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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
Tue Jan 01 2019
Journal Name
Baghdad Science Journal
Synthesis of new five-membered hetrocyclic compounds from 2-furfuryl mercaptan derivative and evaluation of their biological activity
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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 studied using potentiomet

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Scopus (10)
Scopus
Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Educational And Psychological Researches
The effect of teaching design in accordance with cluster thinking strategies on First-grade-intermediate students’ achievement in science
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The current study aims to develop a teaching design in accordance with cluster thinking strategies and explore the effect of this teaching design on students’ achievement in science. To this end, the null hypothesis was adopted: there is no statistically significant difference at the level of (0, 05) between experimental group who adopted the teaching design in learning science and control group who follow the traditional method in learning the same subject. To test the null hypothesis, total of (74) students from Al-Alaama Hussain Mahfooth intermediate school were selected intentionally for the academic year 2016-2017. The sample divided into two equal groups when all the variables (age, prior achievement of science,

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Publication Date
Mon Jul 01 2019
Journal Name
International Journal Of Computer Science And Mobile Computing
Color Image Compression of Inter-Prediction Base
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Publication Date
Tue Feb 24 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Expression of Ki67 and p53 as proliferation and apoptosis markers in adenoid cystic carcinoma
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Background: Adenoid cystic carcinoma (ACC) constitutes about 4% of salivary epithelial tumors and is the second common malignant epithelial salivary gland tumor involving both the major and minor salivary glands. Aims of the study is to evaluate immunohistochemical expression of Ki67 and p53 proteins in ACC. Materials and Methods: immunohistochemical analyses of fifteen cases of formalin – fixed paraffin – embedded tissues blocks of ACC of salivary glands using ki67 and p53 antibodies. Results: ki67 was expressed in 6 of 15 ACC (40%) while p53 aberration was demonstrated in 11 of tumor (73.3%). There was a statistically significant difference between the expression of ki67 and p53 proteins in ACC cases (p value = 0.041). Pearson’s cor

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Publication Date
Sat Nov 28 2020
Journal Name
The Iraqi Journal Of Science
Removal of Aniline Blue from Textile Wastewater using Electrocoagulation with the Application of the Response Surface Approach
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This paper investigated the treatment of textile wastewater polluted with aniline blue (AB) by electrocoagulation process using stainless steel mesh electrodes with a horizontal arrangement. The experimental design involved the application of the response surface methodology (RSM) to find the mathematical model, by adjusting the current density (4-20 mA/cm2), distance between electrodes (0.5-3 cm), salt concentration (50-600 mg/l), initial dye concentration (50-250 mg/l), pH value (2-12 ) and experimental time (5-20 min). The results showed that time is the most important parameter affecting the performance of the electrocoagulation system. Maximum removal efficiency (96 %) was obtained at a current density of 20 mA/cm2, distance be

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Publication Date
Sun Jan 01 2017
Journal Name
Aro-the Scientific Journal Of Koya University
A Comparative Study for String Metrics and the Feasibility of Joining them as Combined Text Similarity Measures
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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Parametric Study of Active Solar Heating Using a Pebble Bed as a Thermal Collector and Storage Unit
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In this study, pebble bed as an absorber and storage material was placed in a south facing, flat plate air-type solar collector at fixed tilt angle of (45°). The effect of this material and differ- ent parameters on collector efficiency has been investigated experimentally and
theoretically. Two operation modes were employed to study the performance of the solar air heater. An inte- grated mode of continuous operation of the system during the period of (11:00 am – 3:00 pm) and non-integrated mode in which the system stored the solar energy through the day then used the stored energy during the period of (3:00 pm – 8:00 pm). The results of parametric study in case of continuous operating showed that the maximum average temperatur

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Publication Date
Tue Feb 24 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of the Efficiency of Three Different Obturation Techniques to Obturate the Isthmus Area of Roots Canals Prepared by Two Different Instrumentation Techniques (An In Vitro Study)
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Background: The isthmus is a difficult area in the root canal complex to manage. The research aimed to evaluate the efficiency of three different obturation techniques (lateral condensation, EandQ (thermoplasticized gutta percha system) and Soft Core (thermoplasticized core carrier gutta percha system)) to obturate the isthmus area of roots prepared by two different instrumentation techniques (rotary ProTaper universal and ProTaper Next systems). Material and method: Sixty freshly extracted teeth were randomly divided into two main groups (A and B) of 30 teeth each. Group A was prepared by rotary ProTaper Universal whereas group B was prepared by ProTaper Next system. Each main group was then randomly subdivided into three subgroups of 10 t

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Engineering
Impact of the Weir Slit Location, the Flow Intensity and the Bed Sand on the Scouring Area and Depth at the Dam Upstream
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A total of 48 experiments were conducted to investigate the impact of slit weir dimensions and locations on the maximum scour depth and scour area created upstream. The slit weir model was a 110 mm slit opening, and it was installed at the end of the working section in a laboratory flume. The flume was 10.0 m long, 30 cm wide, 30 cm deep, and almost middle. It includes a 2 m working section with a mobile bed with 110 mm in thickness. In the mobile bed, two types of nonuniform sand (with a geometric standard deviation of 1.58 and 1.6) were tested separately. The weir dimensions and location were changed with flow rates. Then dimensions of the slit weir were changed from 60 x 110 mm to 60 x 70 mm (width x height), while th

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Publication Date
Mon Apr 10 2023
Journal Name
Current Microbiology
Influence of Light Color on Power Generation and Microalgae Growth in Photosynthetic Microbial Fuel Cell with Chlorella Vulgaris Microalgae as Bio-Cathode
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