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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
Mon Jan 01 2024
Journal Name
Ieee Access
A Magnetic Field Concentration Method for Magnetic Flux Leakage Detection of Rail-Top Surface Cracks
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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences
Synthesis of new conjugates of some NSAIDs with sulfonamide as possible mutual prodrugs using tyrosine spacer for colon targeted drug delivery
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The purpose of this research work is to synthesize conjugates of some NSAIDs with sulfamethoxazole as possible mutual prodrugs to overcome the local gastric irritation of NSAID with free carboxyl group by formation of ester linkage that supposed to remain intact in stomach and may hydrolyze in intestine chemically or enzymatically; in addition to that attempting to target the synthesized derivative to the colon by formation of azo group that undergo reduction only by colonic bacterial azo reductaze enzyme to liberate the parent compound to act locally (treatment of inflammation and infections in colon)

Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of new Conjugates of some NSAIDs with Sulfonamide as Possible Mutual Prodrugs using Tyrosine Spacer for Colon Targeted Drug Delivery
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The purpose of this research work is to synthesize conjugates of some NSAIDs with sulfamethoxazole as possible mutual prodrugs to overcome the local gastric irritation of NSAID with free carboxyl group by formation of ester linkage that supposed to remain intact in stomach and may hydrolyze in intestine chemically or enzymatically; in addition to that attempting to target the synthesized derivative to the colon by formation of azo group that undergo reduction only by colonic bacterial azo reductaze enzyme to liberate the parent compound to act locally (treatment of  inflammation and infections in colon).

Key words: Mutual prodrug, Ester linkage, Azo bond, Colon targeting

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Publication Date
Fri Apr 29 2022
Journal Name
Iraqi Journal Of Agricultural Sciences
EFFECT OF OZONE ENRICHMENT AND SPRAYING WITH COCONUT WATER AND MORINGA EXTRACT ON VEGETATIVE GROWTH AND YIELD OF BROCCOLI PLANT UNDER HYDROPONIC SYSTEM WITH MODIFIED NFT TECHNOLOGY
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This study was carried out at University of Baghdad - College of Agricultural Engineering Sciences - Research Station B during the autumn season 2019-2020, in order to evaluate the effect of Ozone and the foliar application of coconut water and moringa extract on the growth of broccoli plant grown in modified NFT film technology. A factorial experiment (2*5) was carried out within Nested Design with three replicates. The ozone treatment was distributed into the main plots which consisted of oxygen (O2) and ozone (O3). The foliar application of organic nutrients were distributed randomly within each replicate including five treatments, which were the control treatment (T0), Coconut water with two concentrations of 50 (T1) and 100 ml.

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Publication Date
Wed Jun 29 2022
Journal Name
Iraqi Journal Of Agricultural Sciences
EFFECT OF OZONE ENRICHMENT AND SPRAYING WITH ORGANIC NUTRIENT ON NUTRIENT AND WATER USE EFFICIENCY AND FERTILIZER PRODUCTIVITY OF BROCCOLI PLANT CULTIVATED HYDROPONICALLY WITH MODIFIED NFT TECHNOLOGY.
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This study was carried out at University of Baghdad - College of Agricultural Engineering Sciences - research station B during the fall season of 2019-2020, in order to evaluate the effect of Ozone enrichment and the foliar application of organic nutrient  on nutrient and water use efficiency and fertilizer productivity of broccoli plant using the modified NFT film technology. A factorial experiment (2*5) was carried out within Nested Design with three replicates. The ozone treatment was distributed into the main plots which consisted of oxygen (O2) and ozone (O3). The foliar application of organic nutrients were distributed randomly within each replicate including five treatments, which were the control treatment (T0), Coconut wat

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Publication Date
Tue Jun 02 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis, characterization and Study Bioactivity of Silver Nanocomposites
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Publication Date
Wed Dec 01 2021
Journal Name
Iraqi Journal Of Physics
Study FTIR and AC Conductivity of Nanocomposite Electrolytes
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 In the present work polymer electrolytes were formulated using the solvent casting technique. Under special conditions, the electrolyte content was of fixed ratio of polyvinylpyrolidone (PVP): polyacrylonitrile (PAN) (25:75), ethylene carbonate (EC) and propylene carbonate (PC) (1:1) with 10% of potassium iodide (KI) and iodine I2 = 10% by weight of KI. The conductivity was increased with the addition of ZnO nanoparticles. It is also increased with the temperature increase within the range (293 to 343 K). The conductivity reaches maximum value of about (0.0296 S.cm-1) with (0.25 g) ZnO. The results of FTIR for blend electrolytes indicated a significant degree of interaction between the polymer blend (PVP and PAN)

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Publication Date
Sat Sep 30 2017
Journal Name
College Of Islamic Sciences
Revelation period And suspicions of Orientalists: Critical study
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With the narratives and sayings in the biography of the Prophet and the science of the Koran, Orientalists used this case as a pretext to distort the biography of the Prophet and his character and patience for his call. Researcher in the folds of his research.

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Publication Date
Sun Sep 29 2019
Journal Name
Annals Of Tropical Medicine And Public Health
Histopathological study of hepatic and pulmonary sheep's hydatidosis
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Publication Date
Tue Jun 02 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis, characterization and Study Bioactivity of Silver Nanocomposites
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The work include synthesis of nanocomposites (X / S / Ag) based on blend from Xanthan gum / sodium alginate polymers (X / S) with different loading of synthesized silver nanoparticales (0.01, 0.03 and 0.05 wt%) were added to the blend. The silver nanoparticles were prepared by reduction method and were characterized and analyzed using X-ray diffraction (XRD) and Atomic force microscope (AFM). XRD study showed the presence nanoparticle of silver with crystalline nature and face-centered cubic (FCC) structure and an average size of nanoparticles ranging from 32 to 37 nm. The surface study was performed using AFM which showed a fairly uniform shape to the nanocomposites and a spherical nature for the silver nanoparticles. The nanocomposite exh

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