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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 Mar 30 2010
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Minimization of Toxic Ions in Waste Water Using Emulsion Liquid Membrane Technique
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In the present study, the removal of zinc from synthetic waste water using emulsion liquid membrane extraction technique was investigated. Synthetic surfactant solution is used as the emulsifying agent. Diphenylthiocarbazon (ditizone) was used as the extracting agent dissolved in carbon tetrachloride as the organic solvent and sulfuric acid is used as the stripping agent. The parameters that influence the extraction percentage of Zn+2 were studied. These are the ratio of volume of organic solvent to volume of aqueous feed (0.5-4), ratio of volume of surfactant solution to volume of aqueous feed (0.2-1.6), pH of the aqueous feed solution (5-10), mixing intensity (100-1000) rpm, concentration of extracting agent (20-400) ppm, surfactant co

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Publication Date
Sun Dec 22 2019
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Solubility and Dissolution Enhancement of Atorvastatin Calcium using Solid Dispersion Adsorbate Technique
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            Atorvastatin (ATR) is poorly soluble anti-hyperlipidemic drug; it belongs to the class II group according to the biopharmaceutical classification system (BCS) with low bioavailability due to its low solubility. Solid dispersions adsorbate is an effective technique for enhancing the solubility and dissolution of poorly soluble drugs.

          The present study aims to enhance the solubility and dissolution rate of ATR using solid dispersion adsorption technique in comparison with ordinary solid dispersion. polyethylene glycol 4000 (PEG 4000), polyethylene glycol 6000 (PEG 6000), Poloxamer188 and Poloxam

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Publication Date
Wed May 17 2023
Journal Name
International Journal Of Computational Intelligence Systems
Prediction of ROP Zones Using Deep Learning Algorithms and Voting Classifier Technique
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Abstract<p>Retinopathy of prematurity (ROP) can cause blindness in premature neonates. It is diagnosed when new blood vessels form abnormally in the retina. However, people at high risk of ROP might benefit significantly from early detection and treatment. Therefore, early diagnosis of ROP is vital in averting visual impairment. However, due to a lack of medical experience in detecting this condition, many people refuse treatment; this is especially troublesome given the rising cases of ROP. To deal with this problem, we trained three transfer learning models (VGG-19, ResNet-50, and EfficientNetB5) and a convolutional neural network (CNN) to identify the zones of ROP in preterm newborns. The dataset to train th</p> ... Show More
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Publication Date
Thu Oct 27 2022
Journal Name
Molecules
An insight into geometries and catalytic applications of CeO2 from a DFT outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Wed Oct 27 2021
Journal Name
Molecules
An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Scopus (26)
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Publication Date
Fri Dec 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Mitochondrial Copies Number and Some Renal Function Biomarkers in Type 2 Diabetes Mellitus on Metformin
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One of the most common metabolic illnesses in the world is diabetes mellitus. This metabolic disease is responsible for a large percentage of the burden of kidney damage and dysfunction. The goal of this study was to look into the renal function of diabetic patients using metformin monotherapy who came to Mosul's Al-Wafaa diabetes care and research facility. During the period 1 January 2021 to 30 April 2021, 47 patients with T2DM (age 50.48 7.74 years) were enrolled in this case-control study. These patients' results were compared to a control group of 47 seemingly healthy people (age 45.89 9.06 years). All participants' demographic and medical histories were acquired through the delivery of a questionnaire. Blood samples were collected

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Publication Date
Thu Apr 21 2022
Journal Name
Journal Of Petroleum Research And Studies
Smart Well Modelling for As Reservoir in AG Oil Field
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Intelligent or smart completion wells vary from conventional wells. They have downhole flow control devices like Inflow Control Devices (ICD) and Interval Control Valves (ICV) to enhance reservoir management and control, optimizing hydrocarbon output and recovery. However, to explain their adoption and increase their economic return, a high level of justification is necessary. Smart horizontal wells also necessitate optimizing the number of valves, nozzles, and compartment length. A three-dimensional geological model of the As reservoir in AG oil field was used to see the influence of these factors on cumulative oil production and NPV. After creating the dynamic model for the As reservoir using the program Petrel (2017.4), we

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Publication Date
Fri Dec 15 2023
Journal Name
Al-academy
Utilising modelling software to convert functional utensils into ceramic art.
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Contemporary art has been widely affected by technology, and ceramics production is no exception. As an ancient art that originates from clay and other humble materials found in the ground, ceramics is considered one of the most adaptable art forms. Once it is realised how flexible ceramics as a material is, it can be easily altered into endless forms and shapes. Therefore, it is vital for ceramics practitioners to find a relationship between this wonderful material and the media of contemporary art, culture and modelling software or technology in general so that they can take their deformable art pieces to a whole new level. Such a relationship is worth investigating. Thus, for the purposes of this research, several ceramic pieces were

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Publication Date
Tue Dec 05 2017
Journal Name
International Journal Of Science And Research (ijsr)
Multi Response Optimization of Submerged Arc Welding Using Taguchi Fuzzy Logic Based on Utility Theory
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Publication Date
Sun Apr 29 2012
Journal Name
Journal Of Karbala University
Optimization Quantitative Determination of Cimetidine in Pharmaceutical Preparations via Bromothymol Blue Using Central Composite Design
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