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GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to bind was through (CH2-).  This is considered to be very useful for the industrial application of drugs.

This level of calculation was used for physical and quantum properties such as total energy, HOMO and LUMO orbitals energies, and power gap. Besides, the calculation of FT-IR spectra in the range 400-4000 cm-1 was calculated in addition to the essential vibrational frequencies and the intensity of the vibrational bands. Moreover, the chemical displacement of the 1H and 13C NMR of the compound in the ground state was studied.

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Publication Date
Mon Dec 25 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preparation and Evaluation of Ketoprofen Nanosuspension Using Solvent Evaporation Technique
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The effective surface area of drug particle is increased by a reduction in the particle size. Since dissolution takes place at the surface of the solute, the larger the surface area, the further rapid is the rate of drug dissolution. Ketoprofen     is class II type drug according to (Biopharmaceutics Classification System BCS) with low solubility and high permeability. The aim of this investigation was to increase the solubility and hence the dissolution rate by the preparation of ketoprofen     nanosuspension using solvent evaporation method. Materials like PVP K30, poloxamer 188, HPMC E5, HPMC E15, HPMC E50, Tween 80 were used as stabilizers in perpetration of differ

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Publication Date
Thu Apr 26 2012
Journal Name
The First Scientific Conference The Collage Of Education For Pure Sciences
Solution of Third Order Ordinary BVPs Using Osculatory Interpolation Technique
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The aim of this paper is to present a method for solving third order ordinary differential equations with two point boundary condition , we propose two-point osculatory interpolation to construct polynomial solution. The original problem is concerned using two-points osculatory interpolation with the fit equal numbers of derivatives at the end points of an interval [0 , 1] . Also, many examples are presented to demonstrate the applicability, accuracy and efficiency of the method by compared with conventional method .

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Publication Date
Mon Mar 30 2009
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of atropine from Datura Innoxia using liquid membrane Technique
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Selective recovery of atropine from Datura innoxia seeds was studied. Applying pertraction in a rotating film contactor (RFC) the alkaloid was successfully recovered from native aqueous extracts obtained from the plant seeds. Decane as a liquid membrane and sulfuric acid as a stripping agent were used. Pertraction from native liquid extracts provided also a good atropine refinement, since the most of co-extracted from the plant species remained in the feed or membrane solution. Solid–liquid extraction of atropine from Datura innoxia seeds was coupled with RF-pertraction in order to purify simultaneously the extract obtained from the plant. Applying the integrated process, proposed in this study, a product containing 92.6% atropine was

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Nonlinear Optical Properties of PMMA Composites Using Z-Scan Technique
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The nonlinear refractive index and the nonlinear absorption coefficient of unmodified and functional poly(methyl methacrylate) PMMA films were studied before and after the addition of the filler by the z-scan technique, using a Q-switched Nd:YAG laser at two wavelengths: 532 nm and 1064 nm, and at three input energies (13, 33 and 53) mJ. Both linear and nonlinear refractive indices and absorption coefficients of polymer films were studied by using UV-VIS spectrophotometer. The results show that the creation of functional PMMA from unmodified PMMA will increase the nonlinear optical properties in the functional PMMA/copper matrix more than in the unmodified PMMA/copper matrix. Hence, the functional PMMA appears promising as a useful third

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Publication Date
Wed Dec 29 2021
Journal Name
Journal Of The College Of Education For Women
The Impact of the Seven Principles of Good Practice as a Teaching Technique on EFL Student –Teachers' Performance: سوسن سعود عزيز
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The interest in pre-service teacher training has become influential in teaching English as a foreign language, and the purpose of this training course is to prepare qualified teachers to teach effectively through the application of this technique by undergraduate students. This research aims to find out the effect of using the seven principles of good practice as a teaching technique on the fourth stage student-teachers’ performance at the College of Education for Women/University of Baghdad, during the academic year 2017-2018. The sample includes (60) students selected according to the stratified sampling method. The observational checklist used by the department to assess the student teachers’ performance during the practicum perio

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Publication Date
Fri Jul 28 2023
Journal Name
The Journal Of Physical Chemistry A
Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

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Publication Date
Mon Dec 18 2017
Journal Name
Al-khwarizmi Engineering Journal
Path Planning of an Autonomous Mobile Robot using Enhanced Bacterial Foraging Optimization Algorithm
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This paper describes the problem of online autonomous mobile robot path planning, which is consisted of finding optimal paths or trajectories for an autonomous mobile robot from a starting point to a destination across a flat map of a terrain, represented by a 2-D workspace. An enhanced algorithm for solving the problem of path planning using Bacterial Foraging Optimization algorithm is presented. This nature-inspired metaheuristic algorithm, which imitates the foraging behavior of E-coli bacteria, was used to find the optimal path from a starting point to a target point. The proposed algorithm was demonstrated by simulations in both static and dynamic different environments. A comparative study was evaluated between the developed algori

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Publication Date
Thu Nov 14 2024
Journal Name
Journal Of Emergency Medicine, Trauma And Acute Care
Novel isolation and optimization of anti-MRSA bacteriophages using plaque-based biokinetic methods
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Background: MRSA (methicillin-resistant Staphylococcus aureus) is a global health problem. Many people are looking for new ways to combat MRSA, for example by using bacteriophages (phages). It has been extremely challenging to isolate a sufficient quantity of lytic anti-MRSA phages. Therefore, new techniques for separating, refining, and reworking anti-MRSA phages were sought in this study.

Methods: Of 437 S. aureus isolates, nine clinical MRSA isolates were obtained from three hospitals in Baghdad, Iraq and two ATCC MRSA strains were used to separate wild anti-MRS

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Publication Date
Sun Mar 01 2020
Journal Name
Iraqi Journal Of Physics
Optimization Procedures using Effect of Etalon Finesse and Driving Term on Optical Bistability
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        In this work, analytical study for simulating a Fabry-Perot bistable etalon (F-P cavity) filled with a dispersive optimized nonlinear optical material (Kerr type) such as semiconductors Indium Antimonide (InSb). Because of a trade off between the etalon finesse values and driving terms, an optimization procedures have been done on the InSb etalon/CO laser parameters, using critical switching irradiance (Ic) via simulation systems of optimization procedures of optical cavity. in order to achieve the  minimum switching power and faster switching time, the optimization parameters of the finesse values and driving terms on optical bistability and switching dynamics must be studied.

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Publication Date
Sat Dec 30 2017
Journal Name
International Journal Of Heat And Technology
Optimization of a rectangular pin fin using rectangular perforations with different inclination angles
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