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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 Mar 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
The Role Of Smart Leadership Dimensions In Crisis Management- A study For Opinions Of Sample Of Administrative Leaderships In A number Of Humanities Colleges At The University Of Mosul
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This research aims at answering many questions raised by the research problem concerning the view of the organizations under consideration for the concept of smart leadership and its most important dimensions, as well as the view of crisis management and its concept and most important methods through research objectives that define and clarify the smart leadership with its dimensions and methods of crisis management.

For the purpose of reaching the results of the research and testing the assumptions about the relationship between smart leadership and methods of crisis management, the researcher adopted a questionnaire, designed especially to be a criterion for the research, as the main tool for data coll

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Publication Date
Thu Jan 02 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
A Comparative Evaluation of Gutta-Percha and Sealer Removal of Rotary Niti File Retreatment Systems
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Publication Date
Sat Jan 25 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
A Comparative Evaluation of Gutta-Percha and Sealer Removal of Rotary Niti File Retreatment Systems
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Forty lower premolars with single root canals prepared with ProtaperNext files to size 25, and obturated with GP/sealer using lateral compaction. Teeth divided randomly into four groups (group n=10). Protaper universal retreatment kit (PUR), D-Race desobturation files (DRD), R-Endo retreatment kit (RE) and Hedstrom (H) files (control) were used to remove GP/sealer in each group. Removal effectiveness assessed by measuring the GP /sealer remnants in the roots after sectioning them into two halves. Stereomicroscope with a digital camera used to capture digital images. Images processed by ImageJ software to measure the percentage of GP/sealer remnants surface area in total, coronal, middle and apical areas of the canal. In the coronal area,

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Publication Date
Mon Sep 19 2022
Journal Name
Gynecology And Obstetrics Case Report
A Case Report of Intrauterine Fetal Death with Three Loops of Umbilical Cord around Neck, Keratin Hair Treatment during Pregnancy Could be the Cause
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Publication Date
Sat May 28 2022
Journal Name
Egyptian Journal Of Chemistry
Study the kinetics of electrochemical removal of cobalt from aqueous solutions using a Flow-by Fixed Bed Bio-electrochemical Reactor
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Publication Date
Sat Jan 01 2022
Journal Name
Education For Health
Determinants of social accountability for medical schools in Iraq: A qualitative case study
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Publication Date
Sat Jan 01 2011
Journal Name
Journal: Ibn Al-haitham Journal For Pure And Applied Sciences
A Study the effect the direction of the distribution of lighting to improve Images in different lighting by using technique adaptive histogram equalization
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Publication Date
Tue Mar 01 2016
Journal Name
Journal Of Pharmaceutical Sciences
Development and Evaluation of Biodegradable Particles Coloaded With Antigen and the Toll-Like Receptor Agonist, Pentaerythritol Lipid A, as a Cancer Vaccine
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Publication Date
Wed Jan 30 2019
Journal Name
Journal Of The College Of Education For Women
Triumph in the Glorious Qur’an: A Semiotic study
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Triump is a happy end and a positive outcome of any good deed on the part of a human
being, or of any competition or contest in any field. A human being’s life abounds with gain
and loss. If one succeeds one will be happy psychologieally, physieally, etc. if one the other
hard one loses, one wil be in a state. Between loss and gain there are many a step.
However humans work hard to be a great success and a read winner.The life of the world constitutes a huge race-track where people try hard to head towards
the hereafter. Therefore, we find people who succed and gain the Garden, and people whose
habitation is the fire, The Glorious Qur’an has shown us in many a surah the way to success
when Allah mentions ‘great

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Publication Date
Sat Oct 01 2022
Journal Name
Al–bahith Al–a'alami
THE EXTENT OF EXPOSURE OF BAGHDAD UNIVERSITY : (Students To Cultural And Television Programs)
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Communication is one of the main elements of culture, it is the source of its formation and a factor of its development and spread. Communication is a 'dynamic' cultural process and is an integral part of the political, social, economic and cultural aspects of people. Therefore, mass communication means help in the course and movement of individuals and cultural communities. The relationship between media and culture according to this perspective is one of many key factors and influential forces that make it coherent and sometimes intertwined. It is a problematic relationship that leads to research and study in order to lay the right foundations in the orientation towards the audience.

Mass communication has many basic functions.

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