic gates with reversible DNA-based logic gates. The enzyme-based Fredkin gate with 3-input/3-output signals was connected to the DNA-based Feynman gate with 2-input/2-output signals - both representing logically reversible computing elements. In the reversible Fredkin gate the routing of two Data signals between two output channels was controlled by the third Control signal. The two Data output signals generated by the Fredkin gate were directed to two electrochemical cells responding to the output signals by releasing DNA molecules serving as the input signals for the next Feynman logic gate based on the DNA reacting cascade, producing in its turn two final output signals. The Feynman gate operated as the Controlled NOT gate (CNOT), where one of the input channels controlled a NOT operation on another channel. Both logic gates represented highly sophisticated combination of input-controlled signal-routing logic operations resulting in redirecting chemical signals in different channels and performing orchestrated computing processes. The biomolecular reaction cascade responsible for the signal-processing was realized by moving the solution from one reacting cell to another, including the reacting flow cells and electrochemical flow cells, which were organized in a specific network mimicking electronic computing circuitries.

[Article]
Nataliia Guz, Tatiana A Fedotova, Brian E Fratto, Orr Schlesinger, Lital Alfonta, Dmitry M Kolpashchikov, Evgeny Katz
ChemPhysChem, May 04, 2016, DOI: 10.1002/cphc.201600129. Read article

The Cell Surface Receptor CD44: NMR-Based Characterization of Putative Ligands

The Cell Surface Receptor CD44: NMR‐Based Characterization of Putative Ligands

Keep it in a back pocket: With the aim of finding an inhibitor of human cell surface receptor hCD44, the binding properties of its putative ligands were first evaluated with solution NMR spectroscopy. Apart from its natural ligand HA8 and the antibody DF1485, none of the putative ligands bound significantly to recombinant hCD44(21–178). However, fragment screening identified and validated a fragment hit that bound to a possibly ‘druggable’ back pocket of hCD44(21–178) that may have functional implications.

[Full Paper]
Carlo Baggio, Elisa Barile, Gianluigi Di Sorbo, Thomas J. Kipps, Maurizio Pellecchia
ChemMedChem, May 04, 2016, DOI: 10.1002/cmdc.201600039. Read article

N-Heterocyclic carbenes and parent cations: role of the scaffold on acidity, nucleophilicity, stability and hydrogen bond. An electrochemical evaluation and ab initio calculations

N-Heterocylic carbenes (NHCs) are widely used as organocatalysts. Their reactivity (and instability) is related to their basicity and nucleophilicity, which, in turn, are linked to their scaffold.NHCs can be generated by chemical deprotonation or electrochemical reduction of the parent azolium cation NHCH+.Cyclic voltammetry enables to determine the NHCH+ reduction potential, which is related to NHCH+ acidity, and NHC oxidation potential, which is related to NHC nucleophilicity. It was thus possible to order different NHCH+s and NHCs by acidity and nucleophilicity, respectively.A study on NHC stability was also carried out, in the absence and in the presence of acetic acid, in order to assess the possibility of coexistence of NHC and an acid in the same solution, opening the possibility of a cocatalysis.Finally, ab initio calculations confirmed the presence, in DMF, of hydrogen bonded NHCH+-NHC adducts which could influence the catalyst activity.

[Article]
Marta Feroci, Isabella Chiarotto, Francesca D'Anna, Fabrizio Gala, Renato Noto, Luigi Ornano, Giuseppe Zollo, Achille Inesi
ChemElectroChem, May 04, 2016, DOI: 10.1002/celc.201600187. Read article

Hybrid Spinel Oxides/N-Doped Reduced Graphene Oxide as Highly-Active Bifunctional Electrocatalysts for Oxygen Reduction/Evolution Reactions

Hybrid Spinel Oxides/N‐Doped Reduced Graphene Oxide as Highly‐Active Bifunctional Electrocatalysts for Oxygen Reduction/Evolution Reactions

Coming together: A Co3O4–MnCo2O4 (CMO)/N-doped reduced graphene oxide (N-rGO) nanocomposite electrocatalyst is developed by using a two-step synthetic method. The efficient combination of oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) active sites from CMO hybrid oxides and N-rGO, as well as the enhanced charge transfer from N-rGO, enhances the bifunctional activity for ORR/OER.

[Article]
Xiaobo He, Fengxiang Yin, Shuo Yuan, Ning Liu, Xiaofeng Huang
ChemElectroChem, May 04, 2016, DOI: 10.1002/celc.201600061. Read article

Spotlights on our sister journals: ChemBioChem 9/2016

Spotlights on our sister journals: ChemBioChem 9/2016

[News]

ChemBioChem, May 04, 2016, DOI: 10.1002/cbic.201680913. Read article

67th Mosbacher Kolloquium: Protein Design - From First Principles to Biomedical Applications

[Other]
Tessa Lühmann, Valerie Spieler
ChemBioChem, May 04, 2016, DOI: 10.1002/cbic.201600256. Read article

Inside Cover: Pro-oxidant and Antioxidant Effects in Photodynamic Therapy: Cells Recognise that Not All Exogenous ROS Are Alike (ChemBioChem 9/2016)

Inside Cover: Pro‐oxidant and Antioxidant Effects in Photodynamic Therapy: Cells Recognise that Not All Exogenous ROS Are Alike (ChemBioChem 9/2016)

The inside cover picture shows a cell that turns into a boxing ring when the photosensitizer redaporfin, supported by antioxidant inhibitors such as 2-metoxyestradiol, 3-amino-1,2,4-triazole, and buthionine sulfoximine (portrayed as assistants), is illuminated by near-IR light and generates reactive oxygen species that engage in combat against the antioxidant capacity of cancer cells. More information can be found in the full paper by L. G. Arnaut et al. on page 836 in Issue 9, 2016 (DOI: 10.1002/cbic.201500573).

[Cover Picture]
Helder T. Soares, Joana R. S. Campos, Lígia C. Gomes-da-Silva, Fábio A. Schaberle, Janusz M. Dabrowski, Luis G. Arnaut
ChemBioChem, May 04, 2016, DOI: 10.1002/cbic.201600233. Read article

Cover Picture: Fine-Tuning Covalent Inhibition of Bacterial Quorum Sensing (ChemBioChem 9/2016)

Cover Picture: Fine‐Tuning Covalent Inhibition of Bacterial Quorum Sensing (ChemBioChem 9/2016)

The cover picture shows schematically how the important quorum-sensing regulator LasR of the human pathogen Pseudomonas aeruginosa can be targeted with tailor-made covalent probes. A diverse array of electrophile-containing N-acylated homoserine lactones was prepared and evaluated for their ability to covalently modify LasR. Striking differences in activity were observed between the halogenated isothiocyanates. More information can be found in the full paper by M. M. Meijler et al on page 825 in Issue 9, 2016 l. (DOI: 10.1002/cbic.201500676).

[Cover Picture]
Neri Amara, Rachel Gregor, Josep Rayo, Rambabu Dandela, Erik Daniel, Nina Liubin, H. Marjo E. Willems, Anat Ben-Zvi, Bastiaan P. Krom, Michael M. Meijler
ChemBioChem, May 04, 2016, DOI: 10.1002/cbic.201600232. Read article

Exploring the Potential of Norbornene-Modified Mannosamine Derivatives for Metabolic Glycoengineering

Metabolic glycoengineering (MGE) allows the introduction of unnaturally modified carbohydrates into cells and their visualization through a bioorthogonal ligation reaction. E.g., alkenes have been used as reporters that can react in an inverse-electron-demand Diels-Alder reaction with tetrazines. Earlier, norbornenes were shown to be suitable dienophiles; however, they have so far not been applied for MGE. We synthesized two norbornene-modified mannosamine derivatives that differ in the stereochemistry at the norbornene (exo/endo linkage). Kinetic investigations revealed that the exo derivative reacts more than two times faster than the endo derivative. Through derivatization with 1,2-diamino-4,5-methylenedioxybenzene (DMB) we confirmed that both derivatives are accepted by cells and incorporated as sialic acids. In further MGE experiments the incorporated sugars were ligated to a fluorophore and visualized through confocal fluorescence microscopy and flow cytometry.

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Anne-Katrin Späte, Jeremias E. G. A. Dold, Ellen Batroff, Verena F. Schart, Daniel E. Wieland, Oliver R. Baudendistel, Valentin Wittmann
ChemBioChem, May 04, 2016, DOI: 10.1002/cbic.201600197. Read article

Surface binding of TOTAPOL assists structural investigations of amyloid fibrils by dynamic nuclear polarization NMR

Dynamic nuclear polarization (DNP) NMR can enhance sensitivity but often comes at the price of a substantial loss of resolution. Two major factors affect spectral quality, low temperature heterogeneous line broadening and paramagnetic relaxation enhancement (PRE) effects. Investigations by NMR, isothermal titration calorimetry (ITC) and electron paramagnetic resonance (EPR) revealed a novel substantial affinity of TOTAPOL to amyloid surfaces, very similar to the fluorescent dye Thioflavin-T (ThT). As a consequence, DNP spectra with remarkably good resolution and still reasonable enhancement could be obtained at very low TOTAPOL concentrations, typically 400 times lower than commonly employed. These spectra yielded several long-range constraints that were difficult to obtain without DNP. Our findings open new strategies for structural studies with DNP NMR on amyloids that can bind the biradical with similar affinity as ThT.

[Communication]
Madhu Nagaraj, Trent William Franks, Siavash Saeidpour, Tobias Schubeis, Hartmut Oschkinat, Christiane Ritter, Barth-Jan Van Rossum
ChemBioChem, May 04, 2016, DOI: 10.1002/cbic.201600185. Read article

Cytotoxic, antiangiogenic and antitelomerase activity of glucosyl- and acyl- resveratrol prodrugs and resveratrol sulfate metabolites

Resveratrol (RES) is a natural polyphenol with relevant and varied biological activity. However, its low bioavailability and rapid metabolism to its glucuronate and sulfate conjugates has opened a debate on the mechanisms underlying its bioactivity. At the same time, RES prodrugs are being developed to avoid these problems. We have synthesized a series of RES prodrugs and RES sulphate metabolites (RES-S) and evaluated their biological activity. RES glucosylated prodrugs (RES-Glc) were more cytotoxic in HT-29 and MCF-7 cells than RES itself whereas RES-S showed similar or higher cytotoxicity than RES. VEGF production was decreased by RES-Glc while RES-disulfate (RES-diS) diminished it even more than RES. Finally, RES-Glc and RES-diS inhibited hTERT gene expression to a higher extent than RES. In conclusion, resveratrol prodrugs could be promising candidates as anticancer drugs. In addition, RES-S have shown their own biological activity indicating they are not simply RES reservoirs

[Full Paper]
Eva Falomir, Ricardo Lucas, Pablo Peñalver, Rosa Martí-Centelles, Alexia Dupont, Alberto Zafra-Gómez, Miguel Carda, Juan Carlos Morales
ChemBioChem, May 04, 2016, DOI: 10.1002/cbic.201600084. Read article