The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.
The effect of time (or corrosion products formation) on corrosion rates of carbon steel pipe in aerated 0.1N NaCl
solution under turbulent flow conditions is investigated. Tests are conducted using electrochemical polarization
technique by determining the limiting current density of oxygen reduction in Reynolds number range of 15000 to 110000
and temperature range of 30 to 60oC. The effect of corrosion products formation on the friction factor is studied and
discussed. Corrosion process is analyzed as a mass transfer operation and the mass transfer theory is employed to
express the corrosion rate. The results are compared with many proposed models particularly those based on the
concept of analogy among momentum, heat,
This article includes designed and synthesized for bent-shaped liquid crystal molecules starting from 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of chloroacetylchloride in N, N-dimethyl formamide (DMF) and triethylamine (TEA) to product compound [I] ,then reacted the later compound with two moles of 4-hydroxybenzonitrile to yield nitrile compound [II]. Likewise, reaction 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of ethylchloroacetate with fused sodium acetate in ethanol to create an ester compound [III], and then the later compound was reacted with two moles of hydrazine hydrate in ethanol to obtained hydrazide acid compound [IV]. After that, the compound [IV] reacted with two moles of ethyl acetoacetate in
... Show MoreBackground: Coronary Artery Disease (CAD) is one of the largest causes of mortality worldwide. Clopidogrel, antiplatelet drug, has been widely used for management of CAD. The current study aimed to investigate the effect of clopidogrel on the oxidative stress in CAD patients. Methods: One hundred CAD patients, who were followed-up for 5 days after receiving clopidogrel, and 50 healthy volunteers were included in this study. Parameters include catalase (CAT), total antioxidant capacity (TAC), total oxidant capacity (TOC), total protein, albumin, and globulins were determined before and after treatment with clopidogrel. Results: CAT, TAC, and Tp were significantly decreased (P<0.0001) in CAD patients compared to healthy control and
... Show MoreSocial graphic design is the design that realizes the role and responsibility of the designer in society, and the use of graphic design in bringing about social change, especially as it is a professional contribution that plays an important role in the behavioral development of societies, and through the above, the researcher found a logical justification for his research problem, which is summarized by the following question: (What is the concept of Social Graphic Design and its implications in the fight against drug abuse)
While the two objectives of the research were identified in defining the social graphic design and its effect on combating drug abuse, and the theoretical framework was divided into two topics, the first study dea
The paper include study the effect thickness of the polymeric sample which is manufactured by thermo press way. The sample was used as an active tunable R6G laser media. The remarks show that, when the thickness of the samples is increased, with the same concentration, the spectrum will shift towards the short wavelength, & the quantum fluorescence yield will increased. The best result we obtained for the quantum fluorescence yield is (0.68) at the sample, with thickness (0.304mm) in Ethanol solvent, while when we used the Pure Water as a solvent, we found that the best quantum fluorescence yield is (0.63) at (0.18mm) thickness of the sample.
The paper include studies the effect of solvent of dye doped in polymeric laser sample which manufactured in primo press way, which is used as an active (R6G) tunable dye lasers. The remarks show that, when the viscosity of the solvent (from Pure Water to Ethanol), for the same concentration and thickness of the performance polymeric sample is increased, the absorption spectrum is shifts towards the long wave length (red shift), & towards short wave length (blue shift) for fluorescence spectrum, also increased the quantum fluorescence yield. The best result we obtained for the quantum fluorescence yield is (0.882) with thickness (0.25mm) in Ethanol solvent in concentration (2*10-3mole/liter), while when we used the Pure Water as a solvent,
... Show MoreIn the current study, a direct method was used to create a new series of charge-transfer complexes of chemicals. In a good yield, new charge-transfer complexes were produced when different quinones reacted with acetonitrile as solvent in a 1:1 mole ratio with N-phenyl-3,4-selenadiazo benzophenone imine. By using analysis techniques like UV, IR, and 1H, 13C-NMR, every substance was recognized. The analysis's results matched the chemical structures proposed for the synthesized substances. Functional theory of density (DFT)
has been used to analyze the molecular structure of the produced Charge-Transfer Complexes, and the energy gap, HOMO surfaces, and LUMO surfaces have all been created throughout the geometry optimization process ut
Maximum values of one particle radial electronic density distribution has been calculated by using Hartree-Fock (HF)wave function with data published by[A. Sarsa et al. Atomic Data and Nuclear Data Tables 88 (2004) 163–202] for K and L shells for some Be-like ions. The Results confirm that there is a linear behavior restricted the increasing of maximum points of one particle radial electronic density distribution for K and L shells throughout some Be-like ions. This linear behavior can be described by using the nth term formula of arithmetic sequence, that can be used to calculate the maximum radial electronic density distribution for any ion within Be like ions for Z<20.
By definition, the detection of protein complexes that form protein-protein interaction networks (PPINs) is an NP-hard problem. Evolutionary algorithms (EAs), as global search methods, are proven in the literature to be more successful than greedy methods in detecting protein complexes. However, the design of most of these EA-based approaches relies on the topological information of the proteins in the PPIN. Biological information, as a key resource for molecular profiles, on the other hand, acquired a little interest in the design of the components in these EA-based methods. The main aim of this paper is to redesign two operators in the EA based on the functional domain rather than the graph topological domain. The perturb
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