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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 Oct 09 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Force decay of orthodontic elastomeric chains by using three different mechanisms simulating canine retraction
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Background: The ideal force-delivery system must: provide optimal tooth moving forces that elicit the desired effects, be comfortable and hygienic for the patient, require minimal operator manipulation and patient cooperation and provide rapid tooth movement with minimal mobility during orthodontic therapy, the elastomeric chains have the greatest potential to fulfill these requirements. Materials and Methods: This in vitro study was designed to determine the effect of three different mechanisms for canine retraction : (6-3 , 6-5-3 and chain loop ) on the load relaxation behavior of three types of elastomeric chains : (maximum clear , maximum silver and extreme silver) from the same company (Ortho Technology company) with two different bran

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Publication Date
Wed Sep 05 2007
Journal Name
Neural Network World
A canonical generic algorithm for likelihood estimator of first order moving average model parameter
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The increasing availability of computing power in the past two decades has been use to develop new techniques for optimizing solution of estimation problem. Today's computational capacity and the widespread availability of computers have enabled development of new generation of intelligent computing techniques, such as our interest algorithm, this paper presents one of new class of stochastic search algorithm (known as Canonical Genetic' Algorithm ‘CGA’) for optimizing the maximum likelihood function strategy is composed of three main steps: recombination, mutation, and selection. The experimental design is based on simulating the CGA with different values of are compared with those of moment method. Based on MSE value obtained from bot

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Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The extent of the industrial company's response to blue market strategy indicators: Applied research
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The current research aims to describe the level of responsiveness and awareness of the officials of the General Company for Construction Industries to the indicators of the blue market strategy of (1. reduction 2. exclusion 3. increase 4. innovation) and the degree of prioritization according to their importance as well as the differences in the responses of the sample investigated according to the personal variables. As a main tool in the collection of data from the sample, which consisted of(34) officers (Associate, Manager, Section Manager, Division Officer) in the company being investigated, and computed mean, standard deviations, percentage weights,and test (x2 )  based on the SPSS. The research reached the following

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Publication Date
Tue Nov 06 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Factors Affecting Birth Space Interval of Women Who Are Attending Primary Health Care Centers
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Objective: The aim of this study is to determine the factors affecting birth space interval in a sample of women.
Methodology: A cross-sectional study conducted in primary health centers in Al-Tahade and Al- Shak Omar in
Baghdad city. Data were collected by direct interview using questionnaire especially prepared for the study.
Sample size was (415) women in age group (20-40) years who were chosen randomly.
Results: Analysis of data shows highest rate of women (31.8%) had a birth space interval of (8-12) months
followed by (26.7%) had a birth space interval of (19-24) months, (20.2%) had a birth space interval of (>24)
months and (16.1%) had a birth space interval of (13-18) months respectively, while lower rate of w

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Publication Date
Fri Apr 22 2022
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Developing models to predicting the effect of crises on construction projects using MLR technique
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Publication Date
Mon Sep 01 2014
Journal Name
19th International Conference On Methods And Models In Automation And Robotics (mmar) 2014
A PSO-optimized type-2 fuzzy logic controller for navigation of multiple mobile robots
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Publication Date
Mon Sep 30 2024
Journal Name
Journal Of Obstetrics, Gynecology And Cancer Research
Effect of a Nutritional Education Program on Mother Knowledge Regarding Their Children Nutritional Status
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Solution of Nonlinear High Order Multi-Point Boundary Value Problems By Semi-Analytic Technique
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In this paper, we present new algorithm for the solution of the nonlinear high order multi-point boundary value problem with suitable multi boundary conditions. The algorithm is based on the semi-analytic technique and the solutions are calculated in the form of a rapid convergent series. It is observed that the method gives more realistic series solution that converges very rapidly in physical problems. Illustrative examples are provided to demonstrate the efficiency and simplicity of the proposed method in solving this type of multi- point boundary value problems.

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Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
Solving Linear Volterra – Fredholm Integral Equation of the Second Type Using Linear Programming Method
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In this paper, a new technique is offered for solving three types of linear integral equations of the 2nd kind including Volterra-Fredholm integral equations (LVFIE) (as a general case), Volterra integral equations (LVIE) and Fredholm integral equations (LFIE) (as special cases). The new technique depends on approximating the solution to a polynomial of degree  and therefore reducing the problem to a linear programming problem(LPP), which will be solved to find the approximate solution of LVFIE. Moreover, quadrature methods including trapezoidal rule (TR), Simpson 1/3 rule (SR), Boole rule (BR), and Romberg integration formula (RI) are used to approximate the integrals that exist in LVFIE. Also, a comparison between those methods i

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Publication Date
Tue May 28 2019
Journal Name
Al-khwarizmi Engineering Journal
Treatment of Waste Extract Lubricating Oil by Catalytic Cracking Process to Produce Light Fractions
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The catalytic cracking of three feeds of extract lubricating oil, that produced as a by-product from the process of furfural extraction of lubricating oil base stock in AL-Dura refinery at different operating condition, were carried out at a fixed bed laboratory reactor. The initial boiling point for these feeds was 140 ºC for sample (1), 86 ºC for sample (2) and 80 ºC for sample (3). The catalytic cracking processes were carried out at temperature range 325-400 ºC and initially at atmospheric pressure after 30 minutes over 9.88 % HY-zeolite catalyst load. The comparison between the conversion at different operating conditions of catalytic cracking processes indicates that a high yield was obtained at 375°C, according to gasoline pr

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