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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 Jan 01 2021
Journal Name
Materials Today:proceeding
Modification of CR39 surfaces by 193 nm ArF laser for biomaterial sensing
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Scopus
Publication Date
Tue Oct 30 2018
Journal Name
Https://www.researchgate.net/journal/civil-engineering-journal-2476-3055
Developing Water Quality Index to Assess the Quality of the Drinking Water
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In the present study, an attempt has been to develop a new water quality index (WQI) method that depends on the Iraqi specifications for drinking water (IQS 417, 2009)  to assess the validity of the Euphrates River for drinking by classifying the quality of the river water at different stations along its entire reach inside the Iraqi lands. The proposed classifications by this method are: Excellent, Good, Acceptable, Poor, and Very poor. Eight water quality parameters have been selected to represent the quality of the river water these are: Ion Hydrogen Concentration (pH), Calcium (Ca), Magnesium (Mg), Sodium (Na), Chloride (Cl), Sulphate (SO_4), Nitrate (NO_3), and Total Dissolved Solids (TDS). The variation of the water quality p

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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of International Dental And Medical Research
Evaluation of selection criteria for patients indicated for fixed orthodontic appliance treatment
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Scopus
Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Public Health Research & Development
Antibacterial Activity of <i>Lactobacillus</i> spp. Against <i>Listeria monocytogenes</i>
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Publication Date
Sat Jan 25 2020
Journal Name
Indian Journal Of Forensic Medicine &amp; Toxicology
Color Stability of Different Aesthetic Resin Composite Materials: A Digital Image Analysis
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Publication Date
Thu Mar 01 2018
Journal Name
International Journal Of Mechanical Engineering And Technology (ijmet)
Information model of plastic products formation process duration by injection molding method
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Publication Date
Tue Oct 30 2018
Journal Name
Iraqi Journal Of Physics
Optical properties of ZnO/MgF2 bilayer thin films prepared by PVD technique
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Zinc Oxide (ZnO) is considered as one of the best materials already used as a window layer in solar cells due to its antireflective capability. The ZnO/MgF2 bilayer thin film is more efficient as antireflective coating. In this work, ZnO and ZnO/MgF2 thin films were deposited on glass substrate using pulsed laser deposition and thermal evaporation deposition methods. The optical measurements indicated that ZnO thin layer has an energy gap of (3.02 eV) while ZnO/MgF2 bilayer gives rise to an increase in the energy gap. ZnO/MgF2 bilayer shows a high energy gap (3.77 eV) with low reflectance (1.1-10 %) and refractive index (1.9) leading to high transmittance, this bilayer could be a good candidate optical material to improve the performance

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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
Determination of Destruction Levels Caused by Earthquakes Using Grip RADIUS 99 Program
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The most universal and basic damages caused by an earthquakes are buildings damage and human casualties. A simplified method, the RADIUS 99 Tool is used to calculate seismic intensity (shaking) distribution, buildings damage, number of casualties and lifelines damage, due to assumed earthquake scenario. In this study, Al - Kadhmiya sector in Baghdad city was chosen for assessing seismic risk, for this purpose, this area was divided into mesh of 1*1 km2 cell size, and a scenario of (Manjil) earthquake (that struck Iran in 1990) was utilized with following earthquake magnitudes (5 and 7), with epicenter distance (3, 10 and 100 km), and depths (2 and 5 km). It was found that, the best soil types for constructions are those with medium and h

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Publication Date
Thu Dec 01 2022
Journal Name
Al-khwarizmi Engineering Journal
BER Performance Improvement of Dual Chaotic Maps Based on STBC Communication System
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Sensitive information of any multimedia must be encrypted before transmission. The dual chaotic algorithm is a good option to encrypt sensitive information by using different parameters and different initial conditions for two chaotic maps. A dual chaotic framework creates a complex chaotic trajectory to prevent the illegal use of information from eavesdroppers. Limited precisions of a single chaotic map cause a degradation in the dynamical behavior of the communication system. To overcome this degradation issue in, a novel form of dual chaos map algorithm is analyzed. To maintain the stability of the dynamical system, the Lyapunov Exponent (LE) is determined for the single and dual maps. In this paper, the LE of the single and dual maps

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Publication Date
Sun Jan 01 2012
Journal Name
Ibn Al- Haitham J. Fo R Pure & Appl. Sci
Multiple Mixing Ratios of Gamma Rays From Reaction Using a2-ratio Method
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The -multiple mixing ratios of γ-transitions from levels of populated in the are calculated in the present work by using the a2-ratio methods. We used the experimental coefficient (a2) for two γ-transitions from the same initial state, the statistical tensor, which is related to the a2-coefficient would be the same for the two transitions. This method was used in a previous work for pure transitions or which can be considered pure. In these cases the multiple mixing ratios for the second transition ( ) equal zero, but in our work we applied this method for mixed γ-transitions and then the multiple mixing ratio ( ) is known for one transition. Then we calculate the ( ) value and versareversa. The weight average of the -values calcu

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