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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 03 2013
Journal Name
Baghdad Science Journal
Comparative study of oxidative stress in diabetes mellitus
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The aim of the study was comparative between oxidative stress in diabetes mellitus using the measurement of some biophysical and biochemical parameters on two groups of diabetic patients, were conducted in the Al-Yarmuk Teaching Hospital,30 patients insulin dependent diabetes mellitus (IDDM) or type 1 ,their ages ranged between (15-45) and30 patients non- insulin dependent diabetes mellitus (NIDDM) or type 2,their ages ranged between (42-65).This study has been compared with 30 healthy subjects. The present study was demonstrated to evaluate the alteration in oxidative stress as measured by plasma and red blood cells Malondialdehyde (MDA) andchanges in antioxidant mechanism as measured by plasma and red blood cells Glutathione (GSH)

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Publication Date
Sat Oct 20 2018
Journal Name
Journal Of Economics And Administrative Sciences
Methods of Foreign Trade Payments -Comparative Accounting Study-
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 The research has been concerned with the modalities of foreign trade payments (foreign trade financing), and made an accounting comparison between them to choose the best way to pay for the imported goods (payment of the real values of imported goods), given the importance of the impact of this activity on the national economy of all countries of the world, especially Iraq for the adoption of a very large amount of imported goods to meet the requirements of the people, which require the flow of huge amounts of foreign currency outside Iraq to pay for these goods, and therefore dealing incorrectly with it leads to the destruction of the national economy and the spread of a number of negative social and economic phenomena of

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Publication Date
Sat Oct 01 2022
Journal Name
Case Studies In Thermal Engineering
Comparative assessment of the performance and combustion attributes of a free piston linear generator fuelled with CNG and CNG-CO2
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Account the expected values ??for a single particle to a group of atoms and ions
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Technique was used to retail for analyzing atom beryllium ion cathode of an atom lithium to six pairs of functions wave which two ?????? and the rest of the casing moderation and to analyze atom lithium ion Mob atom beryllium to three pairs of functions wave pair of casing and the rest of the casing moderation using function wave Hartree Fock and each casing email wascalculate expected values ??....

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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
A New Green Approach of CFIA Technique for Direct Assay with a High Throughput of Sulfamethoxazole Drugs Using Condensation Reaction with NQS Agent
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A new design of manifold flow injection (FI) coupling with a merging zone technique was studied for sulfamethoxazole determination spectrophotometrically. The semiautomated FI method has many advantages such as being fast, simple, highly accurate, economical with high throughput . The suggested method based on the production of the orange- colored compound of SMZ with (NQS)1,2-Naphthoquinone-4-Sulphonic acid Sodium salt in alkaline media NaOH at λmax 496nm.The linearity range of sulfamethoxazole was  3-100  μg. mL-1, with (LOD) was 0.593 μg. mL-1 and the RSD% is about 1.25 and the recovery is 100.73%. All various physical and chemical parameters that have an effect on the stability and development of

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Publication Date
Tue Oct 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
The impact of the RMB exchange rate on the value of Chinese exports For the period (1978-2017) using the Angel-Granger model
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In this research, we sought to identify the nature of the relationship between the exchange rate of the Chinese yuan and the value of Chinese exports, through the formulation of a standard model based on the model of common integration, and based on the data of the study and using the test "Angel-Granger" It reflects the relationship between the two research variables, through which the relationship between the RMB exchange rate and the value of Chinese exports was estimated during the period 1978-2017.

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Publication Date
Sun Mar 15 2020
Journal Name
Al-academy
Transformations of the Actor's Performance of many Characters in the Iraqi Theatre "Facebook a model": اقبال عبد الجبار عيفان
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Transformations of the actor when acting many characters are the product of joint work between the actor and the director through the instructions and the exercises that facilitate the reach for the desired goal.

The method or way has often been used which is Stanislavsky premises in his work with the actor in the role. The first section consists of two parts under the heading of the actor's work with himself. The two parts are preparing the actor in creative suffering (internal), and in coexistence and embodiment (outside). The second section is the book of the actor's work with the role. The current research aims at identifying the mechanism of the acting performance transformations among many characters of the same actor.

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Publication Date
Wed Dec 11 2019
Journal Name
Journal Of The College Of Education For Women
Alternatives Scenarios for Transportation During The Morning and Evening Peaks (The Entrances of The Jadiriya Complex Study Case) "A Planning Vision"
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The research aims to develop alternatives to transportation at the entrance to the Educational City (University of Baghdad) during the morning and evening peaks, which result from of the traffic congestion at the entrances to the educational city (the University of Baghdad), and affects the emotional, functional, and social performance of the whole city, and leads to hotbeds of confluence and congestion at the entrances in the morning and evening peaks. This movement was measured on the ground for pedestrians and vehicles. Some criteria were adopted to determine the density of road length to the area and density of roads for the number of users and the rate of the area served by roads. The research reviews the experiences of some

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
The Determinants of Total Factor Productivity Growth: an Analytical Study of a Cross Section of Countries for the Period (2003-2016)
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            This study tests the effect of a large number of independent variables that control the growth of the total productivity, which amounted to 112 variables, gathered from what is mentioned in the specialized theoretical and applied literature. The data for these variables were taken from global reports of sound international organizations and reliable databases covering the period 1991-2016. The data of the dependent variable, the growth of the total factor productivity, were taken from the database of the world development indicators. The study covered 61 countries for which data were available. The study included three regression models to explain

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Adopting the Crowdsourcing in Activation Strategic Foresight for Leaderships Towards Managerial Reforming Strategies Selection A Suggested Study for Managerial Leadership
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Abstract                                                                                                            

Environmental data (whether pre-emptive or responsive perspect

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