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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
Thu Oct 23 2025
Journal Name
Baghdad Science Journal
Continuous Flow Injection-Turbidimetric Analysis for Determination of Cobalt (II) Ion in Alloys Using a Microcell with Irradiation Sources at 0–180° Using a Single Solar Cell as a Detector
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A cost-effective and efficient detector was created to conduct thorough turbidimetric measurements by reaction of Co (II) ion with calcium ferro cyanide to form bright green particulate, using the method of continuous flow injection analysis, the use of NAG-5SX1-1D-SSP Analyzer in determining cobalt (II) ion in a test for the validity of the new design. The NAG-5SX1-1D-SSP Analyzer is composed of five irradiation sources of white snow leds having the diameter of 10 mm with one solar cell of 55 mm length, 13.5 mm width. Using a selector switch to select the optimum voltage to be used which was 2.7 VDC. Under conditions of optimization, cobalt (II) ion was determined at 0.005–20 mmol. L–1(n = 23) while linearity dynamic range 0.005–7 mm

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Publication Date
Wed Nov 12 2025
Journal Name
Al–bahith Al–a'alami
Preferences of the Iraqi Public towards Arab News Channels Programs and Materials (Al Jazeera, Al Arabiya, Al Ekhbariya Satellite Channels: a field Study)
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Broadcasting across satellites has become an important media phenomenon and largely available for watchers. As the receiver can see the events at the very moment and at any spot in the world. This study aims to discover the degree of the extent of exposure of Iraqi people to the news broadcasting satellites in Arabic language, (Al Jazeera, Al Arabiya, Al Ekhbariya Satellite Channels) as one of the media that serves the public; and to discover the range of these Satellite Channels in covering the local Iraqi situation in different sides and aspects; and to know the significance of the Iraqi people in watching those news programmers; and state the motives behind the Iraqi public's dependence on these channels.

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Publication Date
Tue Sep 28 2021
Journal Name
Journal Of The College Of Education For Women
An Estimated Answer of a Condition between the Interpretive Structure and Surface Structure: Al-Qurtubi’s Tafseer as a Model: عمر عقلة خليف الدعجة
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This present work is concerned with one of the syntactic issues that has been researched by many linguists, grammarians, and specialists in Islamic studies, the estimated answer to a condition. However, this topic is researched this time by examining Imam Al-Qurtbi’s opinions in interpreting related ayas from the holly Quraan in his book (Collector of Quranic Rules) or its transliteration (Al-Jami’ Li Ahkam Al-Quran). Such a step involves commenting on, tracking what Al-Qurtbi said in this regard, discussing it from the points of view of other grammarians, and judging  it accordingly, taking into account the apparent surface structures of the examples collected. To achieve this objective, the inductive analytical approach has be

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Publication Date
Tue Feb 04 2020
Journal Name
International Journal Of Psychosocial Rehabilitation
A Comparative Study on the Probability of Diabetes and Psychosocial Deficiency of Badminton Players Youth Category
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Many people believe that diabetes appears after a psychological crisis, which is a misconception but it could be in them before having a crisis ore the crisis. But emotion increases the appearance of symptoms, and athletes are at risk of developing diabetes. Hypoglycemia is not unusual for athletes, and during physical activity the sugar level changes in the blood. Therefore, it is important to conduct tests for the measurement of sugar before and immediately after the activity, for the purpose of detecting the sharp drop in the sugar level and treating it, and the early detection is necessary to avoid the possibility of diabetes, the concept of psychological immunity in psychology is considered a positive concepts that maintain the balance

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Publication Date
Thu Jun 04 2020
Journal Name
Fibers
A Comparative Study of the Performance of Slender Reinforced Concrete Columns with Different Cross-Sectional Shapes
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Most reinforced concrete (RC) structures are constructed with square/rectangular columns. The cross-section size of these types of columns is much larger than the thickness of their partitions. Therefore, parts of these columns are protruded out of the partitions. The emergence of columns edges out of the walls has some disadvantages. This limitation is difficult to be overcome with square or rectangular columns. To solve this problem, new types of RC columns called specially shaped reinforced concrete (SSRC) columns have been used as hidden columns. Besides, the use of SSRC columns provides many structural and architectural advantages as compared with rectangular columns. Therefore, this study was conducted to explain the structura

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Publication Date
Tue Apr 18 2023
Journal Name
Al–bahith Al–a'alami
Public relations programs and its role to enhance the morale of employees in the Ministry of Transportation: A survey study on the State land Transport Company
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This research aims to learn about public relations programs and their role to enhance the morale of the State land Transport Company employees.The researcher relied on the survey method and use a questionnaire and scale tools to collect information from workers in the Department of Relations and Media and employees in all departments.
The research reached several conclusions, including:
1- Public relations seek to increase workers’ confidence in senior management and motivate them to improve their production, as well as their relentless endeavor to bring workers closer by following multiple and varied forms of communication with them.
2- The results of the study showed that there was a negative i

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Publication Date
Fri Feb 28 2025
Journal Name
Moroccan Journal Of Chemistry
Design, Synthesis, and Biological Evaluation of new sulfonamides derived from 2-Aminopyridine: Molecular docking, POM analysis, and identification of the pharmacophore sites
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New series of imidazole[1,2-a]pyridine-sulfonamides was designed and synthesized from 2-aminopyridine, which was reacted with p-bromo phenacyl bromide in the present of MgO to produce the corresponding imidazole[1,2-a]pyridine, which was then reacted with chlorosulfonic acid to produce 2-(4-bromophenyl)imidazole[1,2-a]pyridine-3-sulfonyl chloride [2]. Following that, treatment of (2) with different amines using the grand method to generate imidazole [1,2-a] pyridine sulfonamides. All the synthesized compounds have been characterized by FTIR, 1HNMR and 13CNMR and C.H.N analysis. The DFT, POM analysis and molecular docking were carried out on for all final compounds to investigate drug like attributes, and the results revealed showed that the

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Publication Date
Mon Jun 28 2021
Journal Name
Journal Of The College Of Education For Women
The Developmental Role of Social Work in Reducing Social Extremism:A Field Study in Baghdad University-College of Mass Communication as a Model: محمد حميد علوان
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This study deals with the role that social work profession plays in all its fields to reduce social extremismat home, or school or within society. The study aims to: examine the historical roots of social work in the Iraqi society, investigate the objectives of the developmental role of social work, review the theories of social extremism, its characteristics, and causes, and to analyze the developmental role of social work to limit social extremism. To meet the objectives of the study, a descriptive analytical approach has been adopted. It involves using the social sampling survey method, i.e., a questionnaire tool in the University of Baghdad community-College of Media. The sample was randomly selected to include (100) students from th

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Publication Date
Tue Jan 02 2024
Journal Name
Medical Oncology
COX 2-inhibitors; a thorough and updated survey into combinational therapies in cancers
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Publication Date
Fri Feb 28 2025
Journal Name
Bmc Psychology
Delving into the Elements Impacting Treatment Acceptance among patients with Substance Use Disorder using Health Belief Model: a qualitative study
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