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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 Dec 01 2020
Journal Name
Baghdad Science Journal
Optimization of Voltammetric Determination of Dysprosium (III) Using Plackett-Burman and RSM-CCD Experimental Designs
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This study was aimed to develop an optimized Dy determination method using differential pulse voltammetry (DPV). The Plackett-Burman (PB) experimental design was used to select significant factors that affect the electrical current response, which were further optimized using the response surface method-central composite design (RSM-CCD). The type of electrolyte solution and amplitude modulation were found as two most significant factors, among the nine factors tested, which enhance the current response based on PB design. Further optimization using RSM-CCD shows that the optimum values for the tw

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Publication Date
Tue Sep 01 2020
Journal Name
Baghdad Science Journal
Oxidative Coupling Reaction for Micro Trace Analysis of Mebendazol Residual with p-bromoaniline in Presence of n- bromosuccinimide
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Rapid, reproducible and accurate method has been developed for the assay for of mebendazol (MBZ) residual assay. The method is based on alkaline hydrolysis of MBZ with sodium hydroxide then oxidation with N-bromosuccinimide (NBS) followed by coupling with 4-Bromoaniline (4-BA) to yield a highly colored product absorbed at maximum 434 nm. Regression analysis of linearity range was found (0.6-2.8) µg.ml-1.  The optimum conditions that affect the oxidation were studied. The developed method was found to be precise with mean value of relative standard deviation (1.153- 1.303) and accurate with relative error (-0.5940-1.7821) .The calculated molar absorptivity and sandal sensitivity values of (29825 L.mol-1.cm

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Publication Date
Sat Jan 03 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, structural investigations, XRD, DFT, anticancer and molecular docking study of a series of thiazole based Schiff base metal complexes
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A novel Schiff base (SB) ligand, abbreviated as HDMPM, resulted from the condensation of 2-amino-4-phenyl-5-methyl thiazole and 4-(diethylamino)salicyaldehyde, and its metal complexes with [Co(II), Cu(II), Ni(II), and Zn(II)] ions in high yield were formed. The physico-chemical techniques such as elemental analysis, molar conductance, IR, 1H and 13C NMR, mass spectroscopy, and electronic absorption studies were utilized to characterize the synthesized compounds. The studied compounds were examined for their possible anticancer activity against a number of human cancerous cell lines, including A549 lung carcinoma, HepG2 liver cancer, HCT116 colorectal cancer, and MCF-7 breast cancer cell lines, with doxorubicin serving as the standard. The s

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Publication Date
Thu Mar 12 2020
Journal Name
Al-khwarizmi Engineering Journal
Optimization the Effect of Electrode Material Change on EDM Process Performance Using Taguchi Method
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Electrical Discharge Machining (EDM) is a widespread Nontraditional Machining (NTM) processes for manufacturing of a complicated geometry or very hard metals parts that are difficult to machine by traditional machining operations. Electrical discharge machining is a material removal (MR) process characterized by using electrical discharge erosion. This paper discusses the optimal parameters of EDM on high-speed steel (HSS) AISI M2 as a workpiece using copper and brass as an electrode. The input parameters used for experimental work are current (10, 24 and 42 A), pulse on time (100, 150 and 200 µs), and pulse off time (4, 12 and 25 µs) that have effect on the material removal rate (MRR), electrode wear rate (EWR) and wear ratio (WR). A

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Publication Date
Fri Sep 03 2021
Journal Name
جامعة بغداد
محاضرات في الأديان الوضعية : دراسة موضوعية
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قسم المؤلف كتابه على ستة فصول تسبقها مقدمة وتعقبها حالمة، فقد أبانت المقدمة الدوافع والأسباب التي تقف وراء عنوان الكتاب، إذ وصفه بأنه يجمع بين دفتيه مادة علمية غايتها التعرف على بعض الأديان التي يدين معظم البلدان مع بيان تاريخ نشأتها ومناصريها. وقد حدد الديانات التي سيقتصر الكتاب على دراستها، وهي: الصابئة المندائيين والديانات الهندوسية والبوذية، والجينية والكونفوشية في الصين والشتوية في اليابان كونها من ا

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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Scopus (3)
Crossref (3)
Scopus Crossref
Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Sun Dec 31 2017
Journal Name
College Of Islamic Sciences
Mask technique in the poem "Christ after the crucifixion" for Bder Shaker Al_Sayab
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Research summary

Perhaps the methods of mask that Arab poets resorted to in our time are due to the conditions of oppression and political and social repression that the Arab poet suffered from; So he strived to circumvent it, and it became a justification for hiding behind it. The research is available on a number of topics that lead to the definition of the mask technique and the beginning of its prevalence in Arabic literature after the Second World War, especially in recent decades by benefiting from historical stories, fairy tales and legends of all kinds. As well as defining the mask idiomatically and linguistically, and the beginning of its use in ancient religious rituals, and the special place it had in Greek plays. Poets

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Publication Date
Tue Jun 12 2007
Journal Name
Iraqi Journal Of Laser
Nonlinear Optical Properties of CdS Thin Film Nanoparticles Using z-Scan Technique
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In the present work, a z-scan technique was used to study the nonlinear optical properties, represented by the nonlinear refractive index and nonlinear absorption coefficients of nanoparticles cadmium sulfide thin film. The sample was prepared by the chemical bath deposition method. Several testing were done including, x-ray, transmission and thickness of thin film. z-Scan experiment was performed at two wavelengths (1064 nm and 532 nm) and different energies. The results showed the effect of self-focusing in the material at higher intensities, which evaluated n2 to be (0.11-0.16) cm2/GW. The effect of two-photon absorption was studied, which evaluated β to be (24-106) cm/GW. In addition, the optical limiting behavior has been studied.

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