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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 Dec 25 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Molecular Docking Study and Cytotoxicity Evaluation of some Quinazolinone Derivatives as Nonclassical Antifolates and Potential Cytotoxic Agents
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Abstract

A series of new 4(3H)-quinazolinone derivatives (S1-S4) were synthesized and characterized   by FTIR,1HNMR and 13CNMR .Their cytotoxic activity against a set of human cancer cell lines MCF-7 (breast) and A549 (lung) was evaluated using MTT assay. To detect their selectivity toward cancer cells, the compounds were also tested against epithelial cells derived from normal human fibroblast (NHF). Methotrexate (MTX) was used as a reference for comparison . All the tested compounds exhibited toxicity against the normal cells lower than cancer cells. All the tested compounds displayed higher cytotoxicity against lung cancer cell line (A549) than MTX with the most

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Publication Date
Thu May 01 2025
Journal Name
Microbes And Infectious Diseases
Molecular detection and the frequency of a pore-forming toxin in Enterococcus faecalis isolated from urinary tract infections
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Publication Date
Thu Dec 28 2023
Journal Name
The Iraqi Journal Of Veterinary Medicine
Molecular Identification and Phylogenetic Analysis of Salmonella‎ species ‎Isolated from Diarrheal Children and Dogs in Baghdad Governorate, ‎Iraq‎
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This work aimed to use conventional PCR to identify Salmonella‎ spp. that ‎were isolated from diarrheal children and healthy and diarrheic dogs based on four ‎virulence genes, hilA, stn, spvR‎, and marT. Sixteen Salmonella‎ isolates including: 9 ‎isolated from children's diarrhea from three species (S. Typhimurium, S. Enteritidis, S. ‎Typhi) and seven isolated from dogs including (S. Typhimurium, S. Enteritidis, S. ‎Muenchen), were identified primarily by several methods. The PCR products of the 16S ‎rRNA gene were sequenced and examined using BLAST analysis to find differences and ‎similarities between these Iraqi isolates and already-known global strains in order to ‎construct the phylogenetic tree of S.

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Publication Date
Sat Jan 01 2022
Journal Name
Mustansiriya Medical Journal
Molecular Detection of Agglutinin-Like Sequence 1 Gene in Candida albicans that is Isolated from Diabetic Foot Patients
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Objectives:

Candida albicans is a microbe living within the natural human flora and is found in the upper respiratory tract, mouth, intestines, and vagina. C. albicans is able to cause infections that range from superficial infections of the skin to life-threatening systemic infections.

Aim of Study:

Detection of virulence gene agglutinin-like sequence (ALS) 1 by using molecular technology from clinical samples (C. albicans

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Publication Date
Fri Sep 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Green Fabrication and Characterization of Zinc Oxide Nanoparticles using Eucalyptus Leaves for Removing Acid Black 210 Dye from an Aqueous Medium
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This study uses an environmentally friendly and low-cost synthesis method to manufacture zinc oxide nanoparticles (ZnO NPs) by using zinc sulfate. Eucalyptus leaf extract is an effective chelating and capping agent for synthesizing ZnO NPs. The structure, morphology, thermal behavior, chemical composition, and optical properties of ZnO nanoparticles were studied utilizing FT-IR, FE-SEM, EDAX, AFM, and Zeta potential analysis. The FE-SEM pictures confirmed that the ZnO NPs with a size range of (22-37) nm were crystalline and spherical. Two methods were used to prepare ZnO NPs. The first method involved calcining the resulting ZnO NPs, while the second method did not. The prepared ZnO NPs were used as adsorbents for removing acid black 210

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Publication Date
Tue Jun 01 2010
Journal Name
Al-khwarizmi Engineering Journal
Land Use/Cover Change Analysis Using Remote Sensing Data: A Case Study, Zhengzhou Area, Henan Province, China
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In the last two decades, arid and semi-arid regions of China suffered rapid changes in the Land Use/Cover Change (LUCC) due to increasing demand on food, resulting from growing population. In the process of this study, we established the land use/cover classification in addition to remote sensing characteristics. This was done by analysis of the dynamics of (LUCC) in Zhengzhou area for the period 1988-2006. Interpretation of a laminar extraction technique was implied in the identification of typical attributes of land use/cover types. A prominent result of the study indicates a gradual development in urbanization giving a gradual reduction in crop field area, due to the progressive economy in Zhengzhou. The results also reflect degradati

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
Using the Non- Homogenous Poisson Processes with Queuing Theory in the Emergency Department in Al-Tifel Teaching Central Hospital (Al-Iskan)
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In this paper, the using of Non-Homogenous Poisson Processes, with one of the scientific and practical means in the Operations Research had been carried out, which is the Queuing Theory, as those operations are affected by time in their conduct by one function which has a cyclic behavior, called the (Sinusoidal Function). (Mt / M / S) The model was chosen, and it is Single Queue Length with multiple service Channels, and using the estimating scales (QLs, HOL, HOLr) was carried out in considering the delay occurring to the customer before his entrance to the service, with the comparison of the best of them in the cases of the overload.

Through the experiments

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Publication Date
Thu Sep 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
Determination Of The Efficient Production Plans For Al-Shaheed Public Company By Using Tatget Motad Model Under Risk And Uncertainty
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The research aims to derive the efficient industrial plans for Al – shaheed public company under risk by using Target MOTAD as a linear alternative  model for the quadratic programming models.

The results showed that there had been a sort of (trade- off) between risk and the expected gross margins. And if the studied company strives to get high gross margin, it should tolerate risk and vice versa. So the management  of Al- Shaheed Company to be invited to apply the suitable procedures in the production process, in order to get efficient plans that improves it's  performance .

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Publication Date
Mon Sep 01 2014
Journal Name
Al-khwarizmi Engineering Journal
Numerical Investigation of Transient Heat Conduction through a Thermal Insulation of Temperature Dependant Thermal Properties
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The two-dimensional transient heat conduction through a thermal insulation of temperature dependent thermal properties is investigated numerically using the FVM. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner surface with a step change in temperature and subjected at its outer surface with a natural convection boundary condition associated with a periodic change in ambient temperature and heat flux of solar radiation. Two thermal insulation materials were selected. The fully implicit time scheme is selected to represent the time discretization. The arithmetic mean thermal conductivity is chosen to be the value of the approximated thermal conductivity at the i

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Publication Date
Tue Sep 08 2020
Journal Name
Baghdad Science Journal
Modified BFGS Update (H-Version) Based on the Determinant Property of Inverse of Hessian Matrix for Unconstrained Optimization
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The study presents the modification of the Broyden-Flecher-Goldfarb-Shanno (BFGS) update (H-Version) based on the determinant property of inverse of Hessian matrix (second derivative of the objective function), via updating of the vector s ( the difference between the next solution and the current solution), such that the determinant of the next inverse of Hessian matrix is equal to the determinant of the current inverse of Hessian matrix at every iteration. Moreover, the sequence of inverse of Hessian matrix generated by the method would never  approach a near-singular matrix, such that the program would never break before the minimum value of the objective function is obtained. Moreover, the new modification of BFGS update (H-vers

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