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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 May 10 2017
Journal Name
Australian Journal Of Basic And Applied Sciences
Block-based Image Steganography for Text Hiding Using YUV Color Model and Secret Key Cryptography Methods
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Publication Date
Fri Jul 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
Computer Model Application for Sorting and Grading Citrus Aurantium Using Image Processing and Artificial Neural Network
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Abstract<p>This study was conducted in College of Science \ Computer Science Department \ University of Baghdad to compare between automatic sorting and manual sorting, which is more efficient and accurate, as well as the use of artificial intelligence in automated sorting, which included artificial neural network, image processing, study of external characteristics, defects and impurities and physical characteristics; grading and sorting speed, and fruits weigh. the results shown value of impurities and defects. the highest value of the regression is 0.40 and the error-approximation algorithm has recorded the value 06-1 and weight fruits fruit recorded the highest value and was 138.20 g, Gradin</p> ... Show More
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Publication Date
Wed Jan 01 2020
Journal Name
Reviews In Medical Microbiology
Molecular study of some virulence genes of Pseudomonas aeruginosa isolated from different infections in hospitals of Baghdad
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One hundred isolates of Pseudomonas aeruginosa were obtained from patients admitted to Baghdad hospitals, Iraq during the period between May 2018 until July 2018. These isolates were distributed as 15 isolates from blood, 25 isolates from urinary tract infections, 10 isolates from sputum, 12 isolates from wounds, 15 isolates from ear infections, 15 isolates from bronchial wash of patients suffering from respiratory tract infections in addition to 8 isolates from cystic fibrosis patients. The isolates were initially identified by culturing on MacConkey agar, blood agar and P. aeruginosa agar then diagnosed by performing some morphological and biochemical tests. The second diagnosis was done by API 20E system followed by Vitek 2 compact syste

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Publication Date
Sun Mar 12 2023
Journal Name
Egyptian Journal Of Chemistry
Studying the Molecular Interactions for Potash Alum with Distilled Water and Aqueous Solution of Ethylene Glycol at Different Temperatures.
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Publication Date
Sat Sep 30 2017
Journal Name
College Of Islamic Sciences
Ruling on questioning children by the security authorities: (Comparative Study between Sharia and Law)
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Some of the issues that have become common in our society recently after the Americans entered our country and were rubbed by some security agencies: obtaining some information from children, and the serious consequences that may lead to the lives of innocent people, became common interrogation of some security agencies and rely on their words.
There are significant cases where their testimony needs to be heard, such as their presence in some places where incidents are not witnessed by others, such as schools or being witnesses to certain crimes.
I saw the study of this case in the light of Sharia and law

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Publication Date
Sun Mar 06 2022
Journal Name
Al–bahith Al–a'alami
The exposure of the elderly to the news of the Corona pandemic TV and its reflection on their behavior: A survey study of a sample of the public of Baghdad governorate
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A Survey Study Of A Sample Of The Public Of Baghdad  Governorate

The current study aimed to identify the most prominent psychological and behavioral repercussions of the exposure of the elderly to the news of the Corona pandemic and to determine the mechanisms of their exposure. On an intended sample on both sides of (Al-Karkh and Al-Rasafa) and the simple random sample was adopted to choose the place of distribution of the questionnaire and the intentional sample.

 The research concluded several results, most TV news is still a primary source of information and that most of the sample move between stations to see more information about the pandemic and that the presentation of views confuses the elderly ،There

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Publication Date
Thu Jun 15 2017
Journal Name
International Journal Of Computer Applications
Assessment of Annual Wind Energy Potential at Three Sites in Iraq for Wind Energy Applications
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Assessment of annual wind energy potential for three selected sites in Iraq has been analyzed in the present work. The wind velocities data from August 2014 to July 2015 were collected from the website of Weather Underground Organization (WUO) at stations elevation (35m, 32m, and 17m) for Baghdad, Najaf, and Kut Al-Hai respectively. Extrapolation of stations elevation and wind velocities was used to estimate wind velocities at (60m, 90m, and 120m). The objectives are to analyze the wind speed data and assess the wind energy potential for wind energy applications. Computer code for MATLAB software has been developed to solve the mathematical model. The results are presented as a monthly and annual average for wind velocities, standard deviat

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Publication Date
Tue Jan 03 2023
Journal Name
College Of Islamic Sciences
Formulas The command and its style in Surat Al-Ma’idah is a rhetorical fundamentalist study.: The command and its style in Surat Al-Ma’idah is a rhetorical fundamentalist study
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Research Summary :

      Praise be to God, Lord of the Worlds, and prayers and peace be upon the Master of the Messengers, his family and all his companions, then after:

     This is a brief research that contained its two rudders the command and its Style in Surat Al-Ma’idah a fundamental rhetorical study, and the study clarified the meaning of imperative in both;  the Arabic  language and in the terminology of the fundamentalists and rhetoricians in a concise manner, and then indicated the imperative of the command , the true meaning, and the meanings interpretated as an  imperative form. I have mentioned some verses of Surat Al-Ma’idah, so what I have quot

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Publication Date
Sun Jul 01 2018
Journal Name
Journal Of Global Pharma Technology
Preparation, Characterization and Biological Activity of New Derivatives of 3-Cyclic Oxazepine, 3-Cyclic Lactam and 3- Aminomethyl Imidazo (1, 2-a) Benzthiazol
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In this work a series of fourteen new compounds were synthesized. Compound [1] was formed from the reaction of 2-aminobenzothiazole and p-bromophenacyl bromide. Aldehyde group [2] was obtained from the reaction of compound [1] with pocl3 in presence of DMF and CHCl3 .After that shiff bases have been synthesized from the reaction of compound [2] with different aromatic amine to give new shiff bases [3- 5]. These new shiff bases have been reduced to their corresponding amine [6-8] by means of sodium borohydride. Then reaction of shiff bases [3-5] with phenyl isocyanate gives 3-cyclic lactam derivatives [9-11]. 3-cyclic Oxazepine derivatives [12-14] were obtained by reaction of shiff bases [3-5] with succinic anhydride. These new formed co

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Publication Date
Wed Jun 01 2022
Journal Name
Journal Of The College Of Languages
Free will between Slavery and Freedom: A Study of Linda Brent in Incidents in the Life of a Slave Girl by Harriet Jacobs
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Harriet Jacobs was a writer and a reformer. As a female writer in the nineteenth century, Jacobs wrote her narrative as a means of resisting the system of slavery. She wrote her book Incidents in the Life of a Slave Girl: Written by Herself, (1842) to reflect upon the exploitation of the black people and the need to change the hierarchal attitude that governs white/black relations. She was engaged in many abolitionist events and her anti-slavery approach appeared clearly in her writings. She shares Du Bios ideas about freedom and emancipation and the need for a political and cultural change. Thus, Du Bois’s theory provides a framework for her autobiographical novel where she portrays Linda Brent, the main character, a strong wille

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