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Naomi Ohbayashi, Kazutaka Murayama, Miyuki Kato-Murayama, Mutsuko Kukimoto-Niino, Tamami Uejima, Takayoshi Matsuda, Noboru Ohsawa, Shigeyuki Yokoyoma, Hiroshi Nojima, Mikako Shirouzu
Gefitinib is the molecular target drug for advanced non-small-cell lung cancer. The primary target of gefitinib is the positive mutation of epidermal growth factor receptor, but it also inhibits cyclin G-associated kinase (GAK). To reveal the molecular bases of GAK and gefitinib binding, structure analyses were conducted and determined two forms of the gefitinib-bound nanobody⋅GAK kinase domain complex structures. The first form, GAK_1, has one gefitinib at the ATP binding pocket, whereas the second form, GAK_2, binds one each in the ATP binding site and a novel binding site adjacent to the activation segment C-terminal helix, a unique element of the Numb-associated kinase family...
September 2018: ChemistryOpen
Estela Climent, Mandy Hecht, Heike Witthuhn, Kornelia Gawlitza, Knut Rurack
The synthesis, characterization, and application of mesoporous materials containing boron-dipyrromethene (BODIPY) moieties that allow the sensitive and selective detection of HgII in aqueous environments by fluorescence enhancement is reported. For this purpose, BODIPY dye I containing a thia-aza crown ether receptor as the fluorescent probe for the detection of HgII in aqueous environments is encapsulated into mesoporous materials to avoid self-quenching or aggregation in water. Determination of HgII is accomplished within a few seconds with high selectivity and sensitivity, reaching a limit of detection of 12 ppt...
September 2018: ChemistryOpen
Haleh H Haeri, Ramesh Duraisamy, Nicole Harmgarth, Phil Liebing, Volker Lorenz, Dariush Hinderberger, Frank T Edelmann
The electronic and molecular structures of the lithium and sodium complexes of 1,4-bis(2,6-diisopropylphenyl)-2,3-dimethyl-1,4-diazabutadiene (Me2 DADDipp ) were fully characterized by using a multi-frequency electron paramagnetic resonance (EPR) spectroscopy approach and crystallography, together with density functional theory (DFT) calculations. EPR measurements, using T 1 relaxation-time-filtered pulse EPR spectroscopy, revealed the diagonal elements of the A and g tensors for the metal and ligand sites...
September 2018: ChemistryOpen
Asim Idrees, Xuening Jiang, Gang Liu, Hao Luo, Guoqiang Jia, Qingyu Zhang, Lei Jiang, Xiangnan Li, Baomin Xu
Perovskite oxides with mixed electronic-ionic conduction are important catalysts for the oxygen reduction reaction in solid oxide fuel cells (SOFCs). Here, two cobalt-free perovskite oxides, LaFe0.8 Cu0.2 O3- δ (LFCuO) and BaFe0.8 Cu0.2 O3- δ (BFCuO), were synthesized and comparatively studied with respect to their phase structures, oxygen contents, chemical defects, thermal expansion coefficient (TEC), as well as electrical and electrochemical properties. Different structures and properties have been found for each oxide, which have been interpreted based on their tolerance factors and chemical defects...
September 2018: ChemistryOpen
Agnieszka Gonciarz, Marian Żuber, Jerzy Zwoździak
The nickel(II) complex with a tetradentate Schiff base ligand obtained by condensation of 1,3-propanediamine with salicylaldehyde (H2 salpn) was studied in a variety of solvents at room temperature. The product, that is, the N ', N ''-propylenebis(salicylaldiminato)nickel(II) ([Ni(salpn)]) complex, is brown in color in the solid state. The properties of the ligand and complex were characterized by elemental analysis, solubility in common solvents, molar conductivities, and ultraviolet (UV) and visible (Vis) spectroscopy...
September 2018: ChemistryOpen
Sergey Korchak, Salvatore Mamone, Stefan Glöggler
para -Hydrogen-induced polarization (PHIP) is a method to rapidly generate hyperpolarized compounds, enhancing the signal of nuclear magnetic resonance (NMR) experiments by several thousand-fold. The hyperpolarization of metabolites and their use as contrast agents in vivo is an emerging diagnostic technique. High degrees of polarization and extended polarization lifetime are necessary requirements for the detection of metabolites in vivo. Here, we present pulsed NMR methods for obtaining hyperpolarized magnetization in two metabolites...
September 2018: ChemistryOpen
Agnieszka Gonciarz, Marian Żuber, Jerzy Zwoździak
Invited for this month's cover picture is Dr. Agnieszka Gonciarz and her team. The team's cooperation began recently when they met at the Military University of Land Forces (MULF) in Wrocław (Poland). Previously, each team member had various experience, in which chemistry played a major role. Dr. A. Gonciarz conducted spectroscopic research on coordination compounds, Prof. J. Zwoździak is a well-known expert in the field of environmental protection, and Prof. M. Żuber is an expert in the application of chemistry in security sciences...
September 2018: ChemistryOpen
Henri Brunner, Takashi Tsuno
Solid-state structures, based on a Cambridge Structural Database (CSD) search, show that there is a Cα N/C'O cis attraction in the torsional system O cis C'Cα N of valine, causing a chirality chain. The Cα  configuration controls the chirality of the rotation around the C'-Cα bond, which in turn induces a distortion of the planar unit Cα C'(O)O to a flat asymmetric tetrahedron. Conformational "reactions" take place in an energy profile with respect to clockwise and counterclockwise rotation around the C'-Cα bond as well as stretching and flattening of the tetrahedron...
September 2018: ChemistryOpen
Eduardo L Silva, Sviatlana V Lamaka, Di Mei, Mikhail L Zheludkevich
The consumption of dissolved oxygen (DO) during the corrosion of commercially pure magnesium specimens was investigated by localized corrosion techniques. The concentration of oxygen and the local current density on the near-surface of magnesium were measured simultaneously by a micro-optode DO sensor and the scanning vibrating electrode technique (SVET), respectively. Diamond microelectrodes were also used for DO mapping. Significant DO depletion was found since the initial immersion time of Mg in NaCl 0.5 m, and a correlation could be established between DO consumption and areas of anodic and cathodic activity...
August 2018: ChemistryOpen
Kai Li, Hatem M Titi, Paula Berton, Robin D Rogers
Four porphyrinic ionic liquids and four higher melting salts (>100 °C) were synthesized as potential photosensitizers from highly symmetric porphyrins by introducing alkyl chains and exchanging anions to tune their solubility and singlet oxygen generation capability. Among the synthesized compounds was 5,10,15,20-tetra(4-dodecylpyridinum)porphyrin tetrakis-bis(trifluoromethylsulfonyl)-amide, a room-temperature ionic liquid that could be crystallized as a solvate with nitrobenzene.
August 2018: ChemistryOpen
Jacquelyn Tara Price, Weijue Gao, Pedram Fatehi
The search for a renewable substitute to petroleum-based products has fueled increasing research on lignin, an under-utilized product from pulping processes. In this work, lignin was copolymerized with acrylamide (AM) and diallyldimethylammonium chloride (DADMAC) under acidic conditions with Na2 S2 O8 as an initiator, generating a cationic water-soluble lignin-g-P(AM)-g-P(DADMAC) copolymer. The optimal reaction conditions, using a 5×4 factorial design experiment, were determined to be an AM/DADMAC/lignin molar ratio of 5...
August 2018: ChemistryOpen
Wenxiu Luo, Mengjiao Liu, Ting Yang, Xia Yang, Yi Wang, Haifeng Xiang
One of the greatest challenges in using fluorescent chemosensors for highly selective and sensitive transition-metal ions is finding an efficient and simple method for its synthesis. In this study, a highly efficient fluorescence chemosensor for ZnII was developed from N -Boc- L- proline modified 1,8-naphthyridine. The fluorescence intensity of the chemosensor was increased significantly only in the presence of ZnII ion which provided a perceived color change for rapid visual sensing, while other metal ions showed fluorescence quenching or little changes...
August 2018: ChemistryOpen
Maja Beus, Zrinka Rajić, Dusica Maysinger, Zvonimir Mlinarić, Maja Antunović, Inga Marijanović, Diana Fontinha, Miguel Prudêncio, Jana Held, Sureyya Olgen, Branka Zorc
We report the synthesis of SAHAquines and related primaquine (PQ) derivatives. SAHAquines are novel hybrid compounds that combine moieties of suberoylanilide hydroxamic acid (SAHA), an anticancer agent with weak antiplasmodial activity, and PQ, an antimalarial drug with low antiproliferative activity. The preparation of SAHAquines is simple, cheap, and high yielding. It includes the following steps: coupling reaction between primaquine and a dicarboxylic acid monoester, hydrolysis, a new coupling reaction with O -protected hydroxylamine, and deprotection...
August 2018: ChemistryOpen
Mohammad Ali Nowroozi, Benjamin de Laune, Oliver Clemens
Herein, we report the successful electrochemical fluorination and defluorination of schafarzikite-type compounds with the composition Fe0.5 m 0.5 Sb2 O4 (M=Mg or Co). We show that electrochemical methods can present a more controllable and less environmentally damaging route for fluorinating compounds in contrast to traditional methods that involve heating samples in F2 -rich atmospheres. The reactivity of the host lattices with fluoride during electrochemical fluorination makes this material an interesting candidate for fluoride-ion battery applications...
August 2018: ChemistryOpen
Tetsuo Umegaki, Yoshifumi Yamamoto, Qiang Xu, Yoshiyuki Kojima
This work reports the influence of the water/titanium alkoxide ratio during the preparation of titania-nickel composite particles on their morphology and catalytic activity toward the hydrolysis of ammonia borane. The titania-nickel composite particle catalysts were fabricated by using a sol-gel method, followed by an activation process in aqueous solution containing sodium borohydride and ammonia borane. From the scanning electron microscopy images and pore-size distributions calculated from nitrogen sorption data, the particle dispersion was significantly enhanced at ratios above 6000, and increased with increasing water/titanium alkoxide ratio...
August 2018: ChemistryOpen
Mauro Lapelosa, Oscar Burrone, Walter Rocchia
Antibodies binding to antigens present on the dengue virus (DENV) represent the main defense mechanism of the host organism against the pathogen. Among the antibodies elicited by DENV and that bind to DII of protein E, EDE1-C8 can bind all DENV serotypes. Our analysis reveals the key residues in this interaction as well as structurally conserved hydrogen bonds located at the binding interface. They stabilize the dengue antigen-antibody complex among the EDE1 group of antibodies (Abs). Combining structural alignments with molecular dynamics simulations in the EDE1 Abs, we identified the critical elements that provide a major energetic contribution to the association of antigens from protein E with Abs...
August 2018: ChemistryOpen
Alowasheeir Azhar, Mohamed B Zakaria, El-Zeiny M Ebeid, Toyohiro Chikyow, Yoshio Bando, Abdulmohsen Ali Alshehri, Yousef Gamaan Alghamdi, Ze-Xing Cai, Nanjundan Ashok Kumar, Jianjian Lin, Hansu Kim, Yusuke Yamauchi
Herein, we report a novel method for the formation of hollow Prussian blue analogue (CoFe-PBA) nanocubes, using spherical silica particles as sacrificial templates. In the first step, silica cores are coated by a CoFe-PBA shell and then removed by etching with hydrofluoric acid (HF). The cubic shape of CoFe-PBA is well-retained even after the removal of the silica cores, resulting in the formation of hollow CoFe-PBA cubes. The specific capacity of the hollow CoFe-PBA nanocubes electrodes is about two times higher than that of solid CoFe-PBA nanocubes as storage materials for sodium ions...
August 2018: ChemistryOpen
Varun Chaudhary, Yaoying Zhong, Harshida Parmar, Vinay Sharma, Xiao Tan, Raju V Ramanujan
We report an environmentally benign and cost-effective method to produce Fe and Co magnetic metal nanoparticles as well as the Fe/Cao and Co/CaO nanocomposites by using a novel, dry mechanochemical process. Mechanochemical milling of metal oxides with a suitable reducing agent resulted in the production of magnetic metal nanoparticles. The process involved grinding and consequent reduction of low-costing oxide powders, unlike conventional processing techniques involving metal salts or metal complexes. Calcium granules were used as the reducing agent...
August 2018: ChemistryOpen
Taro Nishide, Satoko Hayashi, Waro Nakanishi
The dynamic and static nature of various neutral hydrogen bonds (nHBs) is elucidated with quantum theory of atoms-in-molecules dual functional analysis (QTAIM-DFA). The perturbed structures generated by using the coordinates derived from the compliance force constants ( Cij ) of internal vibrations are employed for QTAIM-DFA. The method is called CIV. The dynamic nature of CIV is described as the "intrinsic dynamic nature", as the coordinates are invariant to the choice of the coordinate system. nHBs are, for example, predicted to be van der Waals (H2 Se-✶-HSeH; ✶=bond critical point), t -HBnc ( typical -HBs with no covalency: HI-✶-HI), t -HBwc ( t -HBs with covalency: H2 C=O-✶-HI), CT-MC [molecular complex formation through charge transfer (CT): H2 C=O-✶-HF], and CT-TBP (trigonal bipyramidal adduct formation through CT: H3 N-✶-HI) in nature...
August 2018: ChemistryOpen
Taro Nishide, Satoko Hayashi, Waro Nakanishi
Invited for this month's cover picture is Professor Satoko Hayashi's group from the Faculty of Systems Engineering at Wakayama University (Japan). The cover picture shows Japanese lanterns for the Bon festival dance dangling on two ropes, and several molecular graphs with contour maps for hydrogen bonds (HBs) emerging from the lanterns. The curves of the ropes may correspond to the Δ E (energy of formation) and C ij (compliance constant) values for HBs, for which the product will be constant. Read the full text of their Full Paper at https://doi...
August 2018: ChemistryOpen
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