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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 Nov 15 2024
Journal Name
Azerbaijan Chemical Journal
EVALUATION OF ANTIOXIDANT ACTIVITY OF NOVEL ORGANOTIN COMPLEXES DERIVED FROM A NEWLY SYNTHESIZED LIGAND AND THEIR STRUCTURAL CHARACTERIZATION
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In this work, of New Ligand [(E)-5-hydroxy-4-(3-(4-methoxy phenyl) acryl amido) naphthalene -1- sulfonic acid] (ANS) was prepared by reflexing reaction of 4-amino-5-hydroxy naphthalene sulfonic acid with para methoxy cinnamic acid, this produced and described chemical was employed as ligand to prepare tri and di-organotin complexes by condensation reaction with the salts of organotin chloride (phenyl, butyl, and methyl tin chloride). Specialized methods, including elemental analysis, (tin and proton) magnetic resonance, and infrared spectra, were used to identify the complexes. DPPH (2,2-diphenyl-1-picrylhydrazyl) and CUPRAC (Cupric Reducing Antioxidant Capacity) are both commonly used methods for measuring antioxidant capacity in v

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Publication Date
Thu Dec 31 2020
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
EVALUATING THE QUALITY OF IMPORTED AND LOCAL FLOUR IN TERMS OF QUALITY WITH IRON AND FOLIC ACID AND ITS COMPLIANCE WITH IRAQI STANDARD: EVALUATING THE QUALITY OF IMPORTED AND LOCAL FLOUR IN TERMS OF QUALITY WITH IRON AND FOLIC ACID AND ITS COMPLIANCE WITH IRAQI STANDARD
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Food fortification has an important and necessary role in compensating for the shortage of nutritional micronutrients, especially in developing and least developed countries. So, 12 samples of flour available in the local market, whether imported or locally produced flour, were obtained during 2019. The amount of base metal of the necessary iron element in the flour models studied which are available in local markets, measured by spot testing and was compared with the values ​​that should be added according to the specification Iraqi standard. Results revealed the qualitative evaluation of iron in locally produced flour does not conform to the Iraqi standard and is almost free of any reinforcement. While the percentage of imp

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Publication Date
Fri Jul 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The vocational Adjustment of workers according to the analysis of job and design ((Local Research in the technology al information and communication office in the parliament))
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Abstract

The purpose of the present paper is to light on the relationship between jobs design, analysis and its reflections on reinforcing workers' vocational adjustment. The present paper aims to accomplish cognitive and applied goals, top of which, test of functional analysis ability to have effect upon workers' vocational adjustment via job design directly and indirectly owning to the virtual factor practiced by these practices on the sought organization. The problem of the present paper comes with many, the most important is the of how to bolster and back up worker's technical adjustment through good and accurate design for the job.

Based on this problem and goals as to expla

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Publication Date
Fri Apr 24 2015
Journal Name
Plos One
Environmental Response and Genomic Regions Correlated with Rice Root Growth and Yield under Drought in the OryzaSNP Panel across Multiple Study Systems
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Publication Date
Thu Apr 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Prediction of the number of births in the Governorate of Basra for the period (1998-2050)
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The adoption of many mathematical concepts contributes to the construction of models of sports and the population can be interpreted to explain the movement and growth of the population lead to proper planning to manage the requirements of the population and meet their needs of providing education or providing medical services, health and others. In this study, the number of births in the Governorate of Basrah for the period (1998-2050) is estimated to be based on the assumption that the population of the visually impaired is a stable society. If the rate of growth is (0.0492), some demographic indicators are important for maintaining the average age of women at pregnancy (27.817). Each woman will give birth (3.74) female birth d

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Publication Date
Fri Oct 02 2020
Journal Name
Biochemical & Cellular Archives
Retinoids and rexinoids as vitamin A analogs.
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Vitamin A, namely retinol is still the most proper agent for modulating so many biochemical reactions and biological functions in different tissues and organs. In addition to the provitamins A and α, βand γ-carotenoids that are present in various foods from either animal or plant origin, retinoids and rexinoids form the natural and synthetic analogs that are chemically related or unrelated and can be added as food supplements for deficiency disorders of vitamin A or used to alleviate or treat certain health problems such as skin carcinoma, acne, skin aging and dermatitis.

Publication Date
Wed Jun 28 2023
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
PREPARATION OF A COMBINATION OF NANO- MEDICINAL PLANTS AS ANTIOXIDANTS AND MICROORGANISMS: PREPARATION OF A COMBINATION OF NANO- MEDICINAL PLANTS AS ANTIOXIDANTS AND MICROORGANISMS
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ABSTRACT

            The controversy is currently revolving around industrial additives, including antioxidants, their negative effects on consumer health and the emergence of various and various diseases, which led scientists and researchers to intensify most studies on natural antioxidants and their synthesis from medicinal plants mentioned in ancient medicine and in divine books as potential antioxidants of increasing importance. Therefore, this study was designed to synthesize silver nitrate particles from plant leaf extracts (Figs, Olives, and Moringa) and study their effect on bacterial inhibition of each of the undesirable Coliform bacteria (E-Coli,

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Publication Date
Sun Mar 01 2020
Journal Name
Journal Of Engineering
Wellbore Breakouts Prediction from Different Rock Failure Criteria
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One of the wellbore instability problems in vertical wells are breakouts in Zubair oilfield. Breakouts, if exceeds its critical limits will produce problems such as loss circulation which will add to the non-productive time (NPT) thus increasing loss in costs and in total revenues. In this paper, three of the available rock failure criteria (Mohr-Coulomb, Mogi-Coulomb and Modified-Lade) are used to study and predict the occurrence of the breakouts. It is found that there is an increase over the allowable breakout limit in breakout width in Tanuma shaly formation and it was predicted using Mohr-Coulomb criterion. An increase in the pore pressure was predicted in Tanuma shaly formation, thus; a new mud weight and casing pr

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Publication Date
Wed Sep 01 2021
Journal Name
International Journal Of Nonlinear Analysis And Application
Suggested methods for prediction using semiparametric regression function
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Ferritin is a key organizer of protected deregulation, particularly below risky hyperferritinemia, by straight immune-suppressive and pro-inflammatory things. , We conclude that there is a significant association between levels of ferritin and the harshness of COVID-19. In this paper we introduce a semi- parametric method for prediction by making a combination between NN and regression models. So, two methodologies are adopted, Neural Network (NN) and regression model in design the model; the data were collected from مستشفى دار التمريض الخاص for period 11/7/2021- 23/7/2021, we have 100 person, With COVID 12 Female & 38 Male out of 50, while 26 Female & 24 Male non COVID out of 50. The input variables of the NN m

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Synthesizing and Using Iron Oxide Nanoparticles as Nanocomposite in Cotton Fabrics Nanofinishing
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Metal oxide nanoparticles, including iron oxide, are highly considered as one of the most important species of nanomaterials in a varied range of applications due to their optical, magnetic, and electrical properties. Iron oxides are common compounds, extensive in nature, and easily synthesized in the laboratory. In this paper, iron oxide nanoparticles were prepared by co-precipitation of (Fe+2) and (Fe+3) ions, using iron (II and III) sulfate as precursor material and NH4OH solution as solvent at 90°C. After the synthesis of iron oxide particles, it was characterized using X-ray diffraction (XRD), infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). These tests confirmed the obtaining o

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