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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
Thu Jun 29 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Synthesis of Novel Porphyrin Derivatives and Investigate their Application in Sensitized Solar Cells
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Solar energy has significant advantages compared to conventional sources such as coal and natural gas, including no emissions, no need for fuel, and the potential for installation in a wide range of locations with access to sunlight. In this investigation, heterocyclic derivatives were synthesized from several porphyrin derivatives (4,4',4",4"'-(porphyrin-5,10,15,20-tetrayl) tetra benzoic acid) compound (3), obtained by reaction Pyrrole with 4-formyl benzoic acid. Subsequently, porphyrin derivative-component amides 5a, 5b, and 5c were produced by reacting compound (3) with amine derivatives at a 1:4 molar ratio. These derivatives exhibited varying sensitivities for utilization in solar cells, with compound 5a displaying the highest power

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Publication Date
Tue Aug 01 2017
Journal Name
Iosr Journal Of Dental And Medical Sciences (iosr-jdms)
Is deferasirox As Effective As Desferrioxamine in Treatment of Iron Overload In Patients With Thalassemia Major?
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Publication Date
Tue Dec 26 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental Modeling and Optimization of Fatigue Life and Hardness of Carbon Steel CK35 under Dynamic Buckling
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Abstract

 

The aim of this paper is to model and optimize the fatigue life and hardness of medium carbon steel CK35 subjected to dynamic buckling. Different ranges of shot peening time (STP) and critical points of slenderness ratio which is between the long and intermediate columns, as input factors, were used to obtain their influences on the fatigue life and hardness, as main responses. Experimental measurements of shot peening time and buckling were taken and analyzed using (DESIGN EXPERT 8) experimental design software which was used for modeling and optimization purposes. Mathematical models of responses were obtained and analyzed by ANOVA variance to verify the adequacy of the models. The resul

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Publication Date
Fri Jan 01 2010
Journal Name
Thesis
Design and Implementation proposed Encoding and Hiding Text in an Image
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NAA Mustafa, University of Sulaimani, Ms. c Thesis, 2010 - Cited by 4

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Publication Date
Mon Jan 01 2024
Journal Name
Scripta Medica
The value of dynamic contrast-enhanced MRI and diffusion-weighted sequence in the evaluation of endometrial lesions
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Background/Aim: Endometrial abnormalities represent a diagnostic challenge due to overlapping imaging features with normal endometrium. Aim of this study was to assess accuracy of dynamic contrast-enhanced and diffusion-weighted magnetic resonance imaging (MRI) in evaluation of endometrial lesions in comparison with T2 and to assess local staging validity and degree of myometrial invasion in malignancy. Methods: Forty patients with abnormal vaginal bleeding or sonographic thickened endometrial were recruited. MRI examination of pelvis was per-formed using 1.5 T scanner with a pelvic array coil. Conventional T1-and T2, dynamic contrast-enhanced (DCE) sequences and diffusion-weighted image (DWI) were performed. Results: Mean age of pa

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Publication Date
Sun Dec 27 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Phytochemical Investigation and Anti-angiogenic Examination of Iraqi Vigna radiata L. Seeds and Sprouts
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Abstract

  The objective of this study was to investigate the phytochemical constituents of two different parts of Vigna radiata (seeds and sprouts), and identify their  anti angiogenic activity .the goal was achieved by Preliminary qualitative phytochemical screening for crude ethanolic extract of two parts of plant

 ; rat aorta anti-angiogenesis assay had been conducted for both extracts .   isolation , separation and purification of some phytochemical constituents that belong to important groups (flavonoids) from  n-butanol fraction extract of Vigna radiata plant had been done in pure form by using preparative thin layer chromatography ( PTLC ) and then

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Publication Date
Thu Dec 01 2022
Journal Name
Tropical Journal Of Natural Product Research
Alterations in Biochemical Parameters and Antioxidant Enzymes in Male Mice as Biomarkers of Exposure to Pollution with Cadmium
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There is currently a significantly larger concentration of toxins in our environment than there was in the past. This is mostly attributable to the expansion of modern industry. This investigation was conducted in order to investigate various haematological and biochemical changes in order to determine the effects of Cd on the liver and kidney. Because of its long biological half-life, it is considered hazardous to human health. The effect of sub-lethal doses (40, 80 and 120 mg\Kg) of Cadmium (Cd) on male mice were evaluated for 4 weeks, and analysis was done to estimate their biochemical parameters and antioxidant enzymes. The results showed that Cd-treated mice had considerably lower packed cell volume, red blood cells, and haemoglobin. W

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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New Fused Heterocyclic Compounds Consisting of Benzodiazepine, Quinoxaline, Benzimidazole and Thiazole Rings
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In this study, new heterocyclic compounds were synthesized through the cyclization reactions of o-phenylenediamine (1) with various organic reagents. Benzodiazepine derivatives (2-4) were obtained by reaction of (1) with ethylacetoacetate, malonic acid and acetyl acetone.Treatment of compound (1) with chloroacetamide, chloroacetic acid, p-bromophenacyl bromide and oxalic acid dihydrate afforded quinoxaline derivatives (5-8), respectively. Reaction of compound (1) with benzoic acid, piperonal, cyclohexanone and carbon disulfide resulted in the formation of compounds (9-12), respectively. Finally, reaction of compound (12) with chloroacetic acid in the presence of potassium hydroxide produced compound (13).

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Publication Date
Tue Mar 05 2024
Journal Name
International Journal Of Science And Research (ijsr)
Evaluation of Adherence to Methotrexate in a Sample of Iraqi Patients with Rheumatoid Arthritis Receiving Anti - TNF Medications
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Publication Date
Fri Jan 01 2021
Journal Name
Bionatura
STUDY THE TIGRIS RIVER IN SOUTH OF BAGHDAD CITY AND MAY USE IT AS IRRIGATION WATER
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