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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 Jun 20 2025
Journal Name
Journal Of Kufa For Chemical Sciences
Biosynthesis of Zirconium Oxide Nanoparticles from Different Plant Extracts: A Review
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Determination of solar window for Baghdad city using pv system program
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Been using a pv system program to determine the solar window for Baghdad city . the solar window for any location can be determine by deviating left and right from the geographical south as well as deviation according to the amount of tilt angle with the horizon for fixed panel so that will not change the average of solar radiation incident over the whole year and this lead to help in the process of installation of fixed solar panel without any effect on annual output .the range of solar window for Baghdad city between two angles ( -8 - +8 ) degrees left to right of the geographical south and tilt angle that allowed for the horizon range between angles (21- 30) degrees so that the amount of solar radiation that falling on the solar pan

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Publication Date
Tue Jun 30 2009
Journal Name
Al-kindy College Medical Journal
Evaluation of Adhesions Induced Intestinal Obstruction following Abdominal Penetrating Missile Injuries
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Objectives: To evaluate the incidence of adhesions
induced intestinal obstruction after explorative laparotomy
due to bullet/shell injury in Al-Kindi teaching
hospital/Baghdad.
Results: Thirty-six out of the 76 cases with adhesions
induced intestinal obstruction (A.I.I.O.) had history of
laparotomy for penetrating missile injury, 26 of them were
explored as a method of management of A.I.I.O. with
mean age (22 for those explored, ٣٧ for those treated
conservatively), 16 of them presented within a year or less
from the previous surgery.
Methods: Comparative interventional prospective study of
cases with adhesions induced intestinal obstruction
admitted to the surgical wards in Al-Kindi teaching
h

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Publication Date
Mon Apr 13 2020
Journal Name
International Journal Of Research Inpharmaceutical Sciences
The UV light effects on pectinase production of Pantoea sp. bacteria
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Publication Date
Wed Dec 01 2021
Journal Name
International Journal Of Research In Social Sciences & Humanities. E-issn
CONCEPTS OF LITERATURE: COMPARATIVE LITERATURE BY HENRY GIFFORD (an Article REVIEW).
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BOOK REVIEW

Publication Date
Sun Aug 01 2021
Journal Name
Laser Micro- And Nano-scale Processing
Physical principles of laser–material interaction regimes for laser machining processes
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Lasers, with their unique characteristics in terms of excellent beam quality, especially directionality and coherency, make them the solution that is key for many processes that require high precision. Lasers have good susceptibility to integrate with automated systems, which provides high flexibility to reach difficult zones. In addition, as a processing tool, a laser can be considered as a contact-free tool of precise tip that became attractive for high precision machining at the micro and nanoscales for different materials. All of the above advantages may be not enough unless the laser technician/engineer has enough knowledge about the mechanism of interaction between the laser light with the processed material. Several sequential phenom

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Publication Date
Sat Jun 01 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis & Characterization of Chitosan Schiff Base Hydrogel for Controlled Drug Release
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Chitosan-schiff base with three different ratios of para-Dimethyl aminobenzaldehyde& chitosan Schiff base hydrogels have been prepared for controlled drug release study. The synthesized chitosan Schiff base and chitosan Schiff base hydrogel were characterized by FT-IR, UV-Visible, SEM, analysis. Swelling properties of the hydrogel were investigated at three different media pH (2, 7, 10). The swelling degree varied with the pH, amount of crosslinking agent glutaraldehyde and with the amount of paraDimethylaminobenzaldehyde for the hydrogels. All hydrogels were used for controlled drug release system. Aspirin was used as model drug, in three different buffer solution (2, 7, 10) as release media. The rate of release of drugs in the pH2 is more

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Publication Date
Fri Nov 01 2013
Journal Name
Journal Of Cosmetics, Dermatological Sciences And Applications
Treatment of active acne vulgaris by chemical peeling using TCA 35%
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KE Sharquie, AA Noaimi, EA Al-Janabi…, Journal of Cosmetics, Dermatological Sciences and Applications, 2013 - Cited by 13

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Publication Date
Mon May 01 2023
Journal Name
Clinical And Experimental Dental Research
Atypical clinical features of post COVID‐19 mucormycosis: A case series
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Abstract<sec><title>Objectives

This case series aims to evaluate patients affected with post COVID‐19 mucormycosis from clinical presentation to surgical and pharmacological treatment to improve the disease prognosis.

Material and Methods

This case series was conducted at a specialized surgery hospital in Baghdad Medical City for over 10 months. Fifteen cases who had mild to severe COVID‐19 infections followed by symptoms similar to aggressive periodontitis, such as mobility and bone resorption around the multiple maxillary teeth, were included in this case series.

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Publication Date
Wed Apr 01 2020
Journal Name
Biochem. Cell. Arch.
6-Mercaptopurine Derivatives: Maintenance Therapy Of Acute Lymphoblastic Leukemia: A Review
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