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 nonlinear optical properties for polymeric (PMMA) doping with dye Rhodmine (R3Go) has been studied .The samples are prepared by normal polymerization method with concentrations of 5x10-5mol/l and a thickness of 272.5µm.
Plasma effect was studied on samples prepared before and after exposure to the Nd: YAG laser for three times 5, 10 and 15 minutes. Z-Scan technique is used to determine the nonlinear optical properties such as; refractive index (n2) and the coefficient of nonlinear absorption (β). It was found that the nonlinear properties is change by increasi
... Show MoreA study was conducted to evaluate the antibacterial effect of Phyllanthus emblica extract (ethanol:methanol, 1:1) against Pseudomonas aeruginosa, Staphylococcus aureus and Escherichia coli at different concentrations, i.e. 0.625, 1.25, 2.50, 5.0, 10.0 and 20.0 mg/ml. The antibacterial activity was determined by the agar well diffusion method to investigate the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). The alcoholic extract of Phyllanthus emblica had the highest antibacterial activity at 20 mg/ml and 5 mg/ml except for Pseudomonas aeruginosa where the value of inhibition was between 20 and 10 mg/ml. The MIC concentrations were mostly very high and ranged from 5 to 1.25 mg/ml, while the MBC range fro
... Show MoreNatural fractures provide an important reservoir space and migration channels for oil and gas reservoirs and control the reservoir potential. Therefore, it is essential to understand the methods for identifying accurate reservoir permeability and characterizing reservoir fractures. In particular, using conventional measurements to identify permeability and characterize fractures is very expensive. While using conventional logging data is very challenging, and an efficient characterization correlation method is urgently needed. In this paper, we have evaluated reservoir potential based on the sensitivity of sonic scanner tools to fluid mobility, maximum stress direction, and fractures presence. This tool provides a continuous estimat
... Show MoreSadi formation is one of the main productive formations in some of Iraqi oil fields. This formation is characterized by its low permeability values leading to low production rates that could be obtained by the natural flow.
Thus, Sadi formation in Halfaya oil field has been selected to study the success of both of "Acid fracturing" and "Hydraulic fracturing" treatments to increase the production rate in this reservoir.
In acid fracturing, four different scenarios have been selected to verify the effect of the injected fluid acid type, concentration and their effect on the damage severity along the entire reservoir.
The reservoir damage severity has been taken as "Shallow–Medium– Sever
... Show MoreThe study seeks to identify e-governance requirements in human resources management, which are (administrative requirements, technical, human, financial, and security) which is a new style differs from the traditional management pattern, where work depends on multiple forms and methods of Tools, (e. g. computers and various electronic software), by relying on powerful information systems that help to make management decisions as quickly and less effortless and less expensive to keep up with the tremendous technological advancements in the field of information and communication technology revolution.
The sample included 132 Person who constitute a position (Director General, assistant Director General, section managers and d
... Show MoreIn this paper, an ecological model with stage-structure in prey population, fear, anti-predator and harvesting are suggested. Lotka-Volterra and Holling type II functional responses have been assumed to describe the feeding processes . The local and global stability of steady points of this model are established. Finally, the global dynamics are studied numerically to investigate the influence of the parameters on the solutions of the system, especially the effect of fear and anti-predation.
A novel ligand, (E)-5-((2-hydroxy-4,6-dimethylphenyl)diazenyl)-2,3-dihydrophthalazine-1,4- dione, was synthesized through the reaction of 3,5-dimethylphenol with the diazonium salt of 5-amino-2,3-dihydrophthalazine-1,4-dione. The ligand underwent characterization through the utilization of diverse spectroscopic methods, including UV-Vis, FT-IR, 13C, and 1H-NMR, alongside Mass spectroscopy and micro elemental analysis (Carbon, Hydrogen, Nitrogen, and Oxygen). Metal chelates of transition metals were prepared and analyzed using elemental analysis, mass spectra, atomic absorption, UV-Vis, FT-IR spectral analysis, as well as conductivity and magnetic measurements. The investigation into the compounds’ nature was conducted by utilizing mole r
... Show MoreThe pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi
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