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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 Mar 10 2021
Journal Name
Baghdad Science Journal
DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative: Carbon Steel Corrosion
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
Effect of pyridine and pyridine with substituent on photoluminescence of nanoparticles CdS prepared by liquid –liquid interface reaction
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Liquid – liquid interface reaction is the method for
preparation nanoparticles (NP'S) which depend on the super
saturation of ions that provide by using the system that consist from
toluene and water, the first one is above the second to obtain
nanoparticles (NP's) CdS at the interface separated between these
two immiscible liquid. The structure properties were characterized by
XRD-diffraction and transmission electron microscopy.
The crystalline size estimate from X-ray diffraction pattern
using Scherer equation to be about 7nm,and by TEM analysis give us
that ananosize is about 5 nm which give a strong comparable with
Bohr radius. Photoluminescence analysis give two emission peak,
the first one around

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Plasma Spectroscopy Diagnostics of V2O5 at a Variable of Operating Power and Pressure With Radio Frequency Magnetron Sputtering.
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   In this paper, we investigate the basic characteristics of "magnetron sputtering plasma" using the target V2O5. The "magnetron sputtering plasma" is produced using "radio frequency (RF)" power supply and Argon gas. The intensity of the light emission from atoms and radicals in the plasma measured by using "optical emission spectrophotometer", and the appeared peaks in all patterns match the standard lines from NIST database and employed are to estimate the plasma parameters, of computes electron temperature and the electrons density. The characteristics of V2O5 sputtering plasma at multiple discharge provisos are studied at the "radio frequency" (RF) power ranging from 75 - 150 Wat

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Publication Date
Mon Jan 23 2023
Journal Name
Pakistan Heart Journal
The Impact of Claus Meyer on Metacognitive Thinking and Learning the Skill of Defending the Court with Volleybal
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The study aimed to prepare a measure of metacognitive thinking commensurate with learning the skill, preparing educational units using the Claus Meyer model for metacognitive thinking, and learning the skill of defending the court in volleyball. To identify the effect of educational units using the model (and Claus Meyer) for metacognitive thinking and learning the skill of defending the court in volleyball. The two researchers used the experimental approach with the design of the experimental and control groups.The research community consisted of students of the second stage / College of Physical Education and Sports Sciences / University of Baghdad for the academic year 2021-2022, whose number is (385) st

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Publication Date
Wed Jul 01 2020
Journal Name
Plant Archives
Effect of spraying with organic and bio-fertilizers on some growth characteristics of sunflower plant (Helianthus Annuus L.)
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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Advanced Biotechnology And Experimental Therapeutics
Investigation of the relationship between matrix metalloproteinase-9 and tissue inhibitor of metalloproteinase with SARS CoV-2 infections
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SARS-CoV-2 stands for severe acute respiratory syndrome coronavirus 2 which is the causative agent of spreading coronavirus disease 2019 that is known as COVID-19 pandemic, the disease leads to severe acute respiratory illness. Matrix metalloproteinases- 9 (MMP-9) plays several important physiological functions. This enzyme could also be implicated in the "cytokine storm" in some way, which may represent one of the possible scianrios during coronavirus infection, in addition to its role in the mechanism of lung fibrosis on molecular basis.. The tissue inhibitors of metalloproteinase (TIMPs) are well characterized for controlling the activity of MMPs in extracellular matrix remodeling. They also considered as signaling molecules anal

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Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Mechanical Evaluation of Pure Titanium Dental Implants Coated with a Mixture of Nano Titanium Oxide and Nano Hydroxyapatite
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Background: The type of dental implant surface is one of many factors that determine the success of implant restoration. This study aimed to study the effect of mixture of nano titanium oxide with nanohydroxyapatite coating of screw shaped CPTi dental implant on bond strength at bone implant interface by torque removal test related to two healing periods (2 and 6 weeks). Materials and methods: Dip coating process was performed to get an even coating layer on CPTi screws. X-ray diffraction (XRD) analysis and microscopical examination were performed on the coating surfaces of the CPTi. The tibia of 10 white New Zealand rabbits was chosen as implantation sites. The tibia of each rabbit received two screws, one was coated with mixture of nanoT

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Crossref (5)
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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Advanced Biotechnology And Experimental Therapeutics
Investigation of the relationship between matrix metalloproteinase-9 and tissue inhibitor of metalloproteinase with SARS CoV-2 infections
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SARS-CoV-2 stands for severe acute respiratory syndrome coronavirus 2 which is the causative agent of spreading coronavirus disease 2019 that is known as COVID-19 pandemic, the disease leads to severe acute respiratory illness. Matrix metalloproteinases- 9 (MMP-9) plays several important physiological functions. This enzyme could also be implicated in the "cytokine storm" in some way, which may represent one of the possible scianrios during coronavirus infection, in addition to its role in the mechanism of lung fibrosis on molecular basis.. The tissue inhibitors of metalloproteinase (TIMPs) are well characterized for controlling the activity of MMPs in extracellular matrix remodeling. They also considered as signaling molecules anal

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Scopus (5)
Crossref (1)
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Publication Date
Thu Feb 26 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Estimation of the linear dimensional changes of autoclave cured acrylic resin with multiple palatal depths and investment materials
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Background: Dimensional changes of acrylic denture bases after polymerization results in need for further adjustments or even ends with technical failure of the finished dentures. The purpose of this study was to estimate the linear dimensional changes for different palatal depths when using multiple investment materials and polymerization techniques. Materials and methods: Ninety upper complete denture bases were constructed for this study. They were divided into two main groups according to the polymerization methods: conventional water bath and experimental autoclave (short and long cycles). Each main group was further subdivided into three subgroups according to the palatal depth (shallow, medium and deep). Furthermore, for each palatal

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Publication Date
Wed Jun 26 2019
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Synthesis, Characterization Antimicrobial Activities Studies Of Mixed-Ligand Complexes Of Curcumin And Anthranilic Acid With Bivalent Metals Chlorides
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