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A Comparative Study for the Accuracy of Three Molecular Docking Programs Using HIV-1 Protease Inhibitors as a Model
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Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzyme. The tested sets are composed of eight receptor-ligand complexes with high resolution crystal structures downloaded from Protein Data Bank website. Molecular dockings were applied between approved HIV-1 protease inhibitors and the HIV-1 protease using AutoDock Vina, 1-Click Docking, and DOCK6. Then, docking poses of the top-ranked solution was realized using UCSF Chimera. Furthermore, Pearson correlation coefficient (r) and coefficient of determination (r2) between the experimental results and the top scored docking results of each program were calculated using Graphpad prism V9.2. After comparing saquinavir top scored binding poses of each docking program with the crystal structure, various conformational changes were observed. Moreover, according to the relative comparison between the top ranked calculated ?Gbinding values against the experimental results, r2 value of AutoDock Vina, 1-Click Docking, and DOCK6 were 0.65, 0.41, and 0.005, respectively. The outcome of this study shows that the top scored binding free energy could not produce the best pose prediction. In addition, AutoDock Vina results have the highest correlation with the experimental results.

 

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Publication Date
Wed Jan 24 2024
Journal Name
Pharmacia
Novel anticoagulants in the management of atrial fibrillation: A comprehensive comparative analysis
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Background: Atrial fibrillation (AF) stands as the most prevalent cardiac arrhythmia, with associated risks of stroke and systemic thromboembolism. While vitamin K antagonists, specifically warfarin, have historically been the mainstay for stroke prevention in AF, they come with inherent limitations.

Aim: This review seeks to offer a comprehensive analysis of the efficacy, safety, and clinical advantages of novel oral anticoagulants (NOACs) compared to traditional warfarin in AF management.

Method: A meticulous examination of pivotal clinical trials, meta-analyses, and recent research publications was conducted.

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Publication Date
Thu Jun 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Methods of Forecasting Credit Losses in A Sample of Iraqi Banks - A Comparative Analysis
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  The general trend in Iraqi banks is focused towards the application of international financial reporting standards, especially the international financial reporting standard IFRS 9 “Financial Instruments”, in addition to the directives issued on the Central Bank of Iraq’s instructions for the year 2018 regarding the development of expected credit losses models, and not to adhere to a specific method for calculating these losses and authorizing the banks’ departments to adopt the method of calculating losses that suits the nature of the bank’s activity and to be consistent in its use from time to time. The research problem revolves around the different methodologies for calculatin

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Publication Date
Wed Jan 21 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Nutritional Status among a Group of Preschool Children in Relation to Concentration of Selected Elements in Saliva and Caries Severity (A Comparative Study)
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Background: Nutritional status during childhood is very important for individual development and growth. Nutrition has local and systemic effect on the oral health by affecting dental health and salivary composition. This study was aimed to determine effect of iron, sodium and potassium ions in saliva on the nutritional status and to determine the effect of nutritional status on caries severity among preschool children. Material and Methods: The sample consists of 90 children aged 4 and 5 years of both genders, selected from 6 kindergartens in Al-Resafa aspect of Baghdad province. Children classified according to their nutritional status into three groups (normalweight, underweight and overweight). Nutritional status was determined by usi

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Publication Date
Mon Dec 31 2018
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Dyslipidemia and CA15-3 serum level in Iraqi Women with Breast Tumor: A Comparative Study
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Publication Date
Tue Dec 06 2022
Journal Name
International Journal Of Professional Business Review
A Comparative Study to Reveal Earnings Management in Emerging Markets: Evidence from Tunisia and Iraq
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Purpose: The purpose of the study is to compare and evaluate Earnings Management in Tunisia and Iraq.   Theoretical framework: Earnings Management is an important topic that has been studied by a significant number of researchers, as well as those who are interested in the accounting profession. Earnings Management has gotten a lot of attention from academics, professionals, and other interested parties in recent years (e.g. Kliestik et al., 2020; Rahman et al., 2021; Gamra &Ellouze, 2021)   Design/methodology/approach: The sample includes ten banks listed on the Bourse of Tunisia and Iraq Stock Exchanges for the year 2017. We have used a model of Kothari et al., (2005) as a tool to measure Earnings Management in both mark

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Publication Date
Wed Jun 14 2023
Journal Name
Al-academy
Expressive Topics in Plastic Art Achievement A comparative study between Gustav Klimt and Star Kauusch
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 Schools and artistic trends derive their themes from artistic styles and styles as methods followed by the artist to express his themes embodied in the values of artistic and plastic elements as symbols and signs that can be described according to the type of art school and the extent to which the artist is influenced in employing them as a goal to achieve the plastic achievement in the painting, and from those vocabulary (human beings nature Life) as encoded messages that have an appearance and an interior, the appearance of which are forms, colors, formats and distributions of space and their interior meanings and semantics embody attitudes, events and circumstances that stem from the social depth and daily life and derive their comp

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Publication Date
Sun Apr 01 2018
Journal Name
Al–bahith Al–a'alami
Effectiveness of sports television programs in the development of sports culture among youth: field study
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The aim of the research is to determine the extent to which young people watch television sports programs and the impact of viewing on the level of sports culture among young people and the impact of demographic variables on youth over the viewing of sports programs, The study was conducted on a sample of (200) male and female students from the faculties of the University of Baghdad, where a questionnaire form composed of several axes and questions was prepared to measure the effectiveness of sports programs in youth culture, The statistical program used spss to empty data and extract results by frequency, percentages, correlations, The research reached several results, the most important of which is that there is a strong influence of s

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Publication Date
Wed Jan 21 2026
Journal Name
Journal Of Baghdad College Of Dentistry
An evaluation of an Iraqi phosphate-bonded investment and a commercial type on the marginal fit of ceramometalcopings using three different investing and burnout techniques
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Background: The accuracy of fitness of any dental casting is imperative for the success of any prosthodontic treatment. From the time that dental casting was first introduced, efforts have been made to produce more accurate and better fitted castings with minimal marginal discrepancy. The aim of this in vitro study was to evaluate the effects of three different investing and burnout techniques on the vertical marginal discrepancies ofceramometalcopings invested with two types of phosphate- bonded investments. Materials and methods: Sixty wax patterns were fabricated on a standardized prepared brass die representing an upper central incisor by the aid of a custom-made split mold. Three different investing and burnout techniques were applied

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Publication Date
Sat Jan 05 2019
Journal Name
Iraqi Journal Of Physics
Study of nuclear structure for carbon isotopes using local scale transformation technique in shell model
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This work is devoted to study the properties of the ground states such as the root-mean square ( ) proton, charge, neutron and matter radii, nuclear density distributions and elastic electron scattering charge form factors for Carbon Isotopes (9C, 12C, 13C, 15C, 16C, 17C, 19C and 22C). The calculations are based on two approaches; the first is by applying the transformed harmonic-oscillator (THO) wavefunctions in local scale transformation (LST) to all nuclear subshells for only 9C, 12C, 13C and 22C. In the second approach, the 9C, 15C, 16C, 17C and 19C isotopes are studied by dividing the whole nuclear system into two parts; the first is the compact core part and the second is the halo part. The core and halo parts are studied using the

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Publication Date
Wed Mar 29 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Effect of Heterogeneity on Capillary Pressure and Relative Permeability Curves in Carbonate Reservoirs. A Case Study for Mishrif Formation in West Qurna/1 Oilfield, Iraq
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The special core analysis tests were accomplished on a set of core plugs for Mishrif Formation (mA, mB1, and mB2cde/mC units) in West Qurna/1 oilfield, southern Iraq. Oil relative permeability (Kro) data and the Corey-type fit of the data as functions of the brine saturation at the core outlet face for individual samples in the water-oil imbibition process to estimate relative permeability measurements by the centrifuge method were utilized. Identical correlations for oil and water relative permeabilities were extracted by steady-state and unsteady-state methods. For the mA samples, the gas-water capillary pressure curves were within a narrow range (almost identical) indicating that mA is a homogeneous unit. Kro curves for three mB2

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