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https://www.readbyqxmd.com/read/28544909/can-human-allergy-drug-fexofenadine-an-antagonist-of-histamine-h1-receptor-be-used-to-treat-dog-and-cat-homology-modeling-docking-and-molecular-dynamic-simulation-of-three-h1-receptors-in-complex-with-fexofenadine
#1
Safaa Sader, Jun Cai, Anna C G Muller, Chun Wu
Fexofenadine, a potent antagonist to human histamine 1 (H1) receptor, is a non-sedative third generation antihistamine that is widely used to treat various human allergic conditions such as allergic rhinitis, conjunctivitis and atopic dermatitis. Encouragingly, it's been successfully used to treat canine atopic dermatitis, this supports the notion that it might have a great potential for treating other canine allergic conditions and other mammal pets such as dog. Regrettably, while there is a myriad of studies conducted on the interactions of antihistamines with human H1 receptor, the similar studies on non-human pet H1 are considerably scarce...
May 17, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28544486/impact-of-hydrogen-bonding-on-the-susceptibility-of-peptides-to-oxidation
#2
Bun Chan, Damian Moran, Christopher J Easton, Leo Radom
The tendency of peptides to be oxidized is intimately connected with their function and even their ability to exist in an oxidative environment. Here we report high-level theoretical studies that show that hydrogen bonding can alter the susceptibility of peptides to oxidation, with complexation to a hydrogen-bond acceptor facilitating oxidation, and vice versa, impacting the feasibility of a diverse range of biological processes. It can even provide an energetically viable mechanistic alternative to direct hydrogen-atom abstraction...
May 23, 2017: Chemistry, An Asian Journal
https://www.readbyqxmd.com/read/28538982/association-of-late-adolescent-personality-with-risk-for-subsequent-serious-mental-illness-among-men-in-a-swedish-nationwide-cohort-study
#3
Joseph F Hayes, David P J Osborn, Glyn Lewis, Christina Dalman, Andreas Lundin
Importance: Understanding of personality as an independent risk factor for serious mental illness (SMI) remains limited. Recently, overlap between the polygenic basis for specific personality traits and specific SMIs has been identified. Objective: To determine the association of the adolescent personality domains of social maturity, mental energy, and emotional stability with later diagnosis of SMI. Design, Setting, and Participants: This longitudinal cohort study enrolled Swedish male military conscripts aged 18 or 19 years from January 1, 1974, through December 31, 1997...
May 24, 2017: JAMA Psychiatry
https://www.readbyqxmd.com/read/28526795/exploring-a-possible-link-between-the-intestinal-microbiota-and-feed-efficiency-in-pigs
#4
Ursula M McCormack, Tânia Curião, Stefan G Buzoianu, Maria L Prieto, Tomas Ryan, Patrick Varley, Fiona Crispie, Elizabeth Magowan, Barbara U Metzler-Zebeli, Donagh Berry, Orla O'Sullivan, Paul D Cotter, Gillian E Gardiner, Peadar G Lawlor
Feed efficiency (FE) is critical in pig production for both economic and environmental reasons. As the intestinal microbiota plays an important role in energy harvest, it is likely to influence FE. Our aim was therefore to characterize the intestinal microbiota of pigs ranked as low, medium and high residual feed intake (RFI; a metric for FE), where genetic, nutritional and management effects were minimized, in order to explore a possible link between the intestinal microbiota and FE. Eighty one pigs were ranked on RFI between weaning and day 126 post-weaning, and 32 were selected as the extremes in RFI (12 low, 10 medium, 10 high)...
May 19, 2017: Applied and Environmental Microbiology
https://www.readbyqxmd.com/read/28497689/high-performance-li-ion-capacitor-based-on-an-activated-carbon-cathode-and-well-dispersed-ultrafine-tio2-nanoparticles-embedded-in-mesoporous-carbon-nanofibers-anode
#5
Cheng Yang, Jin-Le Lan, Wen-Xiao Liu, Yuan Liu, Yun-Hua Yu, Xiao-Ping Yang
A novel Li-ion capacitor based on an activated carbon cathode and a well-dispersed ultrafine TiO2 nanoparticles embedded in mesoporous carbon nanofibers (TiO2@PCNFs) anode was reported. A series of TiO2@PCNFs anode materials were prepared via a scalable electrospinning method followed by carbonization and a postetching method. The size of TiO2 nanoparticles and the mesoporous structure of the TiO2@PCNFs were tuned by varying amounts of tetraethyl orthosilicate (TEOS) to increase the energy density and power density of the LIC significantly...
May 22, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28492620/novel-red-phosphors-kbaeu-xo4-3-x-mo-w-show-high-color-purity-and-high-thermostability-from-a-disordered-chained-structure
#6
G Q Wang, X H Gong, Y J Chen, J H Huang, Y F Lin, Z D Luo, Y D Huang
Two novel red phosphors KBaEu(XO4)3 (X = Mo, W) have been synthesized by high-temperature solid-state reactions and the crystal structures were determined for the first time. Single-crystal X-ray diffraction data reveal that their space groups are C2/c. The crystalline structure is constituted of K/BaO8 distorted square antiprisms and distorted EuO8 polyhedra which form chains lying along the c-axis and two kinds of distorted XO4 tetrahedra. This high disorder of K/Ba which might lower the crystal field symmetry around Eu(3+) results in the high purity of red emission around 615 nm originating from (5)D0 → (7)F2 transition under near-ultraviolet (NUV) excitation...
May 11, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28486847/the-effects-of-common-footwear-on-stance-phase-mechanical-properties-of-the-prosthetic-foot-shoe-system
#7
Matthew J Major, Joel Scham, Michael Orendurff
BACKGROUND: Prosthetic feet are prescribed based on their mechanical function and user functional level. Subtle changes to the stiffness and hysteresis of heel, midfoot, and forefoot regions can influence the dynamics and economy of gait in prosthesis users. However, the user's choice of shoes may alter the prosthetic foot-shoe system mechanical characteristics, compromising carefully prescribed and rigorously engineered performance of feet. OBJECTIVES: Observe the effects of footwear on the mechanical properties of the prosthetic foot-shoe system including commonly prescribed prosthetic feet...
May 1, 2017: Prosthetics and Orthotics International
https://www.readbyqxmd.com/read/28473200/thermal-desorption-comprehensive-two-dimensional-gas-chromatography-coupled-to-variable-energy-electron-ionization-time-of-flight-mass-spectrometry-for-monitoring-subtle-changes-in-volatile-organic-compound-profiles-of-human-blood
#8
Lena M Dubois, Katelynn A Perrault, Pierre-Hugues Stefanuto, Stefan Koschinski, Matthew Edwards, Laura McGregor, Jean-François Focant
Blood is a matrix with high potential for forensic investigations and human rescue. Its volatile signature can be used in search exercises to locate injured or deceased individuals. Little is known, however, about the volatile organic compound (VOC) profile of blood, except that it is complex and varies while blood ages. In the present study, we used thermal desorption (TD) and comprehensive two-dimensional gas chromatography (GCxGC) coupled to variable-energy electron ionization time-of-flight mass spectrometry (TOFMS) to monitor VOC signatures of human blood...
April 13, 2017: Journal of Chromatography. A
https://www.readbyqxmd.com/read/28440912/performance-of-in-silico-tools-for-the-evaluation-of-p16ink4a-cdkn2a-variants-in-cagi
#9
Marco Carraro, Giovanni Minervini, Manuel Giollo, Yana Bromberg, Emidio Capriotti, Rita Casadio, Roland Dunbrack, Lisa Elefanti, Pietro Fariselli, Carlo Ferrari, Julian Gough, Panagiotis Katsonis, Emanuela Leonardi, Olivier Lichtarge, Chiara Menin, Pier Luigi Martelli, Abhishek Niroula, Lipika R Pal, Susanna Repo, Maria Chiara Scaini, Mauno Vihinen, Qiong Wei, Qifang Xu, Yuedong Yang, Yizhou Yin, Jan Zaucha, Huiying Zhao, Yaoqi Zhou, Steven E Brenner, John Moult, Silvio C E Tosatto
Correct phenotypic interpretation of variants of unknown significance for cancer-associated genes is a diagnostic challenge as genetic screenings gain in popularity in the next-generation sequencing era. The Critical Assessment of Genome Interpretation (CAGI) experiment aims to test and define the state of the art of genotype-phenotype interpretation. Here, we present the assessment of the CAGI p16INK4a challenge. Participants were asked to predict the effect on cellular proliferation of 10 variants for the p16INK4a tumor suppressor, a cyclin-dependent kinase inhibitor encoded by the CDKN2A gene...
April 25, 2017: Human Mutation
https://www.readbyqxmd.com/read/28424571/metabolic-vulnerability-in-the-neurodegenerative-disease-glaucoma
#10
REVIEW
Denise M Inman, Mohammad Harun-Or-Rashid
Axons can be several orders of magnitude longer than neural somas, presenting logistical difficulties in cargo trafficking and structural maintenance. Keeping the axon compartment well supplied with energy also presents a considerable challenge; even seemingly subtle modifications of metabolism can result in functional deficits and degeneration. Axons require a great deal of energy, up to 70% of all energy used by a neuron, just to maintain the resting membrane potential. Axonal energy, in the form of ATP, is generated primarily through oxidative phosphorylation in the mitochondria...
2017: Frontiers in Neuroscience
https://www.readbyqxmd.com/read/28424529/surface-dependent-scenarios-for-dissolution-driven-motion-of-growing-droplets
#11
Stefano Curiotto, Frédéric Leroy, Fabien Cheynis, Pierre Müller
Nano-droplets on a foreign substrate have received increasing attention because of their technological possible applications, for instance to catalyse the growth of nanowires. In some cases the droplets can move as a result of a reaction with the substrate. In this work we show that the substrate orientation, the surface morphology and the shape of the pits etched in the substrate by the droplets affect the droplet motion, so that a single mechanism (droplet-induced substrate dissolution) may lead to several unexpected droplet dynamics...
April 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28420713/acute-versus-chronic-exposure-to-high-fat-diet-leads-to-distinct-regulation-of-pka
#12
Edra London, Maria Nesterova, Constantine A Stratakis
The cAMP-dependent protein kinase (PKA) is an essential regulator of lipid and glucose metabolism that plays a critical role in energy homeostasis. The impact of diet on PKA signaling has not been defined, although perturbations in individual PKA subunits are associated with changes in adiposity, physical activity, and energy intake in mice and humans. We hypothesized that a high fat diet (HFD) would elicit peripheral and central alterations in the PKA system that would differ depending on length of exposure to HFD; these differences could protect against or promote diet-induced obesity (DIO)...
April 18, 2017: Journal of Molecular Endocrinology
https://www.readbyqxmd.com/read/28413691/proton-transfer-in-the-catalytic-cycle-of-nife-hydrogenases-insight-from-vibrational-spectroscopy
#13
REVIEW
Philip A Ash, Ricardo Hidalgo, Kylie A Vincent
Catalysis of H2 production and oxidation reactions is critical in renewable energy systems based around H2 as a clean fuel, but the present reliance on platinum-based catalysts is not sustainable. In nature, H2 is oxidized at minimal overpotential and high turnover frequencies at [NiFe] catalytic sites in hydrogenase enzymes. Although an outline mechanism has been established for the [NiFe] hydrogenases involving heterolytic cleavage of H2 followed by a first and then second transfer of a proton and electron away from the active site, details remain vague concerning how the proton transfers are facilitated by the protein environment close to the active site...
April 7, 2017: ACS Catalysis
https://www.readbyqxmd.com/read/28409849/comparing-the-performance-of-td-dft-and-sac-ci-methods-in-the-description-of-excited-states-potential-energy-surfaces-an-excited-state-proton-transfer-reaction-as-case-study
#14
Marika Savarese, Umberto Raucci, Ryoichi Fukuda, Carlo Adamo, Masahiro Ehara, Nadia Rega, Ilaria Ciofini
The performances, in the description of excited state potential energy surfaces, of several density functional approximations representative of the currently most applied exchange correlation functionals' families have been tested with respect to post Hartree-Fock references (here Symmetry Adapted Cluster-Configuration Interaction results). An experimentally well-characterized intermolecular proton transfer reaction has been considered as test case. The computed potential energy profiles were analyzed both in the gas phase and in toluene solution, here represented as a polarizable continuum model...
May 30, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28390153/on-the-fine-tuning-of-the-excited-state-intramolecular-proton-transfer-esipt-process-in-2-2-hydroxybenzofuran-benzazole-hbbx-dyes
#15
Elodie Heyer, Karima Benelhadj, Simon Budzák, Denis Jacquemin, Julien Massue, Gilles Ulrich
Herein, a full investigation of the optical properties and first-principles calculations of a large series of original 2-(2'-hydroxybenzofuran)benzazole (HBBX) dyes is described. The electronic substitution on the π-conjugated core of the fluorophores and the nature of the heteroatom (O, S, N) was varied extensively to assess the necessary parameters to trigger a partial frustration of the excited-state intramolecular proton transfer (ESIPT) process, which results in the emission of both tautomers, that is, enol and keto (E* and K*)...
April 8, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28388089/critical-comparison-of-biomembrane-force-fields-protein-lipid-interactions-at-the-membrane-interface
#16
Angelica Sandoval-Perez, Kristyna Pluhackova, Rainer A Böckmann
Molecular dynamics (MD) simulations offer the possibility to study biological processes at high spatial and temporal resolution often not reachable by experiments. Corresponding biomolecular force field parameters have been developed for a wide variety of molecules ranging from inorganic ligands and small organic molecules over proteins and lipids to nucleic acids. Force fields have typically been parametrized and validated on thermodynamic observables and structural characteristics of individual compounds, e...
May 9, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28386893/cheap-non-toxic-non-corrosive-method-of-glass-cleaning-evaluated-by-contact-angle-afm-and-sem-edx-measurements
#17
Tania Dey, Daragh Naughton
Glass surface cleaning is the very first step in advanced coating deposition and it also finds use in conserving museum objects. However, most of the wet chemical methods of glass cleaning use toxic and corrosive chemicals like concentrated sulfuric acid (H2SO4), piranha (a mixture of concentrated sulfuric acid and 30% hydrogen peroxide), and hydrogen fluoride (HF). On the other hand, most of the dry cleaning techniques like UV-ozone, plasma, and laser treatment require costly instruments. In this report, five eco-friendly wet chemical methods of glass cleaning were evaluated in terms of contact angle (measured by optical tensiometer), nano-scale surface roughness (measured by atomic force microscopy or AFM), and elemental composition (measured by energy dispersive x-ray spectroscopy or SEM-EDX)...
April 6, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28362276/characterization-of-fluorine-centred-f-o-%C3%AF-hole-interactions-in-the-solid-state
#18
Abhishek Sirohiwal, Venkatesha R Hathwar, Dhananjay Dey, Roshni Regunathan, Deepak Chopra
In the current study, the crystal structure of 1-(3-nitrophenyl)-2,2,2-trifluoroethanone (A1) and (E)-4-((4-fluorophenyl) diazenyl)phenol (A2) has been analyzed for the characterization of the presence of a `unique' and `rare' intermolecular C(sp(3)/sp(2))-F...O contact, which has been observed to play a significant role in the crystal packing. Theoretical charge-density calculations have been performed to study the nature and strength associated with the existence of this intermolecular F...O contact, wherein the F atom is attached to an sp(3)-hybridized C atom in the case of A1 and to an sp(2) hybridized carbon in the case of A2...
April 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28355543/structural-analysis-of-a-temperature-induced-transition-in-a-viral-capsid-probed-by-hdx-ms
#19
Michiel van de Waterbeemd, Aida Llauró, Joost Snijder, Alejandro Valbuena, Alicia Rodríguez-Huete, Miguel Angel Fuertes, Pedro J de Pablo, Mauricio G Mateu, Albert J R Heck
Icosahedral viral capsids are made of a large number of symmetrically organized protein subunits whose local movements can be essential for infection. In the capsid of the minute virus of mice, events required for infection that involve translocation of peptides through capsid pores are associated with a subtle conformational change. In vitro, this change can be reversibly induced by overcoming the energy barrier through mild heating of the capsid, but little is known about the capsid regions involved in the process...
March 28, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28345911/subtle-microwave-induced-overheating-effects-in-an-industrial-demethylation-reaction-and-their-direct-use-in-the-development-of-an-innovative-microwave-reactor
#20
Mario De Bruyn, Vitaliy L Budarin, Guido S J Sturm, Georgios D Stefanidis, Marilena Radoiu, Andrzej Stankiewicz, Duncan J Macquarrie
A systematic study of the conventional and microwave (MW) kinetics of an industrially relevant demethylation reaction is presented. In using industrially relevant reaction conditions the dominant influence of the solvent on the MW energy dissipation is avoided. Below the boiling point, the effect of MWs on the activation energy Ea and k0 is found nonexistent. Interestingly, under reflux conditions, the microwave-heated (MWH) reaction displays very pronounced zero-order kinetics, displaying a much higher reaction rate than observed for the conventionally thermal-heated (CTH) reaction...
April 5, 2017: Journal of the American Chemical Society
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