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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
Sun Oct 01 2017
Journal Name
Journal Of Mechanical Science And Technology
Optimization of a rectangular pin fin using elliptical perforations with different inclination angles
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Publication Date
Fri Jan 01 2021
Journal Name
Computers, Materials & Continua
Fused and Modified Evolutionary Optimization of Multiple Intelligent Systems Using ANN, SVM approaches
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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
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The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Study the Characteristic of the Coupling Parameter ( ? ) in Dusty Plasma by Computer modeling
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Computer modeling has been used to investing the Coulomb coupling parameter ?. The effects of the structure parameter K, grain charge Z, plasma density N, temperature dust grain Td, on the Coulomb coupling parameter had been studied. It was seen that the ? was increasing with increasing Z and N, and decrease with increasing K and T. Also the critical value of ? that the phase transfer of the plasma state from liquid to solid was studied.

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Publication Date
Wed Dec 05 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Spectrophotometric Determination of Chlordiazepoxide in Pharmaceutical Formulations via Oxidative Coupling Reaction with Phenothiazine
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Abstract

A sensitive, precise and reliable indirect spectrophotometric method for the determination of chlordiazepoxide (CDE) in pure and pharmaceutical dosage forms is described. The method is based on oxidative coupling reaction between amino group resulting from acidic decomposition of CDE with phenothiazine in the presence of sodium periodate to produce an intense green soluble dye that is stable and shows a maximum absorption at 602 nm. The calibration plot indicates that Beer’s law is obeyed over the concentration range of 0.1?50 µg/mL, with a molar absorptivity of 1×104 L/mol cm and correlation coefficient of 0.9994.All the conditions that affecting on the stability and sensitivity of the fo

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Publication Date
Thu Jan 01 2015
Journal Name
Journal Of Materials Science And Chemical Engineering
Extraction and Modelling of Oil from Eucalyptus camadulensis by Organic Solvent
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This work was conducted to study the extraction of eucalyptus oil from natural plants (Eucalyptus camadulensis leaves) by organic solvents. the effects of the main operating parameters were studied; type of solvent (n-hexane and ethanol), time to reach equilibrium, the temperature (45°C to 65°C) for n-hexane and (45°C to 75°C) for ethanol, solvent to solid ratio (5:1 to 8:1 (v/w)), agitation speed (0 to 900 rpm) and the particle size (0.5 to 2.5 cm) of fresh leaves to find the best processing conditions for the achieving maximum oil yield. The concentration of eucalyptus oil in solvent was measured by using UV-spectrophotometer. The results (for n-hexane) showed that the agitation speed of 900 rpm, temperature 65°C with solvent to soli

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Publication Date
Wed Apr 25 2012
Journal Name
The Nineteenth Scientific Conference The College Of Education \al-mustansiriyah University
Solution of Ordinary BVP's of Eighth Order Using Osculatory Interpolation Technique
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The aim of this paper is to present method for solving ordinary differential equations of eighth order with two point boundary conditions. We propose two-point osculatory interpolation to construct polynomial solution.

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Publication Date
Thu Aug 18 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Resource consumption accounting technique between traditional cost systems and contemporary cost management techniques in measuring the cost of products - A conceptual vision
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The contemporary business environment is witnessing increasing calls for modifications to the traditional cost system, and a trend towards adopting cost management techniques to provide appropriate financial and non-financial information for senior and executive departments, including the Resource Consumption Accounting (RCA) technique in question, which classifies costs into fixed and variable to support the decision-making process. Moreover, (RCA) combines two approaches to cost estimation, the first based on activity-based cost accounting (ABC) and the second on the German cost accounting method (GPK). The research aims to provide a conceptual vision for resource consumption accounting, after Considering it as an accounting te

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Publication Date
Mon Jul 01 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
Increasing confidence in full field modelling and water flood planning for a giant reservoir under primary depletion through Material Balance modelling
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Abstract<p>One of the principle inputs to project economics and all business decisions is a realistic production forecast and a practical and achievable development plan (i.e. waterflood). Particularly this becomes challenging in supergiant oil fields with medium to low lateral connectivity. The main objectives of the Production Forecast and feasibility study for water injection are:</p><p>1- Provide an overview of the total expected production profile, expected wells potential/spare capacity, water breakthrough timing and water cut development over time</p><p>2- Highlight the requirements to maintain performance, suggest the optimum developmen</p> ... Show More
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Publication Date
Mon Mar 27 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Evaluation of the Clinical use of Metformin or Pioglitazone in Combination with Meloxicam in Patients with Knee Osteoarthritis; using Knee Injury and Osteoarthritis outcome Score
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Osteoarthritis is the most prevalent arthritic disease and a leading cause of disability. The pathogenesis of osteoarthritis involves multiple etiologies, including variable degree of synovial inflammation. Metformin and pioglitazone could potentially reduce the levels and activity of inflammatory mediators. This may consider as a new therapeutic approach added to the current used drugs in an attempt to decrease the pain, inflammation, and improve daily activity and quality of life in patients with knee osteoarthritis.

This study designed to evaluate the clinical utility of using metformin or pioglitazone as anti-inflammatory agents in combination with non-steroidal anti-inflammatory drugs (NSAID) of selective type of cyclooxygen

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