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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 Mar 21 2021
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Estimation of the reliability system in model of stress- strength according to distribution of inverse Rayleigh
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Publication Date
Tue Sep 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Impact of budget on the basis of activities in the implementation of competitive strategiesApplied Study in the General Company for Electrical Industries - Tammuz Laboratory
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The Contemporary Business Environment is Surrounded by many quick and continues variable and changes which has an effect on the economic units. These variables and changes like the high competition which need many tools to help them to continue and achieve The critical success. So to achieve this they have many competitive strategies like cost leadership strategy, differentiation strategy and focus strategy.

Budget is regarded one of main tools to execute objectives polices and programs of the economic units, beside show how the economic units had execute the available economic resources.

Activity based on budgeting is regarded one of the modern technique in the m

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Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The mechanisms of generation of Unemployment in Iraq and its types and calculating the Disguised of it: Analytical Study for the period 2003-2015
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     The objective of this study is to attempt to provide a quantitative analysis to the causes of unemployment  in Iraq and its mechanisms of generation, as well as a review of the most important  types of both visible and invisible unemployment, and an attempt to measure the disguised  unemployment  and analyze the causes. The problem of the research lies in the fact that the Iraqi Economy has been suffered  for  a long time although its characterized by abundant  physical and natural  resources, from the existence of the  phenomenon of unemployment  in the previous two types. Causing a lot of economic problems, represented by the great waste of resources and

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Determination of Testosterone level as predictor for insulin resistance in young men with family history of type2 diabetes and hypertension.
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Background: Insulin resistance is associated with metabolic syndrome , type 2 diabetes and representing a risk factor for cardiovascular disease . This relationship may be modulated to some extent by age related changes in sex hormone status.. In particular, reduced total testosterone (TT) levels have been associated with insulin resistance and subsequent risk for developing type 2 diabetes. Aim of study: we examined whether low total testosterone level were associated with insulin resistance in young adult men. Methods: a total of 83 men (young adult men) divided into 2 group : (group1 ) 49 men with a risk factor for insu

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Publication Date
Thu Feb 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Combination of FDM 3D Printing and Compressed Tablet for Preparation of Baclofen as Gastro-Floating Drug Delivery System (Conference Paper )#
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This study aimed to develop an oral drug delivery system for gastro-retentive sustained drug release of baclofen by using a 3D printed capsular device since baclofen has a short half-life of 2.5 to 4 hours and has a narrow absorption window. Firstly sustained-release tablets of baclofen were formulated through the hot-melt extrusion of various thermoplastic polymers and direct compression of the extrudate, then a capsular device was designed and 3D printed to contain two air pockets to enable floating of the device and has four windows for drug release.

3D printing of the capsular device was done by an FDM printer using biodegradable PLA filament, and the sustained release tablets were inserted into the device to allow the medici

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Publication Date
Wed Aug 31 2022
Journal Name
Al-kindy College Medical Journal
Left Flank Pain and Hydronephrosis as the Initial Presentations of Advanced Gastric Cancer
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Ureteric obstruction is rarely noted in cases of gastric cancer. Its involvement by distant metastasis from gastric adenocarcinoma without direct invasion is an exceptionally unusual occurrence. This is the story of a 58-year-old man who arrived at the emergency department with acute flank pain and fever. He was initially diagnosed with obstructive pyelonephritis after the discovery of a new onset, complete ureteric obstruction on the left side. Subsequent investigations and follow-up revealed the presence of gastric adenocarcinoma with possible ureteric metastasis bilaterally, flank pain and hydronephrosis were the first and only presentations of gastric cancer. The rarity of the condition and the unusual presentation encouraged us to r

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Publication Date
Sat Dec 30 2023
Journal Name
Journal Of The College Of Education For Women
The Effect of Barman's Model on acquiring the Concepts of Fiqh of Worship among Students of Departments of Qur'anic Sciences
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The current research seeks to identify the impact of Barman's model on acquisition of the concepts of jurisprudence of worship among students of the departments of Qur'anic sciences. To achieve the research objectives, the researcher relied on the experimental method through a design with partial control by relying on two experimental groups receiving teaching by using the Barman model and a control group receives teaching through the normal method. After applying the experiment, the study reached the following results: Students of the Department of Qur’anic Sciences in general need educational programs linked to the curriculum and built on scientific foundations, according to their needs and problems (psychological, cognitive, and soc

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The role of target cost technology in reducing product costs: Applied Study in the General Company for Soft Drinks Industry
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The Research dealt with the role of the target costs in reducing the cost of products in the General Company for soft drinks. One the modern approaches reduce costs and thus increase the ability and continuity to compete in the market. Where the problem of research in identifying the shortcomings in the traditional method used in the company sample research. Which led to a weak control of the cost and the researcher relied on data and costs of the company. The research recommended that the target cost of the company should be applied to the research sample. Training the employees. In addition, preparing training courses for them. He stressed the need to address obstacles that prevent the existence of an effective cost system. Including t

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Publication Date
Mon Feb 25 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Tax penalties and their effectiveness in reducing the creative accounting practices: An Empirical Study of the General Commission for Taxes
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The research aims to study and definition of the concept of creative accounting and motives adopted by the management of companies to achieve their own goals and their impact on the reliability of the financial statements and the tax settling accounts and whether that tax administration is able to detect and limit the creative accounting practices and impose legal sanctions deterrent against companies The research has come to a set of conclusions, including:

  1. The administration motives in the use of creative accounting methods, some internal motives related to the interests of the administration in maximizing profits to increase incentives and rewards, others are external, such as the impact on stock prices or reduce the am

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
The impact of brand identity in achieving marketing objectives Applied Study in the International Company for smart card "Key Card"
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Each organization has values ​​and objectives, tangible and intangible properties of its products. The reflection of properties on the brand constitutes the identity of the brand that contributes to building the customer's convictions about the products or services provided by any organization and its brand in a positive or negative way. This is reflected in purchasing behavior, which may push forward the progress towards marketing goals or deviation from them. Therefore, the current research came to identify the brand identity, its types and the factors affecting them and how they affect to achieve each of the marketing goals. At a time when

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