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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 01 2024
Journal Name
Journal Of Physics: Conference Series
A comparative Analytical Investigation of Different Geomagnetic Storms During Solar Cycles 23 and 24
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Abstract<p>In this work, the geomagnetic storms that occurred during solar cycles 23 and 24 were classified based on the value of the Disturbance Storm Time index (Dst), which was considered an indicator of the strength of geomagnetic conditions. The special criterion of Dst >-50 nT was adopted in the classification process of the geomagnetic storms based on the minimum daily value of the Dst-index. The number of geomagnetic storms that occurred during the study period was counted according to the adopted criteria, including moderate storms with (Dst >-50 nT), strong storms with (Dst >-100 nT), severe storms with (Dst >-200 nT), and great storms with (Dst >-350 nT). The statistica</p> ... Show More
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Publication Date
Mon Mar 04 2024
Journal Name
Journal Of Emergency Medicine, Trauma And Acute Care
A comparative immunohistochemical expression of cytokeratin 19 in odontogenic keratocyst, dentigerous, and radicular cysts
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Background: Odontogenic cysts are characterized by their sluggish growth and ability to enlarge, primarily affecting the oral and maxillofacial tissues. Timely diagnosis and treatment are crucial to prevent potentially serious consequences. The present study aimed to evaluate and compare the immunohistochemical expression of cytokeratin 19 in the epithelium of odontogenic keratocyst, dentigerous, and radicular cysts.

Methods: This study analyzed forty-five formalin-fixed, paraffin-embedded tissue blocks containing odontogenic cysts. The sample consisted of fifteen odontogenic keratocysts, fifteen dentigerous cysts, and

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Publication Date
Sat Jan 31 2026
Journal Name
Al–bahith Al–a'alami
The role of witchery and astrology programs in spreading illusion and myth
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« The emergence of satellite channels has led to fundamental changes in the supposed role of television, making it a center of culture and an important tributary to social upbringing and influencing the attitudes and values of individuals and in making public opinion regarding various issues, some television programs target ordinary people at home by virtue of the nature of their subjects, where there is a large audience of viewers, who consume and absorb what is offered to them from the cultural production of those satellite channels that play with the aspirations of groups of society to find metaphysical or magic solutions to their social problems or psychological delusions. The media, through its various messages, contributes to brin

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Publication Date
Wed Mar 01 2023
Journal Name
Shift
Construction Safety Personnel Qualifications: The Impact of Education, Experience, and Certificate Programs
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Publication Date
Sat Feb 02 2019
Journal Name
Journal Of The College Of Education For Women
Research and Development Programs Effectiveness in the Central Library of Baghdad University
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Research and Development Programs Effectiveness in the Central Library of Baghdad University

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Publication Date
Sat Sep 30 2023
Journal Name
Al–bahith Al–a'alami
Satirical Television Programs and Their Impact on the Image of Iraqi Politicians
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This research delves into the role of satirical television programs in shaping the image of Iraqi politicians. The research problem is summarized in the main question: How does satire featured in television programs influence the portrayal of Iraqi politicians? This research adopts a descriptive approach and employs a survey methodology. The primary data collection tool is a questionnaire, complemented by observation and measurement techniques. The study draws upon the framework of cultural cultivation theory as a guiding theoretical foundation. A total of 430 questionnaires were disseminated among respondents who regularly watch satirical programs, selected through a multi-stage random sampling procedure.
Th

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Publication Date
Wed Jun 28 2023
Journal Name
Al–bahith Al–a'alami
The Role of Ethnographic Programs on Documentary Channels in Enhancing Audience Knowledge
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This research investigates the engagement of the Iraqi audience with ethnographic programs and their impact on knowledge enhancement and intellectual perspectives. A questionnaire consisting of closed-ended questions was designed and administered to a purposive sample of 400 participants who exclusively follow ethnographic programs and documentary channels. The data were transcribed and subjected to statistical analysis using the SPSS software to ensure reliability and test hypotheses. The findings revealed that Al Jazeera Documentary Channel had the highest viewership percentage among respondents for ethnographic programs, while DW (Deutsche Welle) had the lowest viewership percentage. This suggests that Al Jazee

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Publication Date
Sun Jan 10 2021
Journal Name
Acta Medica Iranica
Early Stages Non-Traumatic Avascular Necrosis of Femoral Head Treated by Core Decompression With and Without Platelets Rich Plasma Injection: A Comparative Study
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Core decompression is one of the commonest used techniques in the handling of osteonecrosis of the pre-collapsed head of the femur. Core decompression had succeeded in preserving the hip joint and delaying the requisite for total hip replacement, but it had failed in the induction of osteogenesis in the necrotic area, thus augmenting core decompression with biological agents to induce osteogenic activity. To assess the effects of platelet-rich plasma in non-traumatic avascular necrosis of the hip joint (early stage) after core decompression. Interventional comparative study for twenty-four patients (32 hip joints) with AVN of the head of the femur was involved in this prospective study, and they were separated into two groups of 16

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Publication Date
Sat Jan 31 2026
Journal Name
Al–bahith Al–a'alami
Technical Processing of documentary programs in satellite channels
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The current research dealt with the study and analysis of the documentary
program on RT satellite channel dealt with research in a problem identified
by the researcher in a major question, which is the methods of technical
processing of documentary programs in satellite channels? The goal of
identifying the channel's handling of its documentary programs.
The research is considered descriptive research in which the researcher
used the survey method, the content analysis method to analyze (12)
documentary programs, It was determined by the comprehensive inventory
method within the temporal field of research extending from 1/10/2019 to
29/12/2019.
The researcher has obtained several results, the most important

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Spectrophotometric determination of metoclopramide hydrochloride in pharmaceutical tablets, by diazotization-coupling method with 1-naphthol as the coupling agent
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Simple, rapid and sensitive spectrophotometric method was proposed for the analysis of metoclopramide hydrochloride (MPH) in pure form as well as in pharmaceutical tablets. The method is based on the diazotization reaction of MPH with sodium nitrite in hydrochloric acid medium to form diazonium salt, which is coupled with 1-naphthol in sodium hydroxide medium to form azo dye, showing absorption maxima at 550 nm. Beer’s law is obeyed in the concentration range of 0.4 – 18 µg mL-1 of MPH with detection limit 0.5448 µg mL-1. The molar absorptivity and Sandell’s sensitivity are 3.4969 × 104 L mol-1 cm-1 and 0.0101 µg cm-2, respectively. The method was successfully applied to the determination of MPH in pharmaceutical tablets with

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