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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
Mon Feb 21 2022
Journal Name
Applied Sciences
The Behavior of Hybrid Fiber-Reinforced Concrete Elements: A New Stress-Strain Model Using an Evolutionary Approach
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Several stress-strain models were used to predict the strengths of steel fiber reinforced concrete, which are distinctive of the material. However, insufficient research has been done on the influence of hybrid fiber combinations (comprising two or more distinct fibers) on the characteristics of concrete. For this reason, the researchers conducted an experimental program to determine the stress-strain relationship of 30 concrete samples reinforced with two distinct fibers (a hybrid of polyvinyl alcohol and steel fibers), with compressive strengths ranging from 40 to 120 MPa. A total of 80% of the experimental results were used to develop a new empirical stress-strain model, which was accomplished through the application of the parti

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Publication Date
Tue Jan 29 2019
Journal Name
Journal Of The College Of Education For Women
Compared to Estimate the volume of runoff Basins valley Dwiridj my way (SCS-CN), (GIUH) using (GIS)
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The valley Dwiridj of drainage basins task that lies east of Iraq and thus we have in this study the application of tow models athletes on the three basins of the valley to get Mor e values accurate to Estimate the volume of runoff and peak discharge and time climax and through the use of Technology remote sensing (GIS),has been show through the application of both models, that the maximum value for the amount of Dwiridj valley of (1052/m3/s) According to Equation (SCS-CN) and about (1370.2/m3/s)by approach (GIUH) that difference is the amount of discharge to the Equation (SCS-CN) ar not accurate as(GIUH) approaches Equation ecalling the results of the Field ces Department of damand reservoirs that the volume of runoff to the valley wase

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Publication Date
Mon May 18 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The Measurements of Maxillary Alveolar Bone Density at 13-15 Years Age by Using Spiral Computerized Tomography
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Background: Bone density is a major factor that affect mini implant primarily stability; no Iraqi studies have evaluated bone density related to mini-implant placement for orthodontic anchorage at age 13 -15 years. The present research aims to evaluate gender, side and site differences in the bone density at various orthodontic implant sites for the maxillary alveolar bone. Materials and methods: Twenty nine individuals (16 males and 13 females) had subjected to clinical examination, then 64-multislice computed tomography scan data were evaluated and bone density was measured in Hounsfield unit at 21 points (9 points for each side and 3 points between the right and left central incisors) . Results: The results obtained showed that there ar

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Publication Date
Fri Dec 15 2023
Journal Name
Bionatura Journal. Ibero-american Journal Of Biotechnology And Life Sciences
Efficacy of the entomopathogenic fungus, Metarhizium anisoplae, against Khapra beetle Trogoderma granarium (Coleoptera: Dermestidae) under laboratory conditions
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Publication Date
Sat Apr 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Application the generalized estimating equation Method (GEE) to estimate of conditional logistic regression model for repeated measurements
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Conditional logistic regression is often used to study the relationship between event outcomes and specific prognostic factors in order to application of logistic regression and utilizing its predictive capabilities into environmental studies. This research seeks to demonstrate a novel approach of implementing conditional logistic regression in environmental research through inference methods predicated on longitudinal data. Thus, statistical analysis of longitudinal data requires methods that can properly take into account the interdependence within-subjects for the response measurements. If this correlation ignored then inferences such as statistical tests and confidence intervals can be invalid largely.

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Publication Date
Fri Mar 21 2025
Journal Name
The Indonesian Journal Of Community And Occupational Medicine
Observance of the Adherence to Antibiotic Prescriptions by Iraqi Dental Patients: A Different Perspective on Antimicrobial Resistance
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Background: The excessive use and abuse of antibiotics contribute to bacterial resistance, raising the risk of complications and treatment failures. This study investigates adherence to antibiotic prescriptions among Iraqi dental patients, highlighting implications for antimicrobial resistance.Objective: To assess adherence levels and identify factors influencing antibiotic therapy compliance among dental patients.Methods: A cross-sectional survey was conducted in which adult dental patients aged 18 and older, who had been prescribed antibiotics within the past year, participated. The modified Morisky Medication Adherence Scale-8 items was used to evaluate adherence, and data were analyzed with IBM SPSS Statistics software V26.Results: Amon

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Publication Date
Mon Jan 01 2024
Journal Name
Ieee Access
A Direct Solution Scheme for Wide-Angle Electromagnetic Scattering Problems Using Compressive Sensing-Based Method of Moments
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Publication Date
Wed Feb 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
(The trade-off between privatization Options General contracting firms Using the strategic analysis of the external environment
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Discussed the research variables are important, privatization options and strategic analysis of the external environment, and that the purpose of the research is the trade-off between privatization options and choose the most appropriate alternative in proportion to the external environment, the research aims to determine the privatization the most appropriate option for companies and public contracting, showing the importance of the study provide the privatization of public companies as a strategy can all its way public sector organizations from the transfer of work practices or private sector organizations and mechanisms to it as contributing to improving the level of skills Develop the current and future level of performance,

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Publication Date
Sun Apr 06 2014
Journal Name
Journal Of Economics And Administrative Sciences
Modeling Absolute Deviations Method by using Numerical Methods to measure the dispersion of the proposal for error
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Is in this research review of the way minimum absolute deviations values ​​based on linear programming method to estimate the parameters of simple linear regression model and give an overview of this model. We were modeling method deviations of the absolute values ​​proposed using a scale of dispersion and composition of a simple linear regression model based on the proposed measure. Object of the work is to find the capabilities of not affected by abnormal values by using numerical method and at the lowest possible recurrence.

 

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Publication Date
Wed Oct 17 2018
Journal Name
Iraqi Journal Of Laser
Thermal Effects of 940 nm Diode Laser on Dental Socket Blood after Teeth Extraction for Diabetic Patients
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Abstract: Background: High percentage of diabetes patients complain from post extraction hemorrhage. Many types of hemostatic materials are used to stop bleeding after teeth extraction: diode lasers are good hemostatic agents owing to their highly absorption by hemoglobin therefore they are used in soft tissue procedures with relatively no effects on dental hard tissues due to their poorly absorption by water and hydroxyapatite. Objectives: The aim of this study is to evaluate the efficiency of diode laser to assist the clot formation after tooth extraction for type II diabetes patients with minimum temperature elevation to prevent periodontal destruction. Materials and methods: From 12 type II diabetes patients (7 males and 5 females wi

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