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Ye Yuan, Jian-Feng Yan, Da-Qiang Lin, Bing-Wei Mao, Yao-Feng Yuan
A novel series of 1, 2, 3-substituted ferrocene-based wires 1a-2a and 4b-5b have been synthesized using iterative Pd-mediated Sonogashira cross-coupling methodology.The molecular structures of 2a and 3b were determined by single-crystal X-ray analysis.Electrochemical data showed that there was a strong electronic communication among the ferrocenyl moieties in 1b-5b. The UV absorption spectra indicated that replacing 1, 1'-substituted ferrocene unit with 1, 2, 3-substituted ferrocene moiety causes delocalization of electrons in the extended π orbitals...
December 13, 2017: Chemistry: a European Journal
Uma Devi Bommu, Kranthi Kumar Konidala, Rishika Pamanji, Suneetha Yeguvapalli
The rate-limiting enzyme cyclooxygenase-2 (COX-2) is considered as an insightful prognostic target for non-small cell lung cancer (NSCLC) therapy. Now, administration and prolonged utilization of selective COX-2 inhibitors (COXIBs) towards moderating the NSCLC has been associated with different side effects. In the present study, we focused on the structure-based drug repositioning approaches for predicting therapeutic potential de novo candidates for human COX-2. Due to discrepancies in the eminence of x-ray diffraction structures, creates a big barrier in drug discovery approach...
December 13, 2017: Interdisciplinary Sciences, Computational Life Sciences
Mala Mukhopadhyay, S Hazra
Structures of Langmuir-Schaefer (LS) monolayers of thiol-coated Au-nanoparticles (DT-AuNPs) deposited on H-terminated and OTS self-assembled Si substrates (of different hydrophobic strength and stability) and their evolution with time under ambient conditions, which plays an important role for their practical use as 2D-nanostructures over large areas, were investigated using the X-ray reflectivity technique. The strong effect of substrate surface energy (γ) on the initial structures and the competitive role of room temperature thermal energy (kT) and the change in interfacial energy (Δγ) at ambient conditions on the evolution and final structures of the DT-AuNP LS monolayers are evident...
December 13, 2017: Physical Chemistry Chemical Physics: PCCP
Haiying Wang, Bo Zhang, Xuechao Yan, Shuai Guo
Four pyridine-bridged bis(1,2,3-triazoles) A/B and C/D have been prepared by "click" reactions. Methylations/ethylations of A/B and C/D employing Meerwein's salts led to the formation of the corresponding dicationic salts 1/2 and 3/4 with pyridine moieties surviving from the alkylations. Interestingly, the reactions of "N-linked" salts 1/2 with K2CO3 in the presence of elemental sulfur did not yield the mesoionic carbene-sulfur betaine adducts but unexpectedly afforded 1,5-disubstituted triazoles 5/6, which may produce pyridine thioaldehydes as by-products...
December 13, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
Pavan P K Sandhu, Izabelle M Gindri, Danyal A Siddiqui, Danieli C Rodrigues
In the present work, dicationic imidazolium-based ionic liquids (ILs) were investigated as multi-functional coatings on a zirconia (ZrO₂) surface to prevent biofilm formation and enhance the wear performance of zirconia while maintaining the material's compatibility with host cells. ILs containing phenylalanine and methionine were synthesized and deposited on zirconia. Intermolecular interactions driving IL deposition on zirconia were studied using X-ray photoelectron spectroscopy (XPS). Anti-biofilm activity and cell compatibility were evaluated in vitro after one and seven days, and wear performance was tested using a pin-on-disk apparatus...
December 13, 2017: Journal of Functional Biomaterials
Giulio Poli, Carlotta Granchi, Mohamed Aissaoui, Filippo Minutolo, Tiziano Tuccinardi
Inhibitors of human lactate dehydrogenase (hLDH5)-the enzyme responsible for the conversion of pyruvate to lactate coupled with oxidation of NADH to NAD⁺-are promising therapeutic agents against cancer because this enzyme is generally found to be overexpressed in most invasive cancer cells and is linked to their vitality especially under hypoxic conditions. Consequently, significant efforts have been made for the identification of small-molecule hLDH5 inhibitors displaying high inhibitory potencies. X-ray structure of hLDH5 complexes as well as molecular modeling studies contribute to identify and explain the main binding modes of hLDH5 inhibitors reported in literature...
December 13, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Shujahadeen B Aziz
In this work, copper (Cu) nanoparticles with observable surface plasmonic resonance (SPR) peaks were synthesized by an in-situ method. Chitosan host polymer was used as a reduction medium and a capping agent for the Cu nanoparticles. The surface morphology of the samples was investigated through the use of scanning electron micrograph (SEM) technique. Copper nanoparticles appeared as chains and white specks in the SEM images. The strong peaks due to the Cu element observed in the spectrum of energy dispersive analysis of X-rays...
December 13, 2017: Nanomaterials
Xiaoxiao Huang, Shuchen Sun, Ganfeng Tu, Shuaidan Lu, Kuanhe Li, Xiaoping Zhu
Nanocrystalline titanium diboride (TiB₂) ceramics films were prepared on a high purity graphite substrate via chemical vapor deposition (CVD). The substrate was synthesized by a gas mixture of TiCl₄, BCl₃, and H₂ under 1000 °C and 10 Pa. Properties and microstructures of TiB₂ films were also examined. The as-deposited TiB₂ films had a nano-sized grain structure and the grain size was around 60 nm, which was determined by X-ray diffraction, field emission scanning electron microscopy, and transmission electron microscopy...
December 13, 2017: Materials
Julie E Dalziel, Wayne Young, Catherine M McKenzie, Neill W Haggarty, Nicole C Roy
Little is known about how milk proteins affect gastrointestinal (GI) transit, particularly for the elderly, in whom digestion has been observed to be slowed. We tested the hypothesis that GI transit is faster for whey than for casein and that this effect is accentuated with hydrolysates, similar to soy. Adult male rats (18 months old) were fed native whey or casein, hydrolyzed whey (WPH) or casein (CPH), hydrolyzed blend (HB; 60% whey:40% casein), or hydrolyzed soy for 14 days then treated with loperamide, prucalopride, or vehicle-control for 7 days...
December 13, 2017: Nutrients
Kartick Lal Bhowmik, Animesh Debnath, Ranendu Kumar Nath, Biswajit Saha
This study reports adsorptive removal of Cr(VI) by magnetic manganese ferrite and manganese oxide nano-particles (MnF-MO-NPs) composite from aqueous media. The X-ray diffraction pattern of MnF-MO-NPs revealed a polycrystalline nature with nanoscale crystallite size. The prepared adsorbent with high Brunauer-Emmett-Teller specific surface area of 100.62 m2/g and saturation magnetization of 30.12 emu/g exhibited maximum Cr(VI) removal at solution pH 2.0 and was easily separated from water under an external magnetic field...
December 2017: Water Science and Technology: a Journal of the International Association on Water Pollution Research
Wenmin Cai, Jiajun Chen, Qingwei Wang, Meng Wei
Presently, the large amount of industrial leaded wastewater creates a great challenge to both environmental governance and wastewater recycling. Lead complexes in washed water must be removed mostly before the washed water can be recycled. This paper reports the mechanism and factors of removing Pb complexes in simulated washed water by the sulfide precipitation method. The reaction time, sodium sulfide dosage, pH, and polymeric aluminum chloride (PAC) dosage were analyzed and the optimal conditions were explored...
December 2017: Water Science and Technology: a Journal of the International Association on Water Pollution Research
Mitsutaka Yamaguchi, Yuto Nagao, Koki Ando, Seiichi Yamamoto, Makoto Sakai, Raj Kumar Parajuli, Kazuo Arakawa, Naoki Kawachi
A feasibility study on the imaging of monochromatic carbon-ion beams for carbon-ion therapy was performed. The evaluation was based on Monte Carlo simulations and beam-irradiation experiments, using a pinhole X-ray camera, which measured secondary electron bremsstrahlung (SEB). The simulation results indicated that the trajectories of the carbon-ion beams with injection energies of 278, 249 and 218 MeV/u in a water phantom, were clearly imaged by measuring the SEB with energies from 30 to 60 keV, using a pinhole camera...
December 13, 2017: Physics in Medicine and Biology
Alexandra M Binder, Camila Corvalan, Verónica Mericq, Ana Pereira, José Luis Santos, Steve Horvath, John Shepherd, Karin B Michels
Epigenetic age is an indicator of biological aging, capturing the impact of environmental and behavioral influences across time on cellular function. Deviance between epigenetic age and chronological age (AgeAccel) is a predictor of health. Pubertal timing has similarly been associated with cancer risk and mortality rate among females. We examined the association between AgeAccel and pubertal timing and adolescent breast composition in the longitudinal Growth and Obesity Cohort Study. AgeAccel was estimated in whole blood using the Horvath method at breast Tanner 2 (B2) and 4 (B4)...
December 13, 2017: Epigenetics: Official Journal of the DNA Methylation Society
Eman Abd-Elrasheed, Sara Nageeb El-Helaly, Manal M El-Ashmoony, Salwa Salah
Intranasal Zaleplon solid dispersion was formulated to enhance the solubility, bioavailability and deliver an effective therapy. Zaleplon belongs to Class II drugs, and undergoes extensive first-pass metabolism after oral absorption exhibiting 30% bioavailability. A 23full factorial design was chosen for the investigation of solid dispersion formulations. The effects of different variables include drug to carrier ratio (1:1 and 1:2), carrier type (polyethylene glycol 4000 and poloxamer 407), and preparation method (solvent evaporation and freeze drying) on different dissolution parameters were studied...
December 13, 2017: Drug Development and Industrial Pharmacy
Eskandar Moghimipour, Farid Abedin Dorkoosh, Mohsen Rezaei, Maryam Kouchak, Jafar Fatahiasl, Kambiz Ahmadi Angali, Zahra Ramezani, Mohsen Amini, Somayeh Handali
The aim of the present research was to evaluate the impact of coating layers on release profile from enteric coated dosage forms. Capsules were coated with Eudragit FS 30D using dipping method. The drug profile was evaluated in both phosphate buffer and Hank's solutions. Utilization X-ray imaging, gastrointestinal transmission of enteric coated capsules was traced in rats. According to the results, no release of the drug was found at pH 1.2 and the extent of release drug in pH 6.8 medium was decreased by adding the coating layers...
December 13, 2017: Drug Development and Industrial Pharmacy
Jia Lu, Asim Bera, Sudershan R Gondi, Kenneth Dale Westover
KRAS switch loop movements play a crucial role in regulating RAS signaling and alteration in these sensitive dynamics are a principal mechanism through which disease-associated RAS mutations lead to aberrant RAS activation. Prior studies suggest that despite high sequence similarity, the switches in KRAS are more dynamic than HRAS. We solved x-ray crystal structures of the rare tumorigenic KRAS mutants KRASD33E, in switch 1 (SW1), and KRASA59G, in switch 2 (SW2), bound to GDP and found these adopt nearly identical, open SW1 conformations as well as altered SW2 conformations...
December 13, 2017: Biochemistry
Tiago Pacheco Camargo, Ademir Neves, Rosely A Peralta, Cláudia Chaves, Elene C P Maia, Edgar H Lizarazo-Jaimes, Dawidson A Gomes, Tiago Bortolotto, Douglas R Norberto, Hernán Terenzi, David L Tierney, Gerhard Schenk
Herein, we report the synthesis and characterization of two dinuclear FeIIIZnII complexes [FeIIIZnIILP1] (1) and [FeIIIZnIILP2] (2), in which LP1 and LP2 are conjugated systems containing one and two pyrene groups, respectively, connected via the diamine -HN(CH2)4NH- spacer to the well-known N5O2-donor H2L ligand (H2L = 2-bis{[(2-pyridylmethyl)aminomethyl]-6-[(2-hydroxybenzyl)(2-pyridylmethyl)]aminomethyl}-4-methylphenol). The complex [FeIIIZnIIL1] (3), in which H2L was modified to H2L1, with a carbonyl group attached to the terminal phenol group, was included in this study for comparison purposes...
December 13, 2017: Inorganic Chemistry
Shinya Tsukada, Kenji Ohwada, Hidehiro Ohwa, Shigeo Mori, Seiji Kojima, Naohiko Yasuda, Hikaru Terauchi, Yukikuni Akishige
Relaxor ferroelectrics show substantial responses to electric fields. The key difference from normal ferroelectrics is a temperature-dependent inhomogeneous structure and its dynamics. The lead-based complex perovskite Pb(In1/2Nb1/2)O3 is an intriguing system in which the inhomogeneous structure can be controlled by thermal treatment. Herein, we report investigations of the phase transitions in single crystals of Pb(In1/2Nb1/2)O3 via changing the degree of randomness in which In and Nb occupy the B site of the ABO3 perovskite structure...
December 13, 2017: Scientific Reports
Wenchao Ma, Terrence Wenga, Nan Zhang, Guanyi Chen, Beibei Yan, Zhihua Zhou, Xiao Wu
Municipal solid waste (MSW) incineration is widely adopted as a waste management strategy and for the energy production. However, this technology experience grave deposition and corrosion of the boiler tubes due to high chlorine (~1.09wt.%) and alkali metal (Na, K) content in MSW. Little is known about the concentration profile of these corrosive elements in the deposits at different boiler locations. Therefore, a full-scale experimental investigation was conducted to determine the concentration profile of Cl, K, Na, S, and Ca in the deposits at pre-protector and compare with those at 3rd superheater during MSW combustion at a 36 MWe waste incineration plant (WIP) in Chengdu, China...
December 13, 2017: Scientific Reports
Haowei Zhang, Zhen Yang, Brian Nlong Zhao, Guigen Li
Asymmetric Mannich-type reaction between chiral N-phosphonyl imines and azlactones (oxazol-5(4H)-ones) has been established under convenient conditions at room temperature. The reaction was performed without using any bases, additives or catalysts to achieve up to excellent chemical yields and diastereoselectivity for 32 examples. The α-quaternary syn-α, β-diamino acid products were purified simply by washing the crude mixtures with co-solvents, following the group-assisted purification (GAP) chemistry/technology, without involving traditional chromatography or recrystallization methods...
December 13, 2017: Journal of Organic Chemistry
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