PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio

Statin drugs act by inhibiting the enzyme HMG-CoA reductase which is responsible for manufacture of cholesterol and the biosynthesis essential energy production Co-factor (Coenzyme Q10). The aim from this research includes study the effect of statin drugs (Simvastatin and Atorvastatin) on the Coenzyme Q10 using differential pulse polarographic technique at a dropping mercury electrode (DME) and in a mixture of [4:1] methanol-phosphate buffer of pH7.0 as supporting an electrolyte. Prior to this, the behaviors of Simvastatin, Atorvastatin and Coenzyme Q10 were studied separately in their solvents. The half-wave potential (E1/2) of Co Q10 were -0.31volt and -1.37Volt, -1.33 Volt for simvastatin and atorvastatin respectively. A mixture of Co

This paper addresses the substrate temperature effect on the structure, morphological and optical properties of copper oxide (CuO) thin films deposited by pulsed laser deposition (PLD) method on sapphire substrate of 150nm thickness. The films deposited at two different substrate temperatures (473 and 673)K. The atomic force microscopy (AFM), Fourier transform infrared spectroscopy (FTIR) and UV-VIS transmission spectroscopy were employed to characterize the size, morphology, crystalline structure and optical properties of the prepared thin films. The surface characteristics were studied by using AFM. It is found that as the substrate temperature increases, the grain size increased but the surface roughness decreased.  The FTIR spec

Background: this study aimed to evaluate the effect of addition of hydroxyapatite micro filler in three concentrations (5%, 10%, 15%) on surface roughness, impact strength, flexural strength and hardness. Material and methods: One hundred sixty acrylic samples were used in this study,40 samples were used for each test(impact strength ,flexural strength ,hardness and surface roughness).The test group divided into four subgroups(n=10) for controlgroup,5%,10% ,15%H,A.concentration addition groups .Impact testing device, flexural strength testing device, shore hardness tester and profilometer device were used to measure the four tests examined in this study. Results: the results showed a significant increase in impact strength, hardness in all

Background: The mechanical and physical properties of Polymethyl methacrylate (PMMA) don’tfulfill the entire ideal requirements of denture base materials. The purpose of this study was to produce new modified polymer nanocomposite (PMMA /ZrO2-TiO2) andassess itsimpact strength, transverse strength and thermal conductivity in comparison to the conventionalheat polymerized acrylic resin. Materials and Methods: Both ZrO2 and TiO2nano fillers were silanized with TMSPM (trimethoxysilyl propyl methacrylate) silane coupling agent before beingdispersed by ultrasonication with the methylmethacrylate (monomer) and mixed with the polymer by means of 2% by weight in (1:1) ratio, 60 specimens were constructed by conventional water bath processing

    Specimens of the sesarmid crab Nanonsesarma sarii  (Naderloo and Türkay 2009) were    collected from the intertidal zone of Khor Al-Zubair, Basrah, Iraq 2012 far from the Arabian Gulf coasts. Morphological features of this species are highlighted and a figure is provided. 

Background: Poly-ether-ether-ketone(PEEK) has been introduced to many dental fields. Recently it was tested as a retainer wire‎ following orthodontic treatment. This study aimed to investigate the effect of changing the bonding spot size and location on the performance of PEEK retainer wires. Methods: A biomechanical study involving four three-dimensional finite element models was performed. The basic model was with a 0.8 mm cylindrical cross-section PEEK wire, bonded at the center of the lingual surface of the mandibular incisors with 4 mm in diameter composite spots. Two other models were designed with 3 mm and 5 mm composite sizes. The last model was created with the composite bonding spot of the canine away from the center

The compound 2,2'-(((1H-benzo(d)imidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol) was reacted with benzyl bromide to afford compound (1) which used as row material to prepare a series of compounds through condensation reaction, the starting compound were reacted with tosyl chloride to protect the OH group  to afford compound 2, then reacted benzyl bromide to produce compound (2), then the compound (2) treated with three compounds ( 2-mercaptobenzthiazole, 2-mercaptobenimidazol and 2-chloromethyl benzimidazole) to form compounds 3a,b, 4a,b and 5a,b respectively. In the another step the click reaction of compound 2,2'-(((1H-benzo(d)imidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol) with Propargyl bromide produce compound  6  which

Antiviral medications may be the best choices for COVID-19 treatment until particular therapeutic treatments become available. Tamiflu (oseltamivir) is a neuraminidase inhibitor licensed for the management and defense against influenza types A and B. Oseltamivir-based medication combinations are currently being used to treat COVID-19 patients who also have the new coronavirus 1 SARS-CoV-2. 1 Oseltamivir administration was related with a less time spent in the hospital, quicker recovery 1 and discharge, and a decreased mortality rate. Docking is a modern computational method for identifying a hit molecule by assessing the binding ability of molecular medicines within the binding target pocket. In this work, we chose 21 ligand compounds that