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https://www.readbyqxmd.com/read/28432980/discovery-of-potential-inhibitor-against-human-acetylcholinesterase-a-molecular-docking-and-molecular-dynamics-investigation
#1
Surya Pratap Singh, Dwijendra Gupta
Alzheimer's disease (AD) is a progressive neurodegenerative disease of central nervous system among elderly people. Human acetylcholinesterase (hAChE), an important enzyme in neuronal signaling, is responsible for the degradation of acetylcholine which in turn prevents the post synaptic signal transmissions. hAChE has been an attractive target of drug discovery for the search of therapeutics against AD. In the recent past hAChE has become hot target for the investigation of new potential therapeutics. We performed virtual screening of entire database against hAChE...
April 12, 2017: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/28432971/voids-padding-induced-further-enhancement-in-photocatalytic-performance-of-porous-graphene-like-carbon-nitride
#2
Guohui Dong, Dong Chen, Jianmin Luo, Yunqing Zhu, Yubin Zeng, Chuanyi Wang
Design of 2-Dimensional nanostructured photocatalyst is an effective way to improve the photocatalytic activity of its bulk counterpart. However, the remaining (or newborn) drawbacks, such as enlarged band gap and the surface recombination of photogenerated charge carries, extremely limited the practical application of nanosheeted photocatalysts in solar energy conversion. In this study, we demonstrated that the voids padding with NH4Cl can eliminate part of quantum size effect to reduce the band gap of nanosheeted carbon nitride...
April 12, 2017: Journal of Hazardous Materials
https://www.readbyqxmd.com/read/28432968/applicability-of-light-sources-and-the-inner-filter-effect-in-uv-acetylacetone-and-uv-h2o2-processes
#3
Bingdang Wu, Minghui Yang, Ran Yin, Shujuan Zhang
Light source is a crucial factor in the application of a photochemical process, which determines the energy efficiency. The performances of acetylacetone (AA) in conversion of aqueous contaminants under irradiation with a low-pressure mercury lamp, a medium-pressure mercury lamp, a xenon lamp, and natural sunlight were investigated and compared with those of H2O2 as reference. In all cases, AA was superior to H2O2 in the degradation of Acid Orange 7. Using combinations of the different light sources with various cut-off and band-pass filters, the spectra responses of the absorbed photons in the UV/AA and UV/H2O2 processes were determined for two colored and two colorless compounds...
April 10, 2017: Journal of Hazardous Materials
https://www.readbyqxmd.com/read/28432960/molecular-dynamic-simulations-on-tkx-50-rdx-cocrystal
#4
Shuling Xiong, Shusen Chen, Shaohua Jin
Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) is a newly synthesized energetic material with excellent comprehensive properties. Cyclotrimethylenetrinitramine (RDX) is currently one of the most widely used energetic materials in the world. TKX-50 and RDX supercell models and TKX-50/RDX cocrystal model were constructed based on their crystal cell parameters and the formation mechanism of cocrystal, respectively, then they were simulated by molecular dynamics (MD) simulations. The maximum trigger bond (NNO2) length(Lmax), binding energy (Ebind), radial distribution function (RDF), cohesive energy density(CED) and mechanical properties were simulated at different temperatures based on the simulated equilibrium structures of the models...
March 19, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28432959/molecular-dynamics-simulation-studies-of-novel-%C3%AE-lactamase-inhibitor
#5
Farhan Ul Haq, Asma Abro, Saad Raza, Klaus R Liedl, Syed Sikander Azam
New Delhi Metallo-β-Lactamase-1 (NDM-1) has drawn great attention due to its diverse antibiotic resistant activity. It can hydrolyze almost all clinically available β-lactam antibiotics. To inhibit the activity of NDM-1 a new strategy is proposed using computational methods. Molecular dynamics (MD) simulations are used to analyze the molecular interactions between selected inhibitor candidates and NDM-1 structure. The enzyme-ligand complex is subject to binding free energy calculations using MM(PB/GB)SA methods...
April 4, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28432889/reducing-domestic-heating-demand-managing-the-impact-of-behavior-changing-feedback-devices-via-marketing
#6
Thorben Jensen, Émile J L Chappin
Feedback devices can be used to inform households about their energy-consumption behavior. This may persuade them to practice energy conservation. The use of feedback devices can also-via word of mouth-spread among households and thereby support the spread of the incentivized behavior, e.g. energy-efficient heating behavior. This study investigates how to manage the impact of these environmental innovations via marketing. Marketing activities can support the diffusion of devices. This study aims to identify the most effective strategies of marketing feedback devices...
April 19, 2017: Journal of Environmental Management
https://www.readbyqxmd.com/read/28432887/application-of-a-%C3%AE-rs-index-based-method-and-techno-economic-analysis-for-in-situ-treatment-of-137-cs-contaminated-soils-by-cement-barite-based-stabilisation-solidification
#7
Pietro P Falciglia, Stefano Romano, Federico G A Vagliasindi
This paper examines the application of cement (C)-barite (Ba) based-Stabilisation/Solidification (S/S) for the remediation of (137)Cs-contaminated soils, investigating the influence of soil: grout and C: Ba ratios on the shielding performance of the S/S mix assessed as gamma radiation shielding (γRS) index variation. Results from experiments were used to perform a novel approach and an economic analysis in order to calculate the effective dose reduction achievable by S/S and to assess the optimum quantities and costs of selected mixes, respectively...
April 19, 2017: Journal of Environmental Management
https://www.readbyqxmd.com/read/28432857/on-the-importance-of-intramolecular-hydrogen-bond-cooperativity-in-d-glucose-an-nmr-and-qtaim-approach
#8
John S Lomas, Laurent Joubert
The idea that hydrogen bond cooperativity is responsible for the structure and reactivity of carbohydrates is examined. Density functional theory and gauge-including atomic orbital calculations on the known conformers of the α and β anomers of D-glucopyranose in the gas phase are used to compute proton NMR chemical shifts and interatomic distances, which are taken as criteria for probing intramolecular interactions. Atom-atom interaction energies are calculated by the interacting quantum atoms approach in the framework of the quantum theory of atoms in molecules...
April 22, 2017: Magnetic Resonance in Chemistry: MRC
https://www.readbyqxmd.com/read/28432843/vitamin-b1-in-critically-ill-patients-needs-and-challenges
#9
REVIEW
Jake T B Collie, Ronda F Greaves, Oliver A H Jones, Que Lam, Glenn M Eastwood, Rinaldo Bellomo
BACKGROUND: Thiamine has a crucial role in energy production, and consequently thiamine deficiency (TD) has been associated with cardiac failure, neurological disorders, oxidative stress (lactic acidosis and sepsis) and refeeding syndrome (RFS). This review aims to explore analytical methodologies of thiamine compound quantification and highlight similarities, variances and limitations of current techniques and how they may be relevant to patients. CONTENT: An electronic search of Medline, PubMed and Embase databases for original articles published in peer-reviewed journals was conducted...
April 22, 2017: Clinical Chemistry and Laboratory Medicine: CCLM
https://www.readbyqxmd.com/read/28432828/quantitative-contrast-enhanced-spectral-mammography-based-on-photon-counting-detectors-a-feasibility-study
#10
Huanjun Ding, Sabee Molloi
PURPOSE: To investigate the feasibility of accurate quantification of iodine mass thickness in contrast-enhanced spectral mammography. MATERIALS AND METHODS: A computer simulation model was developed to evaluate the performance of a photon-counting spectral mammography system in the application of contrast-enhanced spectral mammography. A figure-of-merit (FOM), which was defined as the decomposed iodine signal-to-noise ratio (SNR) with respect to the square root of the mean glandular dose (MGD), was chosen to optimize the imaging parameters, in terms of beam energy, splitting energy, and pre-filtrations for breasts of various thicknesses and densities...
April 22, 2017: Medical Physics
https://www.readbyqxmd.com/read/28432806/rapid-acceptance-testing-of-modern-linac-using-on-board-mv-and-kv-imaging-systems
#11
Sridhar Yaddanapudi, Bin Cai, Taylor Harry, Steven Dolly, Baozhou Sun, Hua Li, Keith Stinson, Camille Noel, Lakshmi Santanam, Todd Pawlicki, Sasa Mutic, S Murty Goddu
PURPOSE: The purpose of this study was to develop a novel process for using on-board MV and kV Electronic Portal Imaging Devices (EPIDs) to perform linac acceptance testing (AT) for two reasons: 1) to standardize the assessment of new equipment performance, and 2) to reduce the time to clinical use while reducing physicist workload. METHODS AND MATERIALS: In this study, Varian TrueBeam linacs equipped with amorphous silicon based EPID (aS1000) were used. The conventional set of AT tests and tolerances were used as a baseline guide...
April 22, 2017: Medical Physics
https://www.readbyqxmd.com/read/28432792/monte-carlo-study-of-the-chamber-phantom-air-gap-effect-in-a-magnetic-field
#12
Daniel J O'Brien, Gabriel O Sawakuchi
PURPOSE: The aim of this study was to examine the effect of sub-millimeter air gaps that may exist between an ionization chamber and solid phantoms when measurements are performed in a magnetic field. METHODS: Geant4 Monte Carlo simulations were performed using a model of a PTW 30013 Farmer chamber in a water phantom. Symmetrical and asymmetrical air gaps of various thicknesses were modeled surrounding the chamber, and the dose to the air cavity of the chamber was scored in each case...
April 22, 2017: Medical Physics
https://www.readbyqxmd.com/read/28432755/mitochondria-and-ageing-role-in-heart-skeletal-muscle-and-adipose-tissue
#13
REVIEW
Kerstin Boengler, Maik Kosiol, Manuel Mayr, Rainer Schulz, Susanne Rohrbach
Age is the most important risk factor for most diseases. Mitochondria play a central role in bioenergetics and metabolism. In addition, several lines of evidence indicate the impact of mitochondria in lifespan determination and ageing. The best-known hypothesis to explain ageing is the free radical theory, which proposes that cells, organs, and organisms age because they accumulate reactive oxygen species (ROS) damage over time. Mitochondria play a central role as the principle source of intracellular ROS, which are mainly formed at the level of complex I and III of the respiratory chain...
April 21, 2017: Journal of Cachexia, Sarcopenia and Muscle
https://www.readbyqxmd.com/read/28432672/para-atrial-non-acute-mediastinal-hematoma-after-left-atrial-maze-procedure-mimicking-tumor-in-a-patient-with-treated-melanoma
#14
G Schaiberger, D Pucar, V Patel, B Bateson, H Williams, W Bates
INTRODUCTION: The Cox Maze III procedure is considered the gold standard open surgical procedure for management of atrial fibrillation. This article outlines a unique case of a para-atrial mediastinal hematoma following a bilateral thoracoscopic left atrial Maze procedure mimicking malignancy. REPORT: A 60-year-old male, with past history of melanoma, underwent bilateral thoracoscopic left atrial mini maze procedure with radiofrequency energy and exclusion of the left atrial appendage...
April 21, 2017: Journal of Nuclear Cardiology: Official Publication of the American Society of Nuclear Cardiology
https://www.readbyqxmd.com/read/28432653/analyzing-glycopeptide-isomers-by-combining-differential-mobility-spectrometry-with-electron-and-collision-based-tandem-mass-spectrometry
#15
J Larry Campbell, Takashi Baba, Chang Liu, Catherine S Lane, J C Yves Le Blanc, James W Hager
Differential mobility spectrometry (DMS) has been employed to separate isomeric species in several studies. Under the right conditions, factors such as separation voltage, temperature, the presence of chemical modifiers, and residence time can combine to provide unique signal channels for isomeric species. In this study, we examined a set of glycopeptide isomers, MUC5AC-3 and MUC5AC-13, which bear an N-acetyl-galactosamine (GalNAc) group on either threonine-3 or threonine-13. When analyzed as a mixture, the resulting MS and MS/MS spectra yield fragmentation patterns that cannot discern these convolved species...
April 21, 2017: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/28432637/polluted-pathways-mechanisms-of-metabolic-disruption-by-endocrine-disrupting-chemicals
#16
REVIEW
Mizuho S Mimoto, Angel Nadal, Robert M Sargis
PURPOSE OF REVIEW: Environmental toxicants are increasingly implicated in the global decline in metabolic health. Focusing on diabetes, herein, the molecular and cellular mechanisms by which metabolism disrupting chemicals (MDCs) impair energy homeostasis are discussed. RECENT FINDINGS: Emerging data implicate MDC perturbations in a variety of pathways as contributors to metabolic disease pathogenesis, with effects in diverse tissues regulating fuel utilization...
April 21, 2017: Current Environmental Health Reports
https://www.readbyqxmd.com/read/28432574/a-critical-appraisal-of-the-quality-of-adult-dual-energy-x-ray-absorptiometry-guidelines-in-osteoporosis-using-the-agree-ii-tool-an-euroaim-initiative
#17
Carmelo Messina, Bianca Bignotti, Alberto Bazzocchi, Catherine M Phan, Alberto Tagliafico, Giuseppe Guglielmi, Francesco Sardanelli, Luca Maria Sconfienza
OBJECTIVES: Dual energy X-ray absorptiometry (DXA) is the most widely used technique to measure bone mineral density (BMD). Appropriate and accurate use of DXA is of great importance, and several guidelines have been developed in the last years. Our aim was to evaluate the quality of published guidelines on DXA for adults. METHODS: Between June and July 2016 we conducted an online search for DXA guidelines, which were evaluated by four independent readers blinded to each other using the AGREE II instrument...
April 21, 2017: Insights Into Imaging
https://www.readbyqxmd.com/read/28432557/proteomic-analysis-of-mitochondrial-proteins-in-the-guinea-pig-heart-following-long-term-normobaric-hyperoxia
#18
Lucia Lichardusova, Zuzana Tatarkova, Andrea Calkovska, Daniela Mokra, Ivan Engler, Peter Racay, Jan Lehotsky, Peter Kaplan
Normobaric hyperoxia is applied for the treatment of a wide variety of diseases and clinical conditions related to ischemia or hypoxia, but it can increase the risk of tissue damage and its efficiency is controversial. In the present study, we analyzed cardiac mitochondrial proteome derived from guinea pigs after 60 h exposure to 100% molecular oxygen (NBO) or O2 enriched with oxygen cation (NBO+). Two-dimensional gel electrophoresis followed by MALDI-TOF/TOF mass spectrometry identified twenty-two different proteins (among them ten nonmitochondrial) that were overexpressed in NBO and/or NBO+ group...
April 21, 2017: Molecular and Cellular Biochemistry
https://www.readbyqxmd.com/read/28432552/subchronic-nandrolone-administration-reduces-cardiac-oxidative-markers-during-restraint-stress-by-modulating-protein-expression-patterns
#19
Barbara Pergolizzi, Vitina Carriero, Giuliana Abbadessa, Claudia Penna, Paola Berchialla, Silvia De Francia, Enrico Bracco, Silvia Racca
Nandrolone decanoate (ND), an anabolic-androgenic steroid prohibited in collegiate and professional sports, is associated with detrimental cardiovascular effects through redox-dependent mechanisms. We previously observed that high-dose short-term ND administration (15 mg/kg for 2 weeks) did not induce left heart ventricular hypertrophy and, paradoxically, improved postischemic response, whereas chronic ND treatment (5 mg/kg twice a week for 10 weeks) significantly reduced the cardioprotective effect of postconditioning, with an increase in infarct size and a decrease in cardiac performance...
April 21, 2017: Molecular and Cellular Biochemistry
https://www.readbyqxmd.com/read/28432541/genome-characteristics-of-the-proteorhodopsin-containing-marine-flavobacterium-polaribacter-dokdonensis-dsw-5
#20
Kiyoung Yoon, Ju Yeon Song, Min-Jung Kwak, Soon-Kyeong Kwon, Jihyun F Kim
Bacteria in the genus Polaribacter, belonging to the family Flavobacteriaceae, are typically isolated from marine environments. Polaribacter dokdonensis DSW-5, the type strain of the species, is a Gram-negative bacterium isolated from the East Sea of Korea. Whole genome shotgun sequencing was performed with the HiSeq 2000 platform and paired-end reads were generated at 188-fold coverage. The sequencing reads were assembled into two contigs with a total length of 3.08 Mb. The genome sequences of DSW-5 contain 2,776 proteincoding sequences and 41 RNA genes...
April 22, 2017: Journal of Microbiology / the Microbiological Society of Korea
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