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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
Sun Jan 01 2017
Journal Name
Al–bahith Al–a'alami
The Coverage of Health Topics in Iraqi Press An analytical Study of Two Newspapers entitled 'al-Sabah and al-Mada' from January 1, 2007 to October 31, 2001
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The current study aims to cover  the health topics  in the Iraqi  journalism ,  to know  the concern 's level  of the Iraqi journalism  when  covering  the health subjects and to know the size of its performance  under the diversity of  visual and audio medias. The researcher has discussed his research by wording it with a set of inquiries   that should be answered via the research and study.  He could have determined that by the following:

What is the concern's level of Iraqi journalism over the health subjects?  What are the forms and press arts that are functionalized by the Iraqi journalism as to get the health message to the republics?  What is t

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Publication Date
Wed Feb 05 2020
Journal Name
Political Sciences Journal
Populism in the Middle East: Discourse and Comparative Characteristics
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Abstract: The premise of the study is that populism is a process of building political views and critical intellectual orientations among the general public. It is transformed into mass beliefs by mobilizing the society ideologically and continuously in order to reach or control the circle of authority. We distributed the study topics to four sections: In the second, we will discuss the contents of contemporary populism and how other forms of populism evolved historically. The third is to discuss the political discourse of populism among the military regimes and the comparative Islamic parties in the Middle East, especially in terms of the essence and the intellectual foundations. The fourth section seeks to examine the characteristics o

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Publication Date
Thu Mar 05 2026
Journal Name
Adab Al Rafidayn
The State of the Practical Application by Students at Department of Information and Technology and Libraries/ Institute of Administration-Al-Rusafa: A Developmental Evaluative Study
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Practical application is an effective tool for preparing qualified scientific and technical cadres if applied correctly and efficiently. In addition to being the complementary part of everything that has been studied in the years of study, it is a scientific linking tool between theory and application. Here lies the importance of this research in clarifying the central and important role that practical application plays in general in raising the scientific level of the student, and the extent of the suitability of the curriculum and means of practical application and the extent and needs of the students applying at the Institute of Administration - Rusafa - Department of Information Technology and Libraries. This research attempted to answe

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Publication Date
Sun Nov 27 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The IMPACT of SOCIAL ACCOUNTING on The AUDITOR’S REPORT ACCORDING to INTOSAI STANDARDS: A STUDY OF EMPLOYEES' PERCEPTIONS FEDERAL BOARD of SUPERVISORY AUDIT IN IRAQ
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This research investigates the importance of social accounting and the auditor’s report. It basically checks if there is an impact of social accounting on the auditor’s report at the availability the INTOSAI standards No. (1700 and 1706). The study recruited 105 employees of the Federal Financial Supervision Office in Iraq. Data were collected using questionnaire. The questionnaire validity and reliability were checked to assure the truthfulness of the findings. The study found a positive correlation and a statistically significant effect between the accounting for social responsibility and the auditor’s report. It is necessarily recommended for the auditor and the bodies working in the Board of Supreme Audit to ensure the inclusio

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Synthesizing and Using Iron Oxide Nanoparticles as Nanocomposite in Cotton Fabrics Nanofinishing
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Metal oxide nanoparticles, including iron oxide, are highly considered as one of the most important species of nanomaterials in a varied range of applications due to their optical, magnetic, and electrical properties. Iron oxides are common compounds, extensive in nature, and easily synthesized in the laboratory. In this paper, iron oxide nanoparticles were prepared by co-precipitation of (Fe+2) and (Fe+3) ions, using iron (II and III) sulfate as precursor material and NH4OH solution as solvent at 90°C. After the synthesis of iron oxide particles, it was characterized using X-ray diffraction (XRD), infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). These tests confirmed the obtaining o

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Stomatology
Association of self-reported symptoms of xerostomia with vaping and cigarette smoking: a cross-sectional study
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Publication Date
Thu Dec 15 2022
Journal Name
Arab World English Journal
Investigating Teachers of English Knowledge and Awareness of Dyslexia: A case study in Primary Iraqi Schools
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Dyslexia is a learning disability in which people face difficulty reading though they are intelligent and have motivation for reading. Therefore; it impacts the portion of the brain responsible for processing language. Such a condition compromises the learning efficiency of the affected person, which generally gets unnoticed. Even affected children are unaware of their state. The study investigates the knowledge and awareness of dyslexia among teachers of English in Iraqi primary schools. this study has three objectives: (i) To investigate the amount of awareness and knowledge among the primary school teachers of English in Baghdad City about dyslexia.; (ii) To examine how English teachers’ awareness of dyslexia is affected by the

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Publication Date
Thu Mar 05 2026
Journal Name
Al–bahith Al–a'alami
Students and Watching Specialized Satellite Channels (Applied Study on a Sample of University of Baghdad’s Students
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This research is one of the public research aimed at identifying the communication habits and the implications of the content on the communication process, especially as the audience of specialized media is often characterized by effectiveness, depth and active in tracking the media message and interaction with its content. It means such audience is a positive, very active, dynamic, and very alert audience driven by his interests and psychological needs to watch specific programs meet his desires.

This satisfaction can only be achieved through the use of specialized media capable of producing programs that will communicate and interact between the ideas you present and this audience.

The phenomenon of specialized satellit

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Publication Date
Thu Mar 05 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Early and delayed effect of 2% chlorhexidine on the shear bond strength of composite restorative material to dentin using a total etch adhesive
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Background: Lack of durability of the bond of the dental adhesive systems to tooth structure is one of the most important problems in tooth colored restorative work. This in vitro study was performed to evaluate the effect of 2% chlorhexidine gluconate(CHX) on dentin bond strength by using total etch adhesive system at twenty-four hours and three months of water storage. Material and methods:A flat dentin surface was prepared for forty sound human maxillary premolar teeth which were acid etched with 36% phosphoric acid gel after being divided randomly into four groups of ten teeth each according to storage time and CHX application, theCHX was applied for 60 seconds before adhesive application for groups I and III which were tested after twe

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Publication Date
Thu Jul 01 1999
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
Biostratigraphy of shirranish formation, well DD.1 (N. Iraq)
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Shiranish formation has been divided into two microfacies units: 1 - Many biowackestone facies and 2 - maly packstone using planktonic foraminifera and other carbonate components in the rock cutting and core slides. Microfacies reflect marin deep shelf margin in the lower part of the formation, the upper part was deeper. The thickness of the formation is determined, depending on addition to the presence of echinoderm framents debris and spines. This is in disagreement with the 195 ft thickness reported by the Oil Exploration Company The age of the formation is estimated depending on the recognized biostratigraphic zone using the index fossils to be Upper - Middle Mastrichtion.

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