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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 Mar 23 2020
Journal Name
Baghdad Science Journal
A Assessment of long distance chasing photometer (NAG-ADF-300-2) by estimating the drug atenolol with ammonium molybdate via continuous flow injection analysis: drug atenolol a
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     Atenolol was used with ammonium molybdate to prove the efficiency, reliability and repeatability of the long distance chasing photometer (NAG-ADF-300-2) using continuous flow injection analysis. The method is based on reaction between atenolol and ammonium molybdate in an aqueous medium to obtain a dark brown precipitate. Optimum parameters was studied to increase the sensitivity for developed method. A linear range for calibration graph was 0.1-3.5 mmol/L for cell A and 0.3-3.5 mmol/L for cell B, and LOD 133.1680 ng/100 µL and 532.6720 ng/100 µL for cell A and cell B respectively with correlation coefficient (r) 0.9910 for cell A and 0.9901 for cell B, RSD% was lower than 1%, (n=8) for the determination of ate

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Publication Date
Wed Dec 01 2021
Journal Name
Iraqi Journal Of Physics
Effect of Zinc (Zn) -Doped on the Structural, Optical and Electrical Properties of (Cdo)1-Xznx Films Prepared by Pulsed Laser Deposition Technique
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Pure cadmium oxide films (CdO) and doped with zinc were prepared at different atomic ratios using a pulsed laser deposition technique using an ND-YAG laser from the targets of the pressed powder capsules. X-ray diffraction measurements showed a cubic-shaped of CdO structure. Another phase appeared, especially in high percentages of zinc, corresponding to the hexagonal structure of zinc. The degree of crystallinity, as well as the crystal size, increased with the increase of the zinc ratio for the used targets. The atomic force microscopy measurements showed that increasing the dopant percentage leads to an increase in the size of the nanoparticles, the particle size distribution was irregular and wide, in addition, to increase the surfac

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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Public Health Research & Development
Prevalence of Depression among Mothers of Children with Type 1 Diabetes Mellitus attending two Diabetes Centers
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Publication Date
Wed Jan 12 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Evaluating the Impact of Pharmacist Counselling for Asthmatic Children at Karbala Teaching Hospital for Children: An Interventional Prospective Study (Conference Paper )#
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Asthma is one of the most common chronic, non-communicable diseases affecting children worldwide. The estimated prevalence of pediatric asthma in Iraq is 15.8%. Physiologic, inflammatory and structural factors contribute to the development of asthma. Assessment and monitoring of asthma control can be done by a validated children asthma control test (CACT). Management of asthma must address three components which are an appropriate management plan, the most appropriate medication if necessary, and the use of safe and effective medication. The management plan should consider patient counseling and education about the definition of asthma, signs, and symptoms, the pathophysiology of asthma, common triggers for asthma and how can avoid them,

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Publication Date
Thu Jun 25 2020
Journal Name
International Journal Of Drug Delivery Technology
Development of a Simple Colorimetric Determination of Dexamethasone
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A simple, environmentally benign, cost-effective, and sensitive colorimetric determination for the pharmaceutical drug dexamethasone sodium phosphate (DXP) has been developed by the formation of a colored complex with fluoranil. The process was sensitive and linear over the range 1 to 40 μg/mL, excellent correlation coefficient 0.9989, recovery% 99.80 ± 1.3, limit of detection (LOD) and limit of quantification (LOQ) were 0.23 and 0.9 μg/mL, respectively, and good RSD ~1.63%. The experimental conditions were optimized after an intensive study. The approach was validated statistically for the quantification of the analyte in its pure and/or pharmaceutical form. Despite the proposed approach is selective, it still can be applied for

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Publication Date
Thu Mar 31 2022
Journal Name
American Journal Of Economics And Business Management
Measuring and Analyzing the Factors Affecting the Behavior of Government Spending in Iraq Using the Co-Integration Test for the Period 2000-2020
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Government spending is the tool that the state uses to achieve its various goals. The research aims to identify the most important determinants of government spending in Iraq and to indicate the type and nature of the relationship between government spending and its determinants, which will contribute to understanding the movement of government spending. The results of the co-integration test using the border test methodology showed that the variables of population growth and oil prices have a long-term effect on government spending while inflation is not significant in the long run, and that 47% of the equilibrium imbalance (short-term imbalance) in government spending in the previous period (t-) can be corrected in the current period (t)

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Publication Date
Sat Sep 15 2018
Journal Name
Journal Of The College Of Education For Women
Estimation of the Risk of Water Erosion in Jawarta District in Sulaymaniyah Governorate Using the Global Equation for Soil Loss (USLE)
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The present research deals with the spatial variance analysis in Jwartadistrict and conducting a comparison on the spatial and seasonal changes of the vegetation cover between (2007-2013) in order to deduce the relationship between the vegetation density and the areas which are exposed to the risk of water erosion by using Plant Variation Index  NDVI) C (coefficient and by using Satellite images of Landsat satellite which are taken in 2/7/2007 and Satellite images of Landsat satellite taken in 11/1/ 2013, the programs of remote sensitivity and the Geographic Information Systems.

    The study reveals that there is a variance in the density of vegetation cover of the area under study betwee 2007 and 2013. Howev

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Publication Date
Thu Feb 28 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Using the Financial Analysis of Financial Information Published in the financial Statements for Predicting Stocks returns of Services and Insurance Sectors
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The aim of this study was to identify the rate of return of the stock through the financial information disclosed by the financial statements of companies both services and insurance included in Iraqi market for securities . The study used a descriptive statistical methods and the correlation matrix for the independent factors , in addition to a regression model for data  analysis and hypothesis . Model included a number of independent variables , which was measured in the size of company (sales or revenue) , and the leverage , in addition to the structure of assets and the book value of owners'  equity in the company , as well as the general price index .Based on the data of (11)companies and for three years, showed the result

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Publication Date
Thu Jan 24 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Accounting For Investments In Joint Projects Accounting to the International Accounting Standard: An applied Study at the General Company for food Stuff Trading
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   As a result of the entry of  multinationals companies in Iraq for investing in the joint projects through conducting agreements and contracts for work on important and strategic projects to get the necessary funds and various experiences which characterize the foreign participant sides that Iraq currently needs them and because of the non-applying the accounting processing stipulated in the unified accounting system in addition to the absence of a local accounting bases as well as the default of the participant contracts on indicating the accounting methods about those projects which are considered one of the bases that enables auditors in the public sector to depend on it, thus the research paper deals with studying an

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Publication Date
Sat Mar 08 2025
Journal Name
European Journal Of Agricultural And Rural Education
THE ROLE OF BACTERIA IN REDUCING THE IMPACT OF ENVIRONMENTAL POLLUTION: BETWEEN RISKS AND BENEFITS / A REVIEW ARTICLE
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The objective of this article is to study the impact of environmental pollution on air, water, and soil quality with a focus on the role of environmental bacteria in bioremediation of pollutants. The research also addresses the ability of some strains of bacteria to remove heavy metals and petroleum hydrocarbons and degrade toxic substances, resulting in improved environmental quality. Outcomes: Empirical studies reveal that environmental pollution leads to significant health and environmental problems, such as a rise in respiratory disease as a result of air pollution, water pollution that affects aquatic life, and soil pollution that decreases crop output. Other bacterial strains such as Pseudomonas, Bacillus, and Streptomyces have also b

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