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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
Thu Mar 24 2022
Journal Name
Journal Of Experimental Botany
Molecular basis of differential adventitious rooting competence in poplar genotypes
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Recalcitrant adventitious root (AR) development is a major hurdle in propagating commercially important woody plants. Although significant progress has been made to identify genes involved in subsequent steps of AR development, the molecular basis of differences in apparent recalcitrance to form AR between easy-to-root and difficult-to-root genotypes remains unknown. To address this, we generated cambium tissue-specific transcriptomic data from stem cuttings of hybrid aspen, T89 (difficult-to-root) and hybrid poplar OP42 (easy-to-root), and used transgenic approaches to verify the role of several transcription factors in the control of adventitious rooting. Increased peroxidase activity was positively correlated with better rooting. We foun

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Publication Date
Wed Jun 01 2022
Journal Name
Canadian Journal Of Chemistry
Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

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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
Sun Nov 01 2015
Journal Name
Karbala International Journal Of Modern Science
Batch and flow injection spectrophotometric methods for the determination of barbituric acid in aqueous samples via oxidative coupling with 4-aminoantipyrine
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A batch and flow injection (FI) spectrophotometric methods are described for the determination of barbituric acid in aqueous and urine samples. The method is based on the oxidative coupling reaction of barbituric acid with 4-aminoantipyrine and potassium iodate to form purple water soluble stable product at λ 510 nm. Good linearity for both methods was obtained ranging from 2 to 60 μg mL−1, 5–100 μg mL−1 for batch and FI techniques, respectively. The limit of detection (signal/noise = 3) of 0.45 μg mL−1 for batch method and 0.48 μg mL−1 for FI analysis was obtained. The proposed methods were applied successfully for the determination of barbituric acid in tap water, river water, and urine samples with good recoveries of 99.92

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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
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
Isolation and identification of fungi from fish feedstuff of cyprinus carpio and detection of aflatoxin b1 and ochratoxin a using ELISA technique
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This study was conducted at the College of Education for Pure Sciences (Ibn Al-Haitham), University of Baghdad. The aim of this study was to isolate and diagnose fungi from fish feedstuff samples, and also detection of aflatoxin B1 and ochratoxin A in fish muscles and feedstuffs. Randomly, the samples were collected from some fish farms from Baghdad, Babil, Wasit, Anbar, and Salah al-Din provinces. This study included the collection of 35 feedstuff samples and 70 fish muscle samples, and each of the two fish samples fed on one sample of the feedstuff. The results showed the presence of several genera of different fungi including Aspergillus spp, Mucor spp., Penicillium spp., Yeast spp., Fusarium spp., Rhizopus spp., Scopiolariopsis spp., Ep

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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 Nov 01 2011
Journal Name
International Journal Of Mechanical And Materials Engineering
Simulation and design optimization of magneto rheological control valve
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Magneto-rheological (MR) Valve is one of the devices generally used to control the speed of Hydraulic actuator using MR fluid. The performance of valve depends on the magnetic circuit design. Present study deals with a new design of MR valve. The finite element analysis is carried out on this valve to optimize its design. The design of the magnetic circuit is accomplished by magnetic finite element software such as Finite Element Method Magnetic (FEMM). The Model dimensions of MR valve, material properties and the circuit properties of valve coil are taken into account. The results of analysis are presented in terms of magnetic strength and magnetic flux density. The valve can be operated with variable flow rate by varying the current. It i

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Publication Date
Fri Jul 01 2016
Journal Name
Journal Of Engineering
Optimization of Hole Cleaning In Iraqi Directional Oil Wells
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Efficient cuttings transport and hole cleaning are very important factors for obtaining an effective drilling operation. In an inclined and horizontal drilling, hole cleaning issue is a common and complex problem.

   The scope of this research is to study the drilling parameters which affect hole cleaning in Iraqi directional wells through studying and analyzing some drilled wells ( vertical , directional (30 degree) , directional (60 degree) and horizontal ).An excel sheet is prepared to calculate carrying capacity index which represents an indicator for good hole cleaning in different sections. The study indicated through the field investigations, practical experiences and theoretical calculations tha

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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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