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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 Jul 09 2023
Journal Name
Journal Of Engineering
Numerical Simulation of The Influence of Geometric Parameter on The Flow Behavior in a Solar Chimney Power Plant System
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Numerical simulations have been carried out on the solar chimney power plant systems. This paper gives the flow field analysis for a solar chimney power generation project located in Baghdad. The continuity, Naver-stockes, energy and radiation transfer equations have been solved and carried out by Fluent software. The governing equations are solved for incompressible, 3-D, steady state, turbulent is approximated by a standard k -  model with Boussiuesq approximation to study and evaluate the performance of solar chimney power plant in Baghdad city of Iraq. The different geometric parameters of project are assumed such as collector diameter and chimney height at different working conditions of solar radiation intensity (300,450,600,750

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Publication Date
Wed Mar 30 2022
Journal Name
Journal Of Educational And Psychological Researches
Employing electronic supervision applications in developing the teaching performance of teachers in the Sultanate of Oman: a suggested vision
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The study aimed to investigate the employment of electronic supervision applications in developing the teaching performance of teachers in Oman. Based on the qualitative method and the study population consisted of all the teachers of the first cycle in the Governorate of Muscat. The study sample amounted to 24 female teachers. The interview was used as a tool for data collection. The study reached several results, including: There are difficulties in employing electronic supervision applications, which are weak network, density of curricula, lack of experience in applying technology, and the large number of tasks assigned to the teacher. These difficulties can also be overcome by strengthening the network, training teachers, reducing th

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Publication Date
Wed Sep 03 2025
Journal Name
International Journal Of Pharmacy Practice
Appraising the cost of illness of diabetic retinopathy and diabetic macular edema over the last decade: a systematic review
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Abstract<sec> <title>Objective

The study objective was to summarize and evaluate the literature from the last decade about the cost of illness (COI) of diabetic retinopathy (DR) and diabetic macular edema (DME) through a systematic review.

Methods

Author conducted a search of the PubMed, and Google Scholar, electronic databases from January 2014 until July 2024, by identifying the following keywords ‘cost of illness,’ ‘economic burden,’ ‘diabetic retinopathy,’ and ‘diabetic m

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Publication Date
Sat Jun 30 2012
Journal Name
Al-kindy College Medical Journal
The Necessity of Teaching Diabetic Patients the Correct way of Insulin Administration: A Clinical Trial to Improve Glycemic Control
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Background: It is important to achieve good glycemic control to avoid long-term diabetic complications. It has been largely debated about the role of correct way of insulin administration to get the desired glycemic control.
Objective: To evaluate the effect of teaching diabetic patients who are on insulin therapy the correct way of injecting insulin and its effect on glycemic control.
Methods: A non randomized clinical trial with 820 diabetic patients on insulin therapy on whom A1 c estimation was performed before and after three months of teaching them the right injection technique.
Results : Sixty seven patients (8.17%) had A1 c 6.5% before they were enrolled in the study while the majority (753 patents, 91.82%) had A1 c 6.5%

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Publication Date
Fri Aug 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
The phenomenon of Corruption and its impact on the growing problem of Unemployment in Iraq after a year ( 2003 ).
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        Corruption is a phenomenon that exists in all times and places, they appear in the developing countries and in developed countries, and in all political systems. And its repercussions and economic repercussions on the society in which it is rampant, and lead to the undermining of economic development and obstruction, is also working on increasing poverty and unemployment, as well as its role in the worsening of social problems, and political instability. And corruption is deviant behavior is illegal and contrary to the teachings of the religious and moral values. The emergence of this phenomenon is due to several reasons, including political, economic, social and cultura

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Publication Date
Sun Dec 30 2012
Journal Name
Al-kindy College Medical Journal
The Necessity of Teaching Diabetic Patients the Correct way of Insulin Administration: A Clinical Trial to Improve Glycemic Control
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Background: It is important to achieve good glycemic control to avoid long-term diabetic complications. It has been largely debated about the role of correct way of insulin administration to get the desired glycemic control.
Objective: To evaluate the effect of teaching diabetic patients who are on insulin therapy the correct way of injecting insulin and its effect on glycemic control.
Methods: A non randomized clinical trial with 820 diabetic patients on insulin therapy on whom A1 c estimation was performed before and after three months of teaching them the right injection technique.
Results : Sixty seven patients (8.17%) had A1 c 6.5% before they were enrolled in the study while the majority (753 patents, 91.82%) had A1 c 6.5%

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
Adapting the rhetorical concepts architecturally Excerption and inclusion as example
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Excerption and inclusion are two terms in Arabic rhetoric. The excerption is defined as a taking a part of text from Holly Quran or Hadith and put it in a poem, verse line, or put it in a prose text. But the linguistics expand the concept of this term to include taking from another sciences and knowledge, like Grammar, Philology, and Prosody.
Inclusion is defined as taking a verse line or part of verse line from another poet to put it in a new poem, it is necessary that the poet who take the text should declare it, and if he hides it, it will be plagiarism.
This search is use these two terms in architecture, we have now new two terms in architecture, first one; architectural excerption, it means the designer takes a part of religio

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Publication Date
Mon Jul 01 2019
Journal Name
J. Pharm. Sci. & Res.
Synthesis of coumarin by Pechman reaction - A Review
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Phenol condensed with β-keto esters via Pechmann condensation to form derivatives of Coumarin in various reaction conditions by two ways. Present paper is comparative study of synthesis Coumarin with the yield of product , reaction time and reaction conditions.

Publication Date
Sun Jul 01 1990
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A New Species of Systole Walker (Hymenoptera, Eurytomidae)
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Systole merazvensis sp. n. from Iraq, is described, figuri4 and differentiated from ,other species of the genus Systok.

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Microbiological studies of a new naphthoquinone semicarbazone derivatives
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The antimicrobial activity of two naphthoquinone semicarbazone derivatives (Two newly synthesized compounds) have been studied by using tube — diluation and disc plate technique. The effect of those derivatives upon pathogenic microorganism iso-lated from specimen(urine iwounds,stool, swabs, throat ....etc) have been studied also in comparison with the antibiotics (amikacin,ampicillin, carbencillin, cephalothin, cefoxitin,clindamycin ,erythromycin,gentamycin,penicillin,tetracylin and tri-methoprim. It was shown that derivative(1) had more effective against micro organ-ism than derivative(11).

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