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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Sun Mar 26 2023
Journal Name
Wasit Journal Of Pure Sciences
Removal of malachite green by poly acrylic beads
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This work investigates removing the Malachite Green (MG) dye, the poly acrylic hydrogel beads used as a surface to adsorb the dye, the isotherm of adsorption was examined and aspects that influence it, like increasing heat, adding salt, the influence of dry beads and effect of shaking. according to the results, the effect of the adsorption has been found that it is matched to the Friendlish equation much more than Langmuir and Temkin equations. A positive relationship between the adsorption process and the increase in temperature is found that adsorption increases when the temperature increase. Also, the adsorption increased when the salt was added at a temperature (of 20 C0). As that the adsorption doesn’t budge by adding either

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
numerical solution of nth order linear dealy differential
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in this paper fourth order kutta method has been used to find the numerical solution for different types of first liner

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Publication Date
Sun May 20 2018
Journal Name
Romansy 22 – Robot Design, Dynamics And Control
Decentralized Adaptive Partitioned Approximation Control of Robotic Manipulators
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Publication Date
Mon Jul 01 2019
Journal Name
J. Pharm. Sci. & Res.
Synthesis of coumarin by Pechman reaction - A Review
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Phenol condensed with β-keto esters via Pechmann condensation to form derivatives of Coumarin in various reaction conditions by two ways. Present paper is comparative study of synthesis Coumarin with the yield of product , reaction time and reaction conditions.

Publication Date
Tue Sep 27 2022
Journal Name
Journal Of Engineering Research And Sciences
Images Compression using Combined Scheme of Transform Coding
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Some problems want to be solved in image compression to make the process workable and more efficient. Much work had been done in the field of lossy image compression based on wavelet and Discrete Cosine Transform (DCT). In this paper, an efficient image compression scheme is proposed, based on a common encoding transform scheme; It consists of the following steps: 1) bi-orthogonal (tab 9/7) wavelet transform to split the image data into sub-bands, 2) DCT to de-correlate the data, 3) the combined transform stage's output is subjected to scalar quantization before being mapped to positive, 4) and LZW encoding to produce the compressed data. The peak signal-to-noise (PSNR), compression ratio (CR), and compression gain (CG) measures were used t

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Publication Date
Wed Apr 28 2021
Journal Name
Journal Of Engineering
Deasphalting of Atmospheric Iraqi Residue using Different Solvents
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Different solvents (light naphtha, n-heptane, and n-hexane) are used to treat Iraqi Atmospheric oil residue by the deasphalting process. Oil residue from Al-Dura refinery with specific gravity 0.9705, API 14.9, and 0.5 wt. % sulfur content was used. Deasphalting oil (DAO) was examined on a laboratory scale by using solvents with different operation conditions (temperature, concentration of solvent, solvent to oil ratio, and duration time). This study investigates the effects of these parameters on asphaltene yield. The results show that an increase in temperature for all solvents increases the extraction of asphaltene yield. The higher reduction in asphaltene content is obtained with hexane solvent at operating conditions of (90 °C

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
REMOVAL OF COPPER ION FROM WASTEWATER BY FLOTATION
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Several industrial wastewater streams may contain heavy metal ions, which must be effectively removal
before the discharge or reuse of treated waters could take place. In this paper, the removal of copper( II)
by foam flotation from dilute aqueous solutions was investigated at laboratory scale. The effects of
various parameters such as pH, collector and frother concentrations, initial copper concentration, air flow
rate, hole diameter of the gas distributor, and NaCl addition were tested in a bubble column of 6 cm inside
diameter and 120 cm height. Sodium dodecylsulfate (SDS) and Hexadecyl trimethyl ammonium bromide
(HTAB) were used as anionic and cationic surfactant, respectively. Ethanol was used as frothers and the

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Publication Date
Wed May 10 2023
Journal Name
Journal Of Engineering
Improving the Properties of Gypsum By Using Additives
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Gypsum Plaster is an important building materials, and because of the availabilty of its raw materials. In this research the effect of various additives on the properties of plaster was studied , like Polyvinyl Acetate, Furfural, Fumed Silica at different rate of addition and two types of fibers, Carbon Fiber and Polypropylene Fiber to the plaster at a different volumetric rate. It was found that after analysis of the results the use of Furfural as an additive to plaster by 2.5% is the optimum ratio of addition to that it improved the flexural Strength by 3.18%.
When using Polyvinyl Acetate it was found that the ratio of the additive 2% is the optimum ratio of addition to the plaster, because it improved the value of the flexural stre

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Publication Date
Thu Jul 14 2022
Journal Name
Frontiers In Pharmacology
P2X7 Purinoceptor Affects Ectopic Calcification of Dystrophic Muscles
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Ectopic calcification (EC) of myofibers is a pathological feature of muscle damage in Duchenne muscular dystrophy (DMD). Mineralisation of muscle tissue occurs concomitantly with macrophage infiltration, suggesting a link between ectopic mineral deposition and inflammation. One potential link is the P2X7 purinoceptor, a key trigger of inflammation, which is expressed on macrophages but also up-regulated in dystrophic muscle cells. To investigate the role of P2X7 in dystrophic calcification, we utilised the Dmdmdx-βgeo dystrophin-null mouse model of DMD crossed with a global P2X7 knockout (P2rx7−/−

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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
The Digital Marketing of Art: سلام جبار جياد
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The arts global digital marketing activity is one of the most prominent manifestations of the contemporary transformation in the circulation of cultural products, and that this event has become a new knowledge event that deserves to be a framework for the problem of our current research, while this phenomenon is growing and developing to compete with the traditional marketing of art through galleries, exhibitions, auctions and museums. It is still the preserve of certain civilized and knowledge environments, and from here this research comes with the aim of shedding light on the mechanisms of digitizing the contemporary art market that have been linked to the two variables of the growing idea of indirect marketing through the intermediar

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