Molecular dynamics (MD) simulations were carried out in order to investigate the binding mode of axillaridine-A at the active site of human acetylcholinesterase (AChE) enzyme. 2.0 nanosecond of MD simulations was made for the protein and the complex to dynamically explore the active site and the behavior of the ligand at the peripheral AChE binding site. These calculations for the enzyme alone showed that the active site of AChE is located at the bottom of a deep and narrow cavity whose surface is lined with rings of aromatic residues and Tyr72 is almost perpendicular to the Trp286 ring and forms a stable - interaction. The size of the active site of the complex decreases with time due to increase the interaction. Axillaridine-A forms in addition to van der Waals interactions, stable - interaction with the aromatic ring of Tyr117 residue which is responsible for the inhibition of the catalytic activity of the enzyme. Finally because of the biological relevance of the target studied here, the present results can be of interest for the rational design of molecules potentially useful in the treatment of the Alzheimer's disease.
Background: Calcaneus is a spongy cancellous bone with rich blood supply , its fracture heals more rapidly providing no occurrence of infection and soft tissue injury around ,no gross malposition of fragments. The associated pain leads to a major impairment in life quality. The aim of treatment for calcaneal fractures is the decrease of pain and rebuilding of walking ability for patients with normal foot shape and the ability to wear normal foot wear. To reduce complications, a minimally invasive technique for the treatment of displaced intra-articular fractures of the calcaneus was preferred to use. The purpose of this study was to determine whether the closed reduction and percutaneous K. wire fixation of displaced intra-art
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In this paper we report the use of supersonic jet laser induced fluorescence (LIF) spectroscopy to facilitate the study of the spectra of some organometallic sandwich compounds particularly the metallocenes. The charge-transfer processes within these compounds, especially ligand to metal charge transfer within decamethylrhenocene ( - C5 Me5)2 Re were of particular interest. The spectrum shows a high degree of structures, indicating that there are several levels populated and these molecules are able to undergo many possible transitions
The hydroconversion of Iraqi light straight run naphtha was studied on zeolite catalyst. 0.3wt.%Pt/HMOR catalyst was prepared locally and used in the present work. The hydroconversion performed on a continuous fixed-bed laboratory reaction unit. Experiments were performed in the temperature range of 200 to 350°C, pressure range of 3 to 15 bars, LHSV range of 0.5-2.5h-1, and the hydrogen to naphtha ratio of 300.
The results show that the hydroconversion of Iraqi light straight naphtha increases with increase in reaction temperature and decreases with increase in LHSV.
High octane number isomers were formed at low temperature of 240°C. The selectivity of hydroisomerization improved by increasing reaction pressu
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Background: Essential oils extracted from plants have been widely used in antimicrobial activity, particularly the Callistemon viminalis, with a high number of essential oils extracted. Objectives: To identify the chemical composition of essential oil derived from Callistemon viminalis and evaluates its antimicrobial activity against selected bacterial and fungal strains. Subjects and methods: During the study, the antimicrobial activity of different selected essential oils on some bacteria (Escherichia coli, Pseudomonas aeruginosa, Salmonella enteritidis, Staphylococcus aureus, and Streptococcus pneumonia) and fungus (Candida albicans) was evalua |
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In this work, electron number density calculated using Matlab program code with the writing algorithm of the program. Electron density was calculated using Anisimov model in a vacuum environment. The effect of spatial coordinates on the electron density was investigated in this study. It was found that the Z axis distance direction affects the electron number density (ne). There are many processes such as excitation; ionization and recombination within the plasma that possible affect the density of electrons. The results show that as Z axis distance increases electron number density decreases because of the recombination of electrons and ions at large distances from the target and the loss of thermal energy of the electrons in
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Binary mixtures of three heavy oil-stocks had been subjected to density measurments. The data had been aquired on the volumetric behaviour of these systems. The heavy oil-stocks used were of good varity, namely 40 stock , 60 stock, and 150 stock, 40 stock is the lightest one with the API gravity 33.7 while 60 stock is middle type and 150 stock is heavy one, with API gravity 27.7 and 23.8 respectively. Stocks with Kerosene or Xylene for non-ideal mixtures for which excess volume can be positive or negative. Mixture of heavy-oil stocks with paraffinic spike (Kerosene) show negative excess volume. While, aromatic rings results a lower positive excess volume, as shown in Xylene when blending with 40 stock and 60 stock but a negati
... Show MoreThis study included the extraction properties of spatial and morphological basins studied using the Soil and Water Assessment Tool (SWAT) model linked to (GIS) to find the amount of sediment and rates of flow that flows into the Haditha reservoir . The aim of this study is determine the amount of sediment coming from the valleys and flowing into the Haditha Dam reservoir for 25 years ago for the period (1985-2010) and its impact on design lifetime of the Haditha Dam reservoir and to determine the best ways to reduce the sediment transport. The result indicated that total amount of sediment coming from all valleys about (2.56 * 106 ton). The maximum annual total sediment load was about (488.22 * 103 ton) in year 1988
... Show MoreIn this research, deposition of titanium oxide (TiO2) and vanadium oxide (V2O5) thin film in different mixing percentage (0, 25 ,50, 75 and100)% on the substrate of glass .The coating thickness was ( 50 nm ).
In this research contact angle was measured and the effect of weather conditions. Results showed that the value of the contact angle of the prepared films reached its highest value at 50% (TiO2+V2O5) was 160º.
The results showed that the optical transmittance of TiO2 and V2O5 thin film decrease with increasing the deposition angle and decrease with increasing V2O5 pro
... Show MoreIn this paper, we proved coincidence points theorems for two pairs mappings which are defined on nonempty subset in metric spaces by using condition (1.1). As application, we established a unique common fixed points theorems for these mappings by using the concept weakly compatible (R-weakly commuting) between these mappings.
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