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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
Tue Sep 08 2020
Journal Name
Baghdad Science Journal
Optimization of nanostructured/nano sized rice husk ash preparation
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The objective of the study is developing a procedure for production and characterization of rice husk ash (RHA). The effects of rice husk (RH) amount, burning/cooling conditions combined with stirring on producing of RHA with amorphous silica, highest SiO2, lowest loss on ignition (LOI), uniform particle shape distribution and nano structured size have been studied. It is concluded that the best amount is 20 g RH in 125 ml evaporating dish Porcelain with burning for 2 h at temperature 700 °C combined with cooling three times during burning to produce RHA with amorphous silica, SiO2 90.78% and LOI 1.73%. On the other hand, cooling and stirring times affect the variation of nano structured size and particle shape dis

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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Numerical Solution of Fractional Volterra-Fredholm Integro-Differential Equation Using Lagrange Polynomials
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In this study, a new technique is considered for solving linear fractional Volterra-Fredholm integro-differential equations (LFVFIDE's) with fractional derivative qualified in the Caputo sense. The method is established in three types of Lagrange polynomials (LP’s), Original Lagrange polynomial (OLP), Barycentric Lagrange polynomial (BLP), and Modified Lagrange polynomial (MLP). General Algorithm is suggested and examples are included to get the best effectiveness, and implementation of these types. Also, as special case fractional differential equation is taken to evaluate the validity of the proposed method. Finally, a comparison between the proposed method and other methods are taken to present the effectiveness of the proposal meth

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Publication Date
Fri Apr 01 2022
Journal Name
Baghdad Science Journal
Numerical Solutions of Two-Dimensional Vorticity Transport Equation Using Crank-Nicolson Method
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This paper is concerned with the numerical solutions of the vorticity transport equation (VTE) in two-dimensional space with homogenous Dirichlet boundary conditions. Namely, for this problem, the Crank-Nicolson finite difference equation is derived.  In addition, the consistency and stability of the Crank-Nicolson method are studied. Moreover, a numerical experiment is considered to study the convergence of the Crank-Nicolson scheme and to visualize the discrete graphs for the vorticity and stream functions. The analytical result shows that the proposed scheme is consistent, whereas the numerical results show that the solutions are stable with small space-steps and at any time levels.

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Publication Date
Sun Nov 01 2020
Journal Name
Iraqi Journal Of Laser
TREATMENT OF SYMPTOMATIC CERVICAL ECTOPY USING CO2 LASER (10600 nm) – Case Study
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Background: Cervical ectopy advanced to erosion is one of the common conditions in gynecological and pathological study. It is considered as a physiologic condition resulting from columnar epithelium migration from the cervical canal into the vaginal portion of the cervix, in which no treatment for asymptomatic cervical ectropion can be given. Treatment can be accomplished via thermal cauterization (Electro cautery), Cryosurgery. CO2 laser therapy is another modality of treatment.

Objective: To study the effectiveness of CO2 laser therapy and evaluate it as a biomedical tool for the treatment of cervical ectropion. The study was done at Laser Medicine Research Clinic at the

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Publication Date
Tue Sep 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Low Cost Heart Rate Monitor Using Led-Led Sensor
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A high sensitivity, low power and low cost sensor has been developed for photoplethysmography (PPG) measurement. The PPG principle was applied to follow the dilatation and contraction of skin blood vessels during the cardiac cycle. A standard light emitting diodes (LEDs) has been used as a light emitter and detector, and in order to reduce the space, cost and power, the classical analogue-to-digital converters (ADCs) replaced by the pulse-based signal conversion techniques. A general purpose microcontroller has been used for the implementation of measurement protocol. The proposed approach leads to better spectral sensitivity, increased resolution, reduction in cost, dimensions and power consumption. The basic sensing configuration prese

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Publication Date
Wed Dec 27 2017
Journal Name
Al-khwarizmi Engineering Journal
A New Approach for Designing Multi Information Management System Using XML Technology
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XML is being incorporated into the foundation of E-business data applications. This paper addresses the problem of the freeform information that stored in any organization and how XML with using this new approach will make the operation of the search very efficient and time consuming. This paper introduces new solution and methodology that has been developed to capture and manage such unstructured freeform information (multi information) depending on the use of XML schema technologies, neural network idea and object oriented relational database, in order to provide a practical solution for efficiently management multi freeform information system.

    

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Publication Date
Sun Dec 06 2009
Journal Name
Baghdad Science Journal
Study of Molecular Interactions of Water- Soluble Polymer at Several Temperatures in Solution
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Molecular interactions between 2-isopropenylnaphthalene-methacrylic acid (IPNMA) block copolymer( as a model for water- soluble polymer) and methanol at several temperatures were studied using fluorescence techniques , Fluorescence spectrum for (IPNMA) exhibits two emission bands at around 342 nm and 387 nm corresponding to the monomer and the excimer bands , respectively .The fluorescence spectra of dilute solution of (IPNMA) in methanol were recorded in temperature range of 8- 45?C . Plot of the excimer to monomer intensity ratio Ie/Im versus temperature was obtained, which shows double lines with positive slopes crossing at 25?C , the increasing of slope value above this temperature is s

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Publication Date
Sat May 27 2017
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis, Preliminary Antimicrobial Evaluation and Molecular Docking of new Schiff bases of Ceftizoxime
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Schiff bases of Ceftizoxime sodium were synthesized in an attempt to improve the antimicrobial spectrum of Ceftizoxime. Aminothiazole ring of Ceftizoxime is linked directly through an imino group to different aromatic aldehydes reacted by nucleophilic addition using trimethylamine (TEA), as a catalyst and refluxed in methanol. The antimicrobial activity was evaluated for such Schiff bases using disc diffusion method. Molecular docking was conducted on certain penicillin-binding proteins (PBPs) and carboxypeptidases using 1- click docking software. Schiff bases of Ceftizoxime were prepared with reasonable yields and their chemical structures were confirmed by spectral analysis (FTIR, 1H-NMR) and elemental microanalysis (CHNS). The antibacter

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Publication Date
Mon Apr 24 2017
Journal Name
Spe Kingdom Of Saudi Arabia Annual Technical Symposium And Exhibition
Optimization of Infill Drilling in Whicher Range Field in Australia
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Abstract<p>Now that most of the conventional reservoirs are being depleted at a rapid pace, the focus is on unconventional reservoirs like tight gas reservoirs. Due to the heterogeneous nature and low permeability of unconventional reservoirs, they require a huge number of wells to hit all the isolated hydrocarbon zones. Infill drilling is one of the most common and effective methods of increasing the recovery, by reducing the well spacing and increasing the sweep efficiency. However, the problem with drilling such a large number of wells is the determination of the optimum location for each well that ensures minimum interference between wells, and accelerates the recovery from the field. Detail</p> ... Show More
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Publication Date
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Study the Nuclear Structure of Some Even-Even Ca Isotopes Using the Microscopic Theory
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The root-mean square-radius of proton, neutron, matter and charge radii, energy level, inelastic longitudinal form factors, reduced transition probability from the ground state to first-excited 2+ state of even-even isotopes, quadrupole moments, quadrupole deformation parameter, and the occupation numbers for some calcium isotopes for A=42,44,46,48,50 are computed using fp-model space and FPBM interaction. 40Ca nucleus is regarded as the inert core for all isotopes under this model space with valence nucleons are moving throughout the fp-shell model space involving 1f7/2, 2p3/2, 1f5/2, and 2p1/2 orbits. Model space is used to present calculations using FPBM intera

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