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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
Mon May 21 2007
Journal Name
Journal Of Planner And Development
Using the Input - Output Model in building the economic plan using the computer
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The origin of this technique lies in the analysis of François Kenai (1694-1774), the leader of the School of Naturalists, presented in Tableau Economique. This method was developed by Karl Marx in his analysis of the Departmental Relationships and the nature of these relations in the models of " "He said. The current picture of this type of economic analysis is credited to the Russian economist Vasily Leontif. This analytical model is commonly used in developing economic plans in developing countries (p. 1, p. 86). There are several types of input and output models, such as static model, mobile model, regional models, and so on. However, this research will be confined to the open-ended model, which found areas in practical application.

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Publication Date
Sun Oct 21 2018
Journal Name
Iraqi Journal Of Physics
A simple voice communication using the modulation of the reflected light
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There is no adopt in the importance of the optical communications in scientific civil and military applications because of it’s simplicity in manufacturing and it's low cost. The method of optical communication depends upon bearing the light beam the translated informations by a method called the light modulation. This method depends upon changing some light properties as frequency, amplitude and pulse duration according to the translating informations. The changes in the first two properties are concerned optically with the analog modulation while the third one concern at most with digital modulation. All past methods are expensive with low efficiency and needs electrical or magnetic fields. In this technique the source of voice used

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Publication Date
Thu Sep 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
A practical study of the problems of queues for vehicles in some filling stations in the city of Baghdad
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 According to the circumstances experienced by our country which led to Occurrence of many crises that are the most important crisis is gaining fuel therefore , the theory of queue ( waiting line ) had been used to solve this crisis and as the relevance of this issue indirect and essential role in daily life  .

This research aims to conduct a study of the distribution of gasoline station in (both sides AL – kharkh and AL Rusafa, for the purpose of reducing wasting time and services time through the criteria of the theory of queues and work to improve the efficiency of these stations by the other hand. we are working to reduce the cost of station and increase profits by reducing the active serv

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Publication Date
Tue Apr 26 2022
Journal Name
Journal Of Contemporary Medical Sciences
Doxorubicin Immobilization on chitosan-modified silver Nanoparticles as a drug delivery method for effective anticancer treatment
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Objective: The goal of this research is to load Doxorubicin (DOX) on silver nanoparticles coupled with folic acid and test their anticancer properties against breast cancer. Methods: Chitosan-Capped silver nanoparticles (CS-AgNPs) were manufactured and loaded with folic acid as well as an anticancer drug, Doxorubicin, to form CS-AgNPs-DOX-FA conjugate. AFM, FTIR, and SEM techniques were used to characterize the samples. The produced multifunctional nano-formulation served as an intrinsic drug delivery system, allowing for effective loading and targeting of chemotherapeutics on the Breast cancer (AMJ 13) cell line. Flowcytometry was used to assess therapy efficacy by measuring apoptotic induction.  Results: DOX and CS-Ag

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Publication Date
Sun Feb 24 2019
Journal Name
Iraqi Journal Of Physics
Comparison of three interpolation methods for the average monthly temperature in the south of Iraqi zone
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This study focuses on evaluating the suitability of three interpolation methods in terms of their accuracy at climate data for some provinces of south of Iraq. Two data sets of maximum and minimum temperature in February 2008 from nine meteorological stations located in the south of Iraq using three interpolation methods. ArcGIS is used to produce the spatially distributed temperature data by using IDW, ordinary kriging, and spline. Four statistical methods are applied to analyze the results obtained from three interpolation methods. These methods are RMSE, RMSE as a percentage of the mean, Model efficiency (E) and Bias, which showed that the ordinary krigingis the best for this data from other methods by the results that have b

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Publication Date
Wed Apr 03 2024
Journal Name
International Journal Of Economics And Finance Studies
THE IMPACT OF ARTIFICIAL INTELLIGENCE ON ACCOUNTING PERFORMANCE: SUSTAINABLE DEVELOPMENT AS A MEDIATING VARIABLE
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The UN plans to achieve several development objectives by 2030. These objectives address global warming, a major issue. This method aims to improve sustainable accounting performance (AP). In this circumstance, AI is being applied in various fields, notably in economic, social, and environmental (ESE) domains. This research investigates how sustainable development (SD) influences AI methodologies and AP improvement. The research examined a sample of Iraqi banks listed on the Iraq Stock Exchange from 2014 to 2022. AI was measured by ATM and POS prevalence. A three-dimensional approach examined economic, social, and environmental (ESE) sustainability. Meanwhile, the performance of sustainable accounting was measured through the return on asse

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
The Effective M3Y Residual Interaction In 41Ca As a Nuclear Diffraction Grating of Electrons
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The total and individual multipole moments of  magnetic electron scattering form factors in 41Ca  have been investigated using a widely successful model which is the nuclear shell model configurations keeping in mind of 1f7/2 subshell as an L-S shell and Millinar, Baymann, Zamick as L-S shell (F7MBZ) to give the model space  wave vector. Also, harmonic oscillator wave functions have been used as wave function of a single particle in 1f7/2  shell. Nucleus 40Ca as core closed and Core polarization effects have been used as a corrective with first order correction concept to basic computation of L-S shell and the excitement energy has been implemented with 2ћω. The

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Publication Date
Sun Apr 28 2024
Journal Name
International Journal Of Sustainable Development And Planning
The Role of Environmental Auditing in Achieving Sustainable Development: Management Systems as a Mediator
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The present study tackles the complex issue of the urgent need for Environmental Auditing (EA) in Iraq in the absence of laws that support environmental management and in the light of the high rates of cancerous diseases in Iraq, which coincided significantly with the increase in oil production, according to the numbers indicated in the Iraqi Ministry of Health. The study aimed to investigate the mediating role of Management Systems (MS) related to the role of EA supporting sustainability reports concerning the reduction of the negative effects of gas emissions from oil companies. We adopted the descriptive approach which relies on studying relationships through a questionnaire that was distributed to a group of workers at Doura Refinery in

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Publication Date
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
A study of the Effect of Diesel Oil Contamination with Glycol on the Performance of a Diesel Engine
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Abstract<p>The performance of a diesel engine was tested with diesel oil contaminated with glycol at the engineering workshop/Department of Agricultural Machines and Equipment / College of the Agricultural Engineering Sciences at the University of Baghdad. To investigate the impact of different concentrations of glycol on the performance of a diesel engine, an experimental water-cooled four-stroke motor was utilized, with oil containing 0, 100, and 200 parts per million (ppm). Specific fuel consumption, thermal efficiency, friction power, and exhaust gas temperature were examined as performance indicators. To compare the significance of the treatments, the study employed a full randomization des</p> ... Show More
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Publication Date
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
A study of the Effect of Diesel Oil Contamination with Glycol on the Performance of a Diesel Engine
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Abstract<p>The performance of a diesel engine was tested with diesel oil contaminated with glycol at the engineering workshop/Department of Agricultural Machines and Equipment / College of the Agricultural Engineering Sciences at the University of Baghdad. To investigate the impact of different concentrations of glycol on the performance of a diesel engine, an experimental water-cooled four-stroke motor was utilized, with oil containing 0, 100, and 200 parts per million (ppm). Specific fuel consumption, thermal efficiency, friction power, and exhaust gas temperature were examined as performance indicators. To compare the significance of the treatments, the study employed a full randomization des</p> ... Show More
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