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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 Jan 16 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Security and confidentiality of information and its impact on the competitive performance of insurance companies: A prospective study for the Iraq insurance company and ALhamraa Insurance company (private)
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The security of information represent the available  protection of  information and its component and guaranty the its safety and confidentiality. The absent or lack or stop of security of information and without maximum benefit may lead to lose confidence and make it burden on the company. So we must protect the company and information from the damages which may lead to the frailer of performance and loses of the company and its workers. So the security of information considered one of the potential  and controlling basis to protect individuals and companies from the damages. To insure the security  and confidentiality of information there are delicate,  proper and trusted ways, like FIRE WALL, PASS WORD, SYPHAR

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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Investigation and Comparative Study Among Various Methods of Contraception Used in Erbil City
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The objective of this study was to investigate and compare among five different methods of contraception including combined oral contraceptive pills (COC), Depot medroxyprogesterone acetate (DMPA), copper Intrauterine contraceptive device (IUCD), vaginal spermicides and male condom used in Hawler City through estimate of their effect, relative failure rate, percentage of use, adherence and compliance and adverse effects of each contraceptive method. In order to reach to these aims, a retrospective study was conducted in Hawler City in Azadi Health Care Center over a period of 6 months from 22th November, 2010 to 15th May, 2011 during which data collection and subjects follow up for 3 months had been achieved. A conv

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Publication Date
Thu Jun 16 2022
Journal Name
Al-khwarizmi Engineering Journal
Comparative study of vibration analysis in rotary shafts between Rayleigh's and Dunkerley's methods
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The importance of vibrations in rotating rotors in engineering applications has been examined, as has the best approach to interpreting vibration data. The most extensively used analytical approaches for rotating shaft vibration analysis have been investigated. In this research, a detailed study was made of the Rayleigh and Dunkerley methods due to their importance in the special calculations to find the amplitude of vibrations in the rotation system. The multi-node method was used to calculate both Dunkerley's and Rayleigh's methods. An experimental platform was built to study the vibrations that occur in the rotating shafts, and the results were compared with theoretical calculations and with different distances of the bearings. It pro

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Publication Date
Sun Jun 03 2012
Journal Name
Baghdad Science Journal
Comparative study of creep and fatigue crack growth in Poly (Vinyl chloride) pipe
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The Rate theory of crack growth in PVC pipe has been studied for creep and fatigue crack propagation. Rate theory function parameters, (RTFP), were estimated theoretically from exponential function parameters, (EFP), to experimental data of crack velocity versus stress intensity factor ,(V-K) diagram, to creep crack propagation . Also (RTFP) were estimated theoretically from (EFP) to experimental data of (V-?K) diagram to fatigue crack propagation. Temperature effect with (RTFP) was discussed. Crack velocity function denoted with stress intensity factor and temperature degrees has been determined to fatigue and creep crack propagation theoretically and comparative results this function with experimental data of (V-K or ?K) diagram .

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Publication Date
Tue Oct 23 2018
Journal Name
Journal Of Economics And Administrative Sciences
Comparative study of between P chart and Multinomial Fuzzy quality control chart ( FM).
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Quality is one of the important criteria to determine the success of product. So quality control is required for all stages of production to ensure a good final product with lowest possible losses. Control charts are the most important means used to monitor the quality and its accuracy is measured by quickly detecting unusual changes in the quality to maintain the product and reduce the costs and losses that may result from the defective items. There are different types of quality control charts and new types appeases involving the concept of fuzziness named multinomial fuzzy quality control chart (FM) , dividing the product to accepted and not may not be accurate therefore adding fuzziness concept to quality charts confirm and a

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Publication Date
Wed Jul 03 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Bioavailability of Bilastine Oral Self-nanoemulsion: Comparative Study with Commercial Formula in Rats
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Bilastine (BL) is a novel non-sedating second-generation antihistamine, and its bioavailability is about 60%. Objective: To compare the bioavailability of prepared oral self-nanoemulsions of BL (BL-SNE) with that of pure BL and marketed tablets. Methods: Four groups of Wistar rats were used in this study, each with six rats weighing between 200 and 250 g. They were treated orally using a a gavage tube. The groups were fed either with conventional tablets ("Alerbix®") after being ground and dispersed with deionized water (DIW), treated with BL-SNE or fed with pure BL powder suspension. The fourth group did not receive any medication. The concentration of BL in the rat’s plasma was measured using HPLC. We used Trandolapril as an an interna

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Publication Date
Sat Jan 01 2022
Journal Name
Communications In Mathematical Biology And Neuroscience
A careful study of the effect of the infectious diseases and refuge on the dynamical behavior of prey-scavenger modeling
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In this paper, the dynamics of scavenger species predation of both susceptible and infected prey at different rates with prey refuge is mathematically proposed and studied. It is supposed that the disease was spread by direct contact between susceptible prey with infected prey described by Holling type-II infection function. The existence, uniqueness, and boundedness of the solution are investigated. The stability constraints of all equilibrium points are determined. In addition to establishing some sufficient conditions for global stability of them by using suitable Lyapunov functions. Finally, these theoretical results are shown and verified with numerical simulations.

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Publication Date
Mon Dec 01 2014
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The effect of promotion means in the developing the activity of financial markets: A case study of Iraqi stock Exchange
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The promotion by its means lead a vital and important role at the level of all organizations, whether (industrial or service) in general, and financial markets in particular. The promotion is earns delved to be as one of the main operations which  market uses it through various means of financial markets and companies which its shares listed in the aim of (finance or investment), with a view to the implementation and financing of public and private projects the one hand, or with a view to achieving profits through investment of speculative or... For other purposes, on the other hand.Accordingly, we find that the set of public and private goals joint between the financial markets and listed companies respectively, will serve the stra

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Publication Date
Fri Sep 30 2022
Journal Name
College Of Islamic Sciences
The Effectiveness of Combining the Meanings of Grammatical Tools in Understanding the Arabic Sentence A study of Some Linguistic Evidences
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abstract

The grammatical tools (the letters of meanings) are of great importance in understanding the meanings of the Arabic sentences,

This research is a simple attempt to show how our venerable scholars employed the meanings of these tools when they interpreted the linguistic evidence, that is, the grammatical structure largely depends on the tool in forming the meaning within the sentences and employing the meanings of these grammatical tools in explaining the linguistic evidence by clarifying their significance in the contexts of their use and effectiveness. Synthesis of the meanings of grammatical tools is an important tool in understanding the linguistic structure in order to reveal its meaning.

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
A study of the physical and chemical characteristics of the waters of the central marshes in southern Iraq after restoration
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some ecological (physical and chemical varible) of water samples were studies monthly from December 2008 to May 2009 at two stations( St.1) Al - Chibayesh marsh and (St.2) Abu – Zirik marsh which are located in the south of Iraq . These variables included : Temperature, pH, EC, Dissolved oxygen , Total alkalinity, Nitrate, Sulphate, and phosphate, Si-SiO2 and Ca ,Mg, Cl, The marsh Considered as fresh water and alkaline. Abu-Zirik less than Al-Chibayesh.

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