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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
Wed May 13 2015
Journal Name
International Journal Of Current Microbiology And Applied Sciences
First Record of Hairy Rove Beetle, Creophilus maxillosus (Linnaeus, 1758)(Coleoptera; Staphylinidae) for Iraq
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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Quality Evaluation of Al-Rasheed Ready Concrete Mixture Plant By Using Six Sigma Approach
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The objective of this research work is to evaluate the quality of central concrete plant of Al-Rasheed Company by using Six Sigma approach which is a measure of quality that strives for near elimination of defects using the statistical methods to improve outputs that are critical to customers. The fundamental objective of Six Sigma methodology is the implementation of a measurement-based strategy that focuses on process improvement and variation reduction to reach delighting customers, and then suggesting an improvement system to improve the production of concrete in Al-Rasheed State Contracting Construction Company.
A field survey includes two parts (open and close questionnaire) that aimed to get the data and information required f

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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Physics: Conference Series
The Annual Inhalation Radiation Effective Dose Estimations for Hookah Tobacco Smoking of Baghdad’s Publics
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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Medicine And Life
An overview of neuro-ophthalmic disorders at Jenna Ophthalmic Center, Baghdad, Iraq (2021-2022)
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Neuro-ophthalmic disorders are often documented individually for each illness, with little data available on their overall incidence and pattern. The overall incidence of neuro-ophthalmic illnesses in Iraq is still not recorded. This study aimed to evaluate the clinical, demographic, and etiological features of patients seeking consultation at an Iraqi neuro-ophthalmology clinic. A prospective cross-sectional observational research was conducted at the Janna Ophthalmic Center in Baghdad, Iraq. The center serves a diverse patient population from various governorates. All newly diagnosed patients with neuro-ophthalmic disorders who visited the neuro-ophthalmological clinic, regardless of gender or age group, were included. The neuro-ophthalmo

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Publication Date
Thu Jun 30 2022
Journal Name
Iraqi Journal Of Laser
PDF Fiber Laser Effect on Bond Strength of Titanium implant abutment to Resin Cement
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Aim: surface modification of titanium using fiber laser 1064 nm to enhance the bond strength to resin cement. Material and Methods: thirty titanium discs of 0.6 cm x 0.3 cm (diameter and thickness respectively) were categorized after preparation into three groups (n=10) as follows: control group with no surface treatment and two test groups were treated with fiber laser after estimation the appropriate parameters in the pilot study which are 81 ns pulse duration, 30,000 Hz frequency, 50 µm spot size and 10,000 mm/s scanning speed and different average power values (10 W and 20 W) depending on the tested group. Titanium discs surface characterization was performed by scanning electron microscope (SEM), a

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Publication Date
Sun Mar 01 2020
Journal Name
Iraqi Journal Of Physics
Blood Vessels Detection of Diabetic Retinopathy from Retinal Fundus Image using Image Processing Techniques
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Early detection of eye diseases can forestall visual deficiency and vision loss. There are several types of human eye diseases, for example, diabetic retinopathy, glaucoma, arteriosclerosis, and hypertension. Diabetic retinopathy (DR) which is brought about by diabetes causes the retinal vessels harmed and blood leakage in the retina. Retinal blood vessels have a huge job in the detection and treatment of different retinal diseases. Thus, retinal vasculature extraction is significant to help experts for the finding and treatment of systematic diseases. Accordingly, early detection and consequent treatment are fundamental for influenced patients to protect their vision. The aim of this paper is to detect blood vessels from

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Publication Date
Sat Jan 25 2025
Journal Name
Indonesian Journal Of Chemistry
Synthesis of CuO Nanoparticles from Copper(II) Schiff Base Complex: Evaluation via Thermal Decomposition
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Copper oxide (CuO) nanoparticles were synthesized through the thermal decomposition of a copper(II) Schiff-base complex. The complex was formed by reacting cupric acetate with a Schiff base in a 2:1 metal-to-ligand ratio. The Schiff base itself was synthesized via the condensation of benzidine and 2-hydroxybenzaldehyde in the presence of glacial acetic acid. This newly synthesized symmetric Schiff base served as the ligand for the Cu(II) metal ion complex. The ligand and its complex were characterized using several spectroscopic methods, including FTIR, UV-vis, 1H-NMR, 13C-NMR, CHNS, and AAS, along with TGA, molar conductivity and magnetic susceptibility measurements. The CuO nanoparticles were produced by thermally decomposing the

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Publication Date
Tue Dec 25 2018
Journal Name
Journal Of Engineering Science And Technology
RIETVELD TEXTURE REFINEMENT ANALYSIS OF LINDE TYPE A ZEOLITE FROM X-RAY DIFFRACTION DATA
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Publication Date
Wed Dec 28 2022
Journal Name
Structural Concrete
Enhancement of RC T‐beams toughness using laced stirrups reinforcement for blast response predictions
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Abstract<p>The dynamic behavior of laced reinforced concrete (LRC) T‐beams could give high‐energy absorption capabilities without significantly affecting the cost, which was offered through a combination of high strength and ductile response. In this paper, LRC T‐beams, composed of inclined continuous reinforcement on each side of the beam, were investigated to maintain high deformations as predicted in blast resistance. The beams were tested under four‐point loading to create pure bending zones and obtain the ultimate flexural capacities. Transverse reinforcement using lacing reinforcement and conventional vertical stirrups were compared in terms of deformation, strain, and toughness changes of the tes</p> ... Show More
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Publication Date
Mon Apr 17 2023
Journal Name
International Journal Of Veterinary Science And Medicine
Donor variability of ovine bone marrow derived mesenchymal stem cell - implications for cell therapy
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