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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
Wed May 01 2019
Journal Name
Journal Of Engineering
Optimization of Friction Stir Welding Process Parameters to joint 7075-T6 Aluminium Alloy by Utilizing Taguchi Technique
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In this study, a 3 mm thickness 7075-T6 aluminium alloy sheet was used in the friction stir welding process. Using the design of experiment to reduce the number of experiments and to obtain the optimum friction stir welding parameters by utilizing Taguchi technique based on the ultimate tensile test results. Orthogonal array of L9 (33) was used based on three numbers of the parameters and three levels for each parameter, where shoulder-workpiece interference depth (0.20, 0.25, and 0.3) mm, pin geometry (cylindrical thread flat end, cylindrical thread with 3 flat round end, cylindrical thread round end), and thread pitch (0.8, 1, and 1.2) mm) this technique executed by Minitab 17 software. The results showed th

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Publication Date
Fri May 05 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
...Show More Authors

Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

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Publication Date
Tue Mar 12 2019
Journal Name
Al-khwarizmi Engineering Journal
Optimization of Diffusion Bonding of Pure Copper (OFHC) with Stainless Steel 304L: .
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This work deals with determination of optimum conditions of direct diffusion bonding welding of austenitic stainlesssteel type AISI 304L with Oxygen Free High Conductivity (OFHC) pure copper grade (C10200) in vacuum atmosphere of (1.5 *10-5 mbr.). Mini tab (response surface) was applied for optimizing the influence of diffusion bonding parameters (temperature, time and applied load) on the bonding joints characteristics and the empirical relationship was evaluated which represents the effect of each parameter of the process. The yield strength of diffusion bonded joint was equal to 153 MPa and the efficiency of joint was equal to 66.5% as compared with hard drawn copper. The diffusion zone reveals high microhardness than coppe

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
Determination of Nickel and Cobalt in Cosmetic Products Marketed in Iraq Using Spectrophotometric and Microfluidic Paper-based Analytical Device (µPADs) Platform
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Two quantitative, environment-friendly and easily monitored assays for Ni (II) and Co (III) ions analysis in different lipstick samples collected from 500-Iraqi dinars stores located in Baghdad were introduced. The study was based on the reaction of nickel (II) ions with dimethylglyoxime (DMG) reagent and the reaction of cobalt (III) ions with 1-nitroso-2-naphthol (NN) reagent to produce colored products. The color change was measured by spectrophotometric method at 565 nm and 430 nm for Ni and Co, respectively, with linear calibration graphs in the concentration range 0.25-100 mg L-1 (Ni) and 0.5-100 mg L-1 (Co) and LOD and LOQ of 0.11 mg L-1 and 0.36 mg L-1 (Ni), and 0.15 mg L-1 an

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Rosiglitazone , Metformin or both for Treatment of Polycystic Ovary Syndrome
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         This study was designed to show the advantages of using the combination of metformin and rosiglitazone over using each drug alone in treatment of women with polycystic ovary syndrome (PCOS).Forty four women with PCOS were classified into 3 groups , group 1 received rosiglitazone (4mg/day) for 3 months , group ΙΙ received metformin ( 1500 mg/day)for three months and groupΙΙΙ received the combination ( rosiglitazone 4mg/day + metformin 1500 mg/day) for the same period of treatment   . The blood samples were drawn before treatment and after 3 months of treatment . The fasting serum glucose , insulin , progesterone , testosterone , leutinizing hormone were measure

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Publication Date
Sun Sep 02 2012
Journal Name
Baghdad Science Journal
Batch and Flow-Injection Spectrophotometric Determination of Procaine HCl in Pharmaceutical Preparations Via Using Diazotization and Coupling Reaction
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Simple and sensitive batch and Flow-injection spectrophotometric methods for the determination of Procaine HCl in pure form and in injections were proposed. These methods were based on a diazotization reaction of procaine HCl with sodium nitrite and hydrochloric acid to form diazonium salt, which is coupled with chromatropic acid in alkaline medium to form an intense pink water-soluble dye that is stable and has a maximum absorption at 508 nm. A graphs of absorbance versus concentration show that Beer’s law is obeyed over the concentration range of 1-40 and 5-400 µg.ml-1 of Procaine HCl, with detection limits of 0.874 and 3.75 µg.ml-1 of Procaine HCl for batch and FIA methods respectively. The FIA average sample throughput was 70 h-1. A

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Publication Date
Thu Jul 01 2021
Journal Name
Journal Of Physics: Conference Series
Wireless Optimization Algorithm for Multi-floor AP deployment using binary particle swarm optimization (BPSO)
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Abstract<p>Optimizing the Access Point (AP) deployment is of great importance in wireless applications owing the requirement to provide efficient and cost-effective communication. Highly targeted by many researchers and academic industries, Quality of Service (QOS) is an important primary parameter and objective in mind along with AP placement and overall publishing cost. This study proposes and investigates a multi-level optimization algorithm based on Binary Particle Swarm Optimization (BPSO). It aims to an optimal multi-floor AP placement with effective coverage that makes it more capable of supporting QOS and cost effectiveness. Five pairs (coverage, AP placement) of weights, signal threshol</p> ... Show More
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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Mathematical Modelling of Gene Regulatory Networks
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    This research includes the use of an artificial intelligence algorithm, which is one of the algorithms of biological systems which is the algorithm of genetic regulatory networks (GRNs), which is a dynamic system for a group of variables representing space within time. To construct this biological system, we use (ODEs) and to analyze the stationarity of the model we use Euler's method. And through the factors that affect the process of gene expression in terms of inhibition and activation of the transcription process on DNA, we will use TF transcription factors. The current research aims to use the latest methods of the artificial intelligence algorithm. To apply Gene Regulation Networks (GRNs), we used a progr

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