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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
Tue Oct 07 2025
Journal Name
Al–bahith Al–a'alami
Frameworks for international press coverage of external interference in the formation of the Iraqi government Analytical study for the Saudi Al-Sharq Al-Awsat and Kayhan Al-Arabi-Iranian newspapers for the period (1/1/2018 - 31/12/2018)
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This research deals with the frameworks and mechanisms of international press coverage of the issue of foreign interference in the formation of the Iraqi government in the Saudi newspapers Asharq Al-Awsat and Kayhan Al-Arabi Iran and how this topic was addressed in the two newspapers. The frameworks for international press coverage of external interference in the formation of the Iraqi government. ”This research is one of the descriptive research that adopted the survey method، which made it possible to use the content analysis tool to analyze
the content of the two newspapers، whose numbers are (624) from the
newspapers (Al-Sharq Al-Awsat Al-Saudi Arabia and Kayhan Al-Arabi Iran) from (1/1/2018 to 31/12/2018)، and the researc

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Publication Date
Fri Oct 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Forecasting the financial failure of Islamic banks using the Altman model, ---- springate model and ---- Sherrod model / an analytical study in Islamic banks listed on the Iraq Stock Exchange
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Profit is a goal sought by all banks because it brings them income and guarantees them survival and continuity, and on the other hand, facing commitments without financial crisis. Hence the idea of research in his quest to build scientific tools and means that can help bank management in particular, investors, lenders and others to predict financial failure and to detect early financial failures. The research has produced a number of conclusions, the most important of which is that all Islamic banks sample a safe case of financial failure under the Altman model, while according to the Springate model all Islamic banks sample a search for a financial failure except the Islamic Bank of Noor Iraq for Investment and Finance )BINI(. A

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Publication Date
Thu Dec 15 2022
Journal Name
Al-adab Journal
Anglicism as a source of language neologization
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Одной из активно развивающихся отраслей лексикологии является неология, объект её изучения - новое слово или неологизм. В задачу неологии входит выявление новых слов и новых значений у уже существующих в языке слов, анализ причин и способов их появления, описание факторов, влияющих на появление нового в лексической системе языка, разработка языковой политики в отношении новых номинаций.  Лексикограф

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Publication Date
Sun Jun 30 2019
Journal Name
Journal Of The College Of Education For Women
The Aesthetic of the Textual Interferences in the Poetry of the Ghawani's" A Miracle Nice of your Imagination as a symbol"
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     إنّ التّأمّل في الدّراسات الأدبيّة النّقديّة الحديثة الّتي تنظر إلى النّصّ أنّه لوحة تتشكّل من مجموعة تداخلات نصّيّة سابقة للنصّ المُنتج أو مُعاصرة له، تدفع القارئ إلى الغوص في أعماق النّصوص وتحليلها والكشف عن الآليّات والإجراءات الّتي اعتمدت في إنتاجه، وإظهار الجماليّات الفنّيّة التي شكلت في مُجملها كائنا حيّا يُعبّر عن حالات إنسانيّة مُستمرة الحدوث رغم تقادم الأزمان.

فالبحث هذا يعمد

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Publication Date
Sun Sep 27 2020
Journal Name
Journal Of The College Of Education For Women
Problems Facing Working Women in the Labor Market (The Mall) as a Model:a Field Study in Al-RusafaArea/ Baghdad
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Most studies and research have tried to shed light on unemployment and employment in general, with less focus on the problems facing working women and the resulting social and economic consequences that threaten their human and professional lives. For women, working is one of the basic necessities for the sustainability of human life, and it constitutes an essential axis for both sexes and through it. It also gives a person the status and social status where the individual finds a ready opportunity to practice his intentions and desires, test his abilities and talents, and achieve his ambitions. The availability of full employment in general and the joining of women to the labor market is an important and fundamental factor in the sustai

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Publication Date
Sat Nov 13 2021
Journal Name
International Journal Of Pharmacy Practice
A comprehensive review of drivers influencing flu vaccine acceptance in the Middle East over the last six years: using Health Belief Model
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Abstract<sec> <title>Objectives

The objectives of this study were to review the literature covering the perceptions about influenza vaccines in the Middle East and to determine factors influencing the acceptance of vaccination using Health Belief Model (HBM).

Methods

A comprehensive literature search was performed utilizing PubMed and Google Scholar databases. Three keywords were used: Influenza vaccine, perceptions and Middle East. Empirical studies that dealt with people/healthcare worker (HCW) perceptio

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Publication Date
Sat Nov 13 2021
Journal Name
International Journal Of Pharmacy Practice
A comprehensive review of drivers influencing flu vaccine acceptance in the Middle East over the last six years: using Health Belief Model
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Abstract<sec> <title>Objectives

The objectives of this study were to review the literature covering the perceptions about influenza vaccines in the Middle East and to determine factors influencing the acceptance of vaccination using Health Belief Model (HBM).

Methods

A comprehensive literature search was performed utilizing PubMed and Google Scholar databases. Three keywords were used: Influenza vaccine, perceptions and Middle East. Empirical studies that dealt with people/healthcare worker (HCW) perceptio

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Publication Date
Fri Dec 14 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Evaluation of Quality of Primary Health Care Services at Primary Health Care Centers in Baghdad City: A Comparative Study
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Objective(s): To evaluate primary health care services at primary health care centers in Baghdad City and to compare between these primary health care centers relative to such quality. Methodology: A descriptive design, using the evaluation approach, is study to Evaluation of quality of primary care services at primary health care centers in Baghdad City. A multistage probability sample of (36) health care centers was selected. The sample consists of (12) model centers, (12) urban centers, and (12) rural centers.A constructedquestionnaire is composed of (23) items. It consisted of (5) parts that include inta

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Publication Date
Sat Jul 22 2023
Journal Name
Journal Of Engineering
The Characteristics of the Traditional Urban Configuration of ArabIslamic Cities through Form and Moral Values: Al-Kadhimiya as a Case Study
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This paper studies the main characteristics of the traditional urban configuration of Arab cities, as an important built heritage, discussing the approach adopted with such configuration at the local level, and examines its ability to preserve the character of the city, as well as, its responsiveness to the recent  requirements of its society that constantly change; in order to reach the appropriate procedures to deal with the traditional urban configuration of the Iraqi city to achieve a vital cultural communication with the vernacular built heritage, by dealing with the Form-Moral Values structure. Due to its importance within other traditional Iraqi cities, the research chose Al-Kadhimiya as a case study, so it discusses and compares

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Publication Date
Wed Sep 20 2023
Journal Name
Journal Of Aeronautical Materials
Motor Response Speed And Its Relationship To The Performance Accuracy Of A Skills Of Passing From The Top And Smash Serve In Volleyball
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The game of volleyball requires the formation of new motor responses, which in turn requires special physical characteristics in the performance of that skill, and the correct and accurate performance during the performance of the skills of passing from the top and smash serve in volleyball cannot be developed or improved without a good level of accuracy and what is required to perform the movements in terms of responses to the defense and attack movements. Therefore, the researchers decided to identify the type of relationship between the motor response speed with the performance accuracy of the skills of passing from the top and the smash serve in volleyball. The research aims to: 1. Identifying the motor response speed of fourth-stage s

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