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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 Feb 19 2026
Journal Name
Journal Of Physical Education
A study of some variables biomechanics in clean and jerk for the world champions men and women
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Publication Date
Mon Dec 21 2020
Journal Name
International Journal Of Environmental Analytical Chemistry
Comparative study of embedded functionalised MWCNTs and GO in Ultrafiltration (UF) PVC membrane: interaction mechanisms and performance
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Publication Date
Sat Mar 30 2024
Journal Name
مجلة نسق
Education Skills and Their Role in the Health and Psychological Development of the Child An Anthropological Study
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The study highlighted the transformation of value systems and educational patterns between past and present, especially with the introduction of modern variables and means, such as mobile phones, the internet, social media, and others. These factors have contributed both positively and negatively to the study. The study highlights the integral role of the school in collaboration with the family in guiding and educating children. It also emphasizes the active role of the school in developing students' abilities and skills, either attracting them to school or vice versa. This includes an examination of the essential skills required in education and their role in achieving a state of psychological well-being and systematically developing child

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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Science
Structural, Optical, and Morphological Study of the Zinc Oxide Nano-Thin Films with Different Thickness Prepared by Pulsed Laser Deposition Technique
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The goal of this investigation is to prepare zinc oxide (ZnO) nano-thin films by pulsed laser deposition (PLD) technique through Q-switching double frequency Nd:YAG laser (532 nm) wavelength, pulse frequency 6 Hz, and 300 mJ energy under vacuum conditions (10-3 torr) at room temperature. (ZnO) nano-thin films were deposited on glass substrates with different thickness of 300, 600 and 900 nm. ZnO films, were then annealed in air at a temperature of 500 °C for one hour. The results were compared with the researchers' previous theoretical study. The XRD analysis of ZnO nano-thin films indicated a hexagonal multi-crystalline wurtzite structure with preferential growth lines (100), (002), (101) for ZnO nano-thin films with different thi

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Publication Date
Fri Jun 20 2025
Journal Name
Journal Of Kufa For Chemical Sciences
Synthesis, Spectroscopy characterization, theoretical study and biological activity of some new metal complexes with new Schiff base ligand derived from cefixime
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A set newly complexes with the general formula [M(L)Cl2] are resulting from the reaction of a new schiff base ligand [Ethyl (6R,7R)-7-((E)-2-((2-ethoxy-2- oxoethoxy)imino)-2-(2-(((E)-4-nitrobenzylidene) amino) thiazol -4- yl) acetamido) -8- oxo -3- vinyl -5- thia -1-aza bicyclo [4. 2.0] oct -2- ene -2- carboxylate] (L). This ligand was derived from the reaction of the two substances 4-nitrobenzaldehyde and precursor (P). Reaction the ligand with metal ions M= Mn(II), Co(II), Ni(II), Cu(II) and Cd(II) afforded new complexes which are characterized by FT-IR and Electronic Spectra. These measurements indicate that the complexes have a tetrahedral geometry. The Penicillin-Binding Protein 3 (PBP3) of Staphylococcus aureus and the target protein

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Publication Date
Mon Jan 01 2024
Journal Name
2nd International Conference For Engineering Sciences And Information Technology (esit 2022): Esit2022 Conference Proceedings
Calculating land surface temperature of South Baghdad by the using Landsat 8 images
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Theoretical Studies of Sum Optical Properties for InAs (001) by Surface Differential Reflectivity
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The real and imaginary part of complex dielectric constant for InAs(001) by adsorption of oxsagen atoms has been calculated, using numerical analysis method (non-linear least square fitting). As a result a mathematical model built-up and the final result show a fairly good agreement with other genuine published works.

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Strain Analysis of Surface Cracked Thin Flat Plate under Cycling Impact Loading Effect
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In this work, strains and dynamic crack growth were studied and analyzed in thin flat plate with a surface crack at the center, subjected to cycling low velocity impact loading for two types of aluminum plates (2024, 6061). Experimental and numerical methods were implemented to achieve this research. Numerical analysis using program (ANSYS11-APDL) based on finite element method used to analysis the strains with respect to time at crack tip and then find the velocity of the crack growth under cycling impact loading. In the experimental work, a rig was designed and manufactured to applying the cycling impact loading on the cracked specimens. The grid points was screened in front of the crack tip to measure the elastic-plas

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Publication Date
Mon Nov 01 2010
Journal Name
Iraqi Journal Of Physics
New Technique for Treatment of the dust accumulation from PV solar panels surface
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One of the most important problems facing the world today is the energy problem. The solution was in finding renewable energy sources such as solar energy. The solar energy applications in Iraq is facing many problems . One of the most important problems is the accumulation of dust on the solar panels surface which causes decreasing its performance sharply. In the present work, a new technique was presented by using two-axis solar tracking system to reduce the accumulated dust on the solar panel surface and compared it with the fixed solar panels which installed at tilt angles 30° and 45°. The results indicated that the maximum losses of the output power due to accumulation of dust on the fixed solar panels is about 31.4% and 23.1% res

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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Engineering
Fabrication Of TiO2 , V2O5 Thin Film (Super Hydrophobic Surface )By Powder Coating Technique
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In this research, deposition of titanium oxide (TiO2) and vanadium oxide (V2O5) thin film  in different mixing percentage  (0, 25 ,50, 75 and100)%   on the substrate of glass .The coating thickness was ( 50 nm  ).

In this research contact angle was measured and the effect of weather conditions. Results showed that the value of the contact angle of the prepared films reached its highest value at 50% (TiO2+V2O5) was 160º.

The results showed that the optical transmittance of TiO2 and V2O5 thin film decrease with increasing the deposition angle and decrease with increasing V2O5 pro

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