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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
Fri Dec 01 2023
Journal Name
Baghdad Science Journal
Effect of Celery (Apium graveolens L.) Microgreens on Drosophila melanogaster
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Celery (Apium graveolens L. ; family : Apiaceae) was often used as a spice in daily food. However, this plant contains many antioxidant compounds useful for attenuating neurodegenerative disorders including Parkinson's disease. Planting celery in the form of microgreens harvested 15 days was expected to increase the content of bioactive compounds. In the current study, we intended to evaluate the neuromodulatory potential of methanol extract of celery microgreens on fruit flies (Drosophila melanogaster Meigen : family Drosophilidae ; ordo : Diptera) which were exposed to paraquat. Neuroprotective capacity was assessed by survival rate, locomotor performance, lipid peroxidation and dopamine content after being treated wi

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Publication Date
Sun Jan 02 2011
Journal Name
Education College Journal/al-mustansiriyah
Double Stage Shrinkage Estimators of Two Parameters Generalized Rayleigh Distribution
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
the coincidence lefschetz number for self-maps of lie groups
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Let/. It :0 ---0 G be any two self maps of a compact connected oriented Lie group G. In this paper, for each positive integer k , we associate an integer with fk,hi . We relate this number with Lefschetz coincidence number. We deduce that for any two differentiable maps f, there exists a positive integer k such that k 5.2+1 , and there is a point x C G such that ft (x) = (x) , where A is the rank of G . Introduction Let G be an n-dimensional com -pact connected Lie group with multip-lication p ( .e 44:0 xG--+G such that p ( x , y) = x.y ) and unit e . Let [G, G] be the set of homotopy classes of maps G G . Given two maps f , f G ---• Jollowing [3], we write f. f 'to denote the map G-.Gdefined by 01.11® =A/WO= fiat® ,sea Given a point g

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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Performance Estimation of Heat Exchanger Operates By Evaporative Cooling Manner
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        In this study the design and installation of evaporative air cooler was carried out using completely outdoor air (fresh air) according to two stage evaporative cooling principle. The laboratory equipment was installed by designing and manufacturing a cross flow plate heat exchanger, where aluminum plates used for this purpose with dimensions (50 × 30 × 40 cm). The surfaces of heat exchanger were covered by sawdust from wetted channels side, to increase the percentage of wetting these surfaces and hence improve the performance and efficiency of air cooler.

        An experimental study was carried out to estimate the performance of cooling system, where som

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Publication Date
Tue Jun 15 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Pathological Mechanisms of Obesity-Related Glomerulopathy: A review article
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The rising prevalence of obesity-related glomerulopathy (ORG) occurs in accordance with the rising prevalence of obesity worldwide. Clinically ORG is manifested by slowly progressing microalbuminuria that may develop to clinically evident proteinuria. Pathological characteristics of ORG include glomerular hypertrophy in the presence or absence of focal segmental glomerulosclerosis (FSGS). ORG can develop into clinically overt chronic renal insufficiency or even end-stage kidney disease. This article reviews the most important mechanisms for the development of ORG; that are abnormal renal hemodynamics, stimulation of renin-angiotensin-aldosterone system (RAAS), impairment of insulin sensetivity, ectopic lipid deposition, adipose tissue cy

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Publication Date
Mon Apr 01 2019
Journal Name
Journal Of Engineering
Two Stage Evaporative Cooling of Residential Building Using Geothermal Energy
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The weather of Iraq has longer summer season compared with other countries. The ambient temperature during this season reaches over 50 OC which makes the evaporative cooling system suitable for this climate. In present work, the two-stage evaporative cooling system is studied. The first stage is indirect evaporative cooling (IEC) represented by two heat exchangers with the groundwater flow rate (5 L/min). The second stage is direct evaporative cooling (DEC) which represents three pads with groundwater flow rates of (4.5 L/min). The experimental work was conducted in July, August, September, and October in Baghdad. Results showed that overall evaporative efficiency of the system (two coils with three pads each

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Publication Date
Wed Jan 28 2026
Journal Name
Imam Ja'afar Al-sadiq University Journal Of Legal Studies
The legal framework for the protection of new plant varieties
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TRIPS agreement was The first to apply protection by patents. However, this type of protection, which grants exclusive and monopoly rights to patent owners, came at the expense of developing countries which are considered rich in biodiversity and also at the expense of traditional and poor knowledge of modern technologies. The release of new plant varieties has led to the emergence of biopiracy and looting of the rights of developing countries without a license

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Improved Automatic Registration Adjustment of Multi-source Remote Sensing Datasets
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Registration techniques are still considered challenging tasks to remote sensing users, especially after enormous increase in the volume of remotely sensed data being acquired by an ever-growing number of earth observation sensors. This surge in use mandates the development of accurate and robust registration procedures that can handle these data with varying geometric and radiometric properties. This paper aims to develop the traditional registration scenarios to reduce discrepancies between registered datasets in two dimensions (2D) space for remote sensing images. This is achieved by designing a computer program written in Visual Basic language following two main stages: The first stage is a traditional registration p

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Publication Date
Sat Oct 20 2018
Journal Name
Journal Of Economics And Administrative Sciences
Solve the problem of assignment by using multi-Objective programming
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he assignment model represents a mathematical model that aims at expressing an important problem facing enterprises and companies in the public and private sectors, which are characterized by ensuring their activities, in order to take the appropriate decision to get the best allocation of tasks for machines or jobs or workers on the machines that he owns in order to increase profits or reduce costs and time As this model is called multi-objective assignment because it takes into account the factors of time and cost together and hence we have two goals for the assignment problem, so it is not possible to solve by the usual methods and has been resorted to the use of multiple programming The objectives were to solve the problem of

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Publication Date
Fri Nov 01 2013
Journal Name
The Iraqi Postgraduate Medical Journal
Treatment of Tinea Corporis by Topical 10% Zinc Sulfate Solution
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KE Sharquie, AA Noaimi, S Al-Hashimy, IGF Al-Tereihi, The Iraqi Postgraduate Medical Journal, 2013 - Cited by 5

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