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https://www.readbyqxmd.com/read/29454290/ligand-based-computer-aided-drug-design-reveals-new-tropomycin-receptor-kinase-a-trka-inhibitors
#1
Rand Shahin, Iman Mansi, Lubna Swellmeen, Tahani Alwidyan, Nabil Al-Hashimi, Yaser Al-Qarar'h, Omar Shaheen
Targeting tropomycin kinase A (TrkA) by small molecule inhibitors is considered as a promising strategy for treating several human cancers. To achieve this goal, a ligand based QSAR model was applied using the Discovery studio 4.5 (DS 4.5). Hence, a total list of 161 TrkA inhibitors was investigated. The TrkA inhibitors were extensively explored to detect their optimal physicochemical properties and pharmacophoric binding modes, which were converted into numeric descriptors and allowed to compete within the context of the Genetic Function Algorithm (GFA) approximations to find the subset of terms that correlates best with the activity...
January 13, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29454251/uv-absorption-spectrum-of-allene-radical-cations-in-solid-argon
#2
Chih-Hao Chin, Meng-Yeh Lin, Tzu-Ping Huang, Yu-Jong Wu
Electron bombardment during deposition of an Ar matrix containing a small proportion of allene generated allene cations. Further irradiation of the matrix sample at 385 nm destroyed the allene cations and formed propyne cations in solid Ar. Both cations were identified according to previously reported IR absorption bands. Using a similar technique, we recorded the ultraviolet absorption spectrum of allene cations in solid Ar. The vibrationally resolved progression recorded in the range of 266-237 nm with intervals of about 800 cm -1 was assigned to the A 2 E ← X 2 E transition of allene cations, and the broad continuum absorption recorded in the region of 229-214 nm was assigned to their B 2 A 1 ← X 2 E transition...
February 8, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29454246/screening-of-physicochemical-treatment-processes-for-reducing-toxicity-of-hair-care-products-wastewaters
#3
Elisa Dias de Melo, Ann Mounteer, Eduarda Reis, Ellen Costa, Alana Vilete
Toxicity reduction in wastewaters from small hair care products manufacturing companies using coagulation/flocculation/sedimentation or flotation, membrane separation and powdered activated charcoal adsorption was evaluated. Raw wastewater composition varied widely within and especially between companies, but all exhibited high acute toxicity to Daphnia similis (EC(I)50; 48 h < 0.02-0.33%). Coagulation with aluminum sulfate and polyaluminum chloride aided by cationic or anionic polymers, as well as filtration on ultra (UF) and nanofiltration (NF) membranes efficiently removed turbidity (>99%) and oil and grease (>99%) and all treated samples exhibited similar dissolved organic matter contents...
February 14, 2018: Journal of Environmental Management
https://www.readbyqxmd.com/read/29454114/mitochondria-targeting-mitochondrial-reactive-oxygen-species-with-mitochondriotropic-polyphenolic-based-antioxidants
#4
José Teixeira, Cláudia M Deus, Fernanda Borges, Paulo J Oliveira
Mitochondrial function and regulation of redox balance is fundamental in controlling cellular life and death pathways. Antioxidants have been used to counteract disruption of redox networks, normally associated with progressive loss of cell homeostasis and disease pathophysiology, although therapeutic success is limited mainly due to pharmacokinetic drawbacks. Attempts to improve mitochondrial function in a range of diseases spurred active drug discovery efforts. Currently, the most effective strategy to deliver drugs to mitochondria is the covalent link of lipophilic cations to the bioactive compound...
February 14, 2018: International Journal of Biochemistry & Cell Biology
https://www.readbyqxmd.com/read/29453179/enhanced-cr-vi-removal-from-acidic-solutions-using-biochar-modified-by-fe-3-o-4-sio-2-nh-2-particles
#5
Shunquan Shi, Jiakuan Yang, Sha Liang, Mingyang Li, Quan Gan, Keke Xiao, Jingping Hu
Fe 3 O 4 @SiO 2 -NH 2 magnetic particles with core-shell structure were attached on carboxylated biochar derived from phoenix tree leaves to synthesize a novel magnetic biochar for removing Cr(VI) ions from acidic solutions. FSEM, FTEM, XRD characterizations of the synthesized magnetic biochar revealed that the Fe 3 O 4 @SiO 2 -NH 2 magnetic particles distributed uniformly on the surface or macrospores of carboxylated biochar by strong chemical bonding. The Cr(VI) ions adsorption capacity of magnetic biochar was 27...
February 13, 2018: Science of the Total Environment
https://www.readbyqxmd.com/read/29453070/magnetic-zr-mofs-nanocomposites-for-rapid-removal-of-heavy-metal-ions-and-dyes-from-water
#6
Lijin Huang, Man He, Beibei Chen, Bin Hu
Amino-decorated Zr-based magnetic Metal-Organic Frameworks composites (Zr-MFCs) were prepared by a facile and efficient strategy. The nano-sized Fe 3 O 4 @SiO 2 core (about 15 nm) was coated with a shell of Zr-MOFs (about 5 nm) by means of in-situ growth. And, Fe 3 O 4 @SiO 2 @UiO-66 and its amino derivatives (Fe 3 O 4 @SiO 2 @UiO-66-NH 2 and Fe 3 O 4 @SiO 2 @UiO-66-Urea) were successfully prepared by using different precursors. The obtained Zr-MFCs were demonstrated to be efficient adsorbents for metal ions/organic dyes removal from aqueous solution, with high adsorption capacity and fast adsorption kinetics...
February 7, 2018: Chemosphere
https://www.readbyqxmd.com/read/29453024/simultaneous-determination-of-ibuprofen-and-its-metabolites-in-complex-equine-urine-matrices-by-gc-ei-ms-in-excretion-study-in-view-of-doping-control
#7
Emilia Waraksa, Marzena Wójtowicz-Zawadka, Dorota Kwiatkowska, Anna Jarek, Anna Małkowska, Robert Wrzesień, Jacek Namieśnik
A novel assay for the simultaneous determination of ibuprofen (IBU) and its four probable metabolites, 1-hydroxyibuprofen (1-OH IBU), 2-hydroxyibuprofen (2-OH IBU), 3-hydroxyibuprofen (3-OH IBU) and carboxyibuprofen (CBX IBU) in equine urine samples with the application of Gas Chromatography-Electron Ionization-Mass Spectrometry (GC-EI-MS) has been developed and elaborated. The new approach for sample preparation including minimizing matrix effects by the application of weak cation exchange solid-phase extraction together with strong cation exchange solid-phase extraction has been applied...
February 5, 2018: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/29452611/pmca2-pump-mutations-and-hereditary-deafness
#8
REVIEW
Mario Bortolozzi, Fabio Mammano
Hair cells of the inner ear detect sound stimuli, inertial or gravitational forces by deflection of their apical stereocilia. A small number of stereociliary cation-selective mechanotransduction (MET) channels admit K + and Ca 2+ ions into the cytoplasm promoting hair cell membrane depolarization and, consequently, neurotransmitter release at the cell basolateral pole. Ca 2+ influx into the stereocilia compartment is counteracted by the unusual w/a splicing variant of plasma-membrane calcium-pump isoform 2 (PMCA2) which, unlike other PMCA2 variants, increases only marginally its activity in response to a rapid variation of the cytoplasmic free Ca 2+ concentration ([Ca 2+ ] c )...
January 10, 2018: Neuroscience Letters
https://www.readbyqxmd.com/read/29452275/a-laser-activated-multifunctional-targeted-nanoagent-for-imaging-and-gene-therapy-in-a-mouse-xenograft-model-with-retinoblastoma-y79-cells
#9
Mingxing Wu, Haibo Xiong, Hongmi Zou, Meng Li, Pan Li, Yu Zhou, Yan Xu, Jia Jian, Fengqiu Liu, Hongyun Zhao, Zhigang Wang, Xiyuan Zhou
Retinoblastoma (RB) is the most common intraocular malignancy of childhood that urgently needs early detection and effective therapy methods. The use of nanosized gene delivery systems is appealing because of their highly adjustable structure to carry both therapeutic and imaging agents. Herein, we report a folic acid (FA)-modified phase-changeable cationic nanoparticle encapsulating liquid perfluoropentane (PFP) and indocyanine green (ICG) (FA-CN-PFP-ICG, FCNPI) with good plasmid DNA (pDNA) carrying capacity, favorable biocompatibility, excellent photoacoustic (PA) and ultrasound (US) contrast, enhanced gene transfection efficiency and therapeutic effect...
February 13, 2018: Acta Biomaterialia
https://www.readbyqxmd.com/read/29452138/exposure-to-low-level-of-lead-during-preweaning-period-increases-metallothionein-3-expression-and-dysregulates-divalent-cation-levels-in-the-brain-of-young-rats
#10
Abdur Rahman, Khalid M Khan, Muddanna S Rao
Lead (Pb) is a neurotoxic heavy metal, but the mechanism of its neurotoxicity is not clearly understood. Expression of metallothioneins (MTs) is induced in response to heavy metal exposure as a protective mechanism against heavy metal toxicity. There are several isoforms of MTs (MT-1 to 4), of which MT-3 is the neuron specific isoform, which also has neurite growth inhibitory effects. Whereas, the induction of MT-1 and 2 in response to Pb has been reported, the effect of Pb on the expression of MT-3 in the brain has not been documented...
February 13, 2018: Neurotoxicology
https://www.readbyqxmd.com/read/29452131/synergism-between-a-cell-penetrating-peptide-and-a-ph-sensitive-cationic-lipid-in-efficient-gene-delivery-based-on-double-coated-nanoparticles
#11
Ikramy A Khalil, Seigo Kimura, Yusuke Sato, Hideyoshi Harashima
We report on the development of a highly efficient gene delivery system based on synergism between octaarginine (R8), a representative cell penetrating peptide, and YSK05, a recently developed pH-sensitive cationic lipid. Attaching a high density of R8 on the surface of YSK05 nanoparticles (NPs) that contained encapsulated plasmid DNA resulted in the formation of positively charged NPs with improved transfection efficiency. To avoid the development of a net positive charge, we controlled the density and topology of the R8 peptide through the use of a two-step coating methodology, in which the inner lipid coat was modified with a low density of R8 which was then covered with an outer neutral YSK05 lipid layer...
February 13, 2018: Journal of Controlled Release: Official Journal of the Controlled Release Society
https://www.readbyqxmd.com/read/29451792/vibronic-coupling-analysis-of-the-ligand-centered-phosphorescence-of-gas-phase-gd-iii-and-lu-iii-9-oxo-phenalen-1-one-complexes
#12
Jiří Chmela, Jean-Francois Greisch, Michael E Harding, Wim Klopper, Manfred M Kappes, Detlef Schooss
The gas-phase laser-induced photoluminescence of cationic mononuclear gadolinium and lutetium complexes involving two 9-oxo-phenalen-1-one ligands is reported. Performing measurements at a temperature of 83 K enables to resolve vibronic transitions. Via comparison to Franck-Condon computations, the main vibrational contributions to the ligand-centered phosphorescence are determined to involve rocking, wagging, and stretching of the 9-oxophenalen-1-one-lanthanoid coordination in the low energy range, intraligand bending and stretching in the medium to high energy range, rocking of the carbonyl and methine groups, as well as C-H stretching beyond...
February 16, 2018: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29451789/solution-grown-sodium-bismuth-dichalcogenides-toward-earth-abundant-biocompatible-semiconductors
#13
Bryan A Rosales, Miles A White, Javier Vela
Many technologically relevant semiconductors contain toxic, heavily regulated (Cd, Pb, As) or relatively scarce (Li, In) elements, and often require high manufacturing costs. We report a facile, general, low-temperature, and size tunable (4-28 nm) solution phase synthesis of ternary APnE2 semiconductors based on Earth-abundant and biocompatible elements (A = Na, Pn = Bi, E = S or Se). The observed experimental band gaps (1.20-1.45 eV) fall within the ideal range for solar cells. Computational investigation of the lowest energy superstructures that result from 'coloring', caused by mixed cation sites present in their rock salt lattice agree with other better-known members of this family of materials...
February 16, 2018: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29451773/surface-cation-segregation-and-chromium-deposition-on-the-double-perovskite-oxide-prbaco2o5-%C3%AE
#14
Bo Wei, Michael Schroeder, Manfred Martin
The surface chemistry and the Cr tolerance ability of oxygen electrodes play a vital role in the performance and long-term stability of solid oxide cells (SOCs). In this paper, the surface cation segregations on the double perovskite oxide PrBaCo2O5+δ (PBCO) and its relationship with Cr deposition are reported. During high temperature annealing in an O2 atmosphere, the elements Ba and Co diffuse out of the lattice and form many BaO and Co3O4 precipitates on the surface, mainly located at grain boundaries. In the presence of volatile Cr species, the observation of BaCrO4 but not CoCr2O4 on a segregated PBCO surface reveals that the Cr deposition preferentially takes place on segregated BaO rather than on Co3O4 precipitates...
February 16, 2018: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29451582/adsorptive-removal-of-organic-dyes-from-aqueous-solution-by-a-zr-based-metal-organic-framework-effects-of-ce-iii-doping
#15
Ji-Min Yang, Rong-Jian Ying, Chun-Xiang Han, Qi-Tu Hu, Hui-Min Xu, Jian-Hui Li, Qiang Wang, Wei Zhang
Herein, we report the synthesis and characterization of Ce(iii)-doped UiO-66 nanocrystals, revealing their potential to efficiently remove organic dyes such as methylene blue (MB), methyl orange (MO), Congo red (CR), and acid chrome blue K (AC) from aqueous solutions. Specifically, the room-temperature adsorption capacities of Ce(iii)-doped UiO-66 equaled 145.3 (MB), 639.6 (MO), and 826.7 (CR) mg g -1 , exceeding those reported for pristine UiO-66 by 490, 270, and 70%, respectively. The above behavior was rationalized based on zeta potential and adsorption isotherm investigations, which revealed that Ce(iii) doping increases the number of adsorption sites and promotes π-π interactions between the adsorbent and the adsorbate, thus improving the adsorption capacity for cationic and anionic dyes and overriding the effect of electrostatic interactions...
February 16, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/29451348/synthesis-of-biaryls-via-hypervalent-iodine-tethered-sigmatropic-rearrangement
#16
Mitsuki Hori, Jing-Dong Guo, Tomoyuki Yanagi, Keisuke Nogi, Takahiro Sasamori, Hideki Yorimitsu
Metal-free dehydrogenative coupling of aryliodanes with phenols to afford 2-hydroxy-2'-iodobiaryls has been developed. This reaction proceeds via ligand exchange on the hypervalent iodine atom, followed by [3,3] sigmatropic rearrangement, to realize exclusive regioselectivity. This coupling, in combination with in situ oxidation by mCPBA, facilitates the convenient conversion of iodoarenes into the desired biaryls. The obtained biaryls have convertible iodo and hydroxy groups in close proximity, and are thus synthetically useful, as exemplified by the controlled syntheses of π-expanded furans and a substituted [5] helicene...
February 16, 2018: Angewandte Chemie
https://www.readbyqxmd.com/read/29451336/electronically-unsaturated-three-coordinated-aluminum-hydride-and-organoaluminum-cations
#17
Billa Prashanth, Mamta Bhandari, Satyam Ravi, K R Shamasundar, Sanjay Singh
New three coordinated and electronically unsaturated aluminum hydride [LAlH]+[HB(C6F5)3]- and aluminum methyl [LAlMe]+[MeB(C6F5)3]- cations have been prepared. The quantitative estimation of Lewis acidity by Gutmann-Beckett method reveals [LAlH]+[HB(C6F5)3]- to be better Lewis acid than B(C6F5)3 and AlCl3 making these compounds ideal catalysts for Lewis acid mediated reactions. To highlight that the work is of fundamental importance, catalytic hydroboration of aliphatic and aromatic aldehydes and ketones have been demonstrated...
February 16, 2018: Chemistry: a European Journal
https://www.readbyqxmd.com/read/29451289/multi-molecular-emission-of-a-cationic-pt-ii-complex-through-hydrogen-bonding-interactions
#18
Kaho Yamaguchi, Kazuma Yamawaki, Takuya Kimura, Junpei Kuwabara, Takeshi Yasuda, Yoshinobu Nishimura, Takaki Kanbara
The cationic Pt complexes with amide groups have been found to show dimer emission through hydrogen bonding interactions with counter anions even at low concentration. In order to investigate further details of dimer emission, we prepared three Pt complexes, Pt·B(C6F5)4, Pt·Cl, and Pt·PF6, whose counter anions possess different strengths of a hydrogen bonding acceptor. Hydrogen bonding interactions in the ground state and excited-state dynamics of the Pt complexes were evaluated by NMR analysis, temperature dependence, and kinetics of dimer emission...
February 16, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/29451134/a-new-route-to-gold-nanoflowers
#19
Ferenc Liebig, Ricky Henning, Radwan Sarhan, Claudia Prietzel, Matias Bargheer, Joachim Koetz
Catanionic vesicles spontaneously formed by mixing the anionic surfactant AOT with the cationic surfactant CTAB were used as a reducing medium to produce gold clusters, which are embedded well ordered into the template phase. The gold clusters can be used as seeds in the following growth process by adding ascorbic acid as a mild reducing component. When the ascorbic acid is added very slowly in an ice bath round-edged gold nanoflowers were produced. When the same experiments were performed at room temperature in presence of Ag+ ions sharp-edged nanoflowers can be synthesized...
February 16, 2018: Nanotechnology
https://www.readbyqxmd.com/read/29451029/screening-of-ionic-liquids-for-extraction-of-flavonoids-from-heather
#20
Paulina Dróżdż, Krystyna Pyrzynska
Room temperature ionic liquids are novel solvents with the specific properties that makes them of interest for application for extraction for a wide range of compounds. In this work extraction efficiency of flavonoids from heather flowers using ionic liquids based on imidazolium cation were evaluated and compared with organic solvents. It was found that the anion of ionic liquid significantly influence the extraction yields. Flavonoid content as well as antioxidant activity based on radical scavenging on 1,1-diphenul-2-pirylhydrazyl radicals and cupric reducing antioxidant capacity increased in the order: [Bmim]PF 6 < [Bmim]BF 4 < [Bmim]Cl...
February 16, 2018: Natural Product Research
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