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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
Fri Dec 30 2022
Journal Name
Journal Of The College Of Education For Women
The Exploratory and Confirmatory Factorial Structure of Test-Wiseness Scale: A Field Study on a Sample of Students in Hama University
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The current research aims to recognize the exploratory and confirmatory factorial structure of the test-wiseness scale on a sample of Hama University students, using the descriptive method. Thus, the sample consists of (472) male and female students from the faculties of the University of Hama. Besides, Abu Hashem’s 50 item test-wiseness scale (2008) has been used. The validity and reliability of the items of the scale have also been verified, and six items have been deleted accordingly. The results of the exploratory factor analysis of the first degree have shown the presence of the following five acceptable factors: (exam preparation, test time management, question paper handling, answer sheet handling, and revision).  Moreover,

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Publication Date
Fri Sep 24 2021
Journal Name
Indonesian Journal Of Chemistry
Molecular Imprinted of Nylon 6 for Selective Separation of Procaine by Solid-Phase Extraction
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The study is based on the selective binding ability of the drug compound procaine (PRO) on a surface imprinted with nylon 6 (N6) polymer. Physical characterization of the polymer template was performed by X-ray diffraction and DSC thermal analysis. The imprinted polymer showed a high adsorption capacity to trap procaine (237 µg/g) and excellent recognition ability with an imprinted factor equal to 3.2. The method was applied to an extraction column simulating a solid-phase extraction to separate the drug compound in the presence of tinoxicam and nucleosimide separately and in a mixture of them with a recovery rate more than the presence of tinoxicam and nucleosimide separately and in a mixture of them with a recovery rate of more t

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Publication Date
Sat Jun 30 2018
Journal Name
Iraqi Journal Of Medical Sciences
CLINICAL UTILITY OF URINARY ANTIGEN TEST AND MOLECULAR METHOD FOR DETECTION OF LEGIONELLA PNEUMOPHILA
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Background: Legionella pneumophila (L. pneumophila) is gram-negative bacterium, which causes Legionnaires’ disease as well as Pontiac fever. Objective: To determine the frequency of Legionella pneumophila in pneumonic patients, to determine the clinical utility of diagnosing Legionella pneumonia by urinary antigen testing (LPUAT) in terms of sensitivity and specificity, to compares the results obtained from patients by urinary antigen test with q Real Time PCR (RT PCR) using serum samples and to determine the frequency of serogroup 1 and other serogroups of L. pneumophila. Methods: A total of 100 pneumonic patients (community acquired pneumonia) were enrolled in this study during a period between October 2016 to April 2017; 92 sam

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Publication Date
Wed Dec 29 2021
Journal Name
Journal Of The College Of Education For Women
The Impact of the Seven Principles of Good Practice as a Teaching Technique on EFL Student –Teachers' Performance: سوسن سعود عزيز
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The interest in pre-service teacher training has become influential in teaching English as a foreign language, and the purpose of this training course is to prepare qualified teachers to teach effectively through the application of this technique by undergraduate students. This research aims to find out the effect of using the seven principles of good practice as a teaching technique on the fourth stage student-teachers’ performance at the College of Education for Women/University of Baghdad, during the academic year 2017-2018. The sample includes (60) students selected according to the stratified sampling method. The observational checklist used by the department to assess the student teachers’ performance during the practicum perio

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Publication Date
Wed Jan 01 2014
Journal Name
International Journal Of Medical Physics, Clinical Engineering And Radiation Oncology
The Use of Left Ventricular Myocardial Stiffness Index as a Predictor of Myocardial Performance in Patients with Systemic Hypertension
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Our aim was to investigate the changes in the myocardium stiffness index for patients suffering from systemic hypertension, and to assess their left ventricular performance. We studied 263 hypertensive patients and 166 healthy subjects as a control group. By using conventional Doppler echocardiography, the following parameters were measured—Left ventricular end diastolic diameter, left ventricular end systolic diameter, transmitral early velocity, isovolumic relaxation time, and isovolumic contraction time. Tissue Doppler imaging (TDI) was used in the measurements of the early mitral annular velocity (Ea) and the diastolic stiffness was obtained by calculating the ratio E\Ea\LVIDd. Index myocardial performance (IMP) was calculated

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Some Methods for Estimating the Scheff'e Model of the Mixture
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Because of the experience of the mixture problem of high correlation and the existence of linear MultiCollinearity between the explanatory variables, because of the constraint of the unit and the interactions between them in the model, which increases the existence of links between the explanatory variables and this is illustrated by the variance inflation vector (VIF), L-Pseudo component to reduce the bond between the components of the mixture.

    To estimate the parameters of the mixture model, we used in our research the use of methods that increase bias and reduce variance, such as the Ridge Regression Method and the Least Absolute Shrinkage and Selection Operator (LASSO) method a

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Publication Date
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
THE ROLE OF SATELLITE CHANNELS IN FORMING TRAFFIC AWARENESS AND PREVENTING ACCIDENTS - A FIELD STUDY: THE ROLE OF SATELLITE CHANNELS IN FORMING TRAFFIC AWARENESS AND PREVENTING ACCIDENTS - A FIELD STUDY
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The importance of the research comes from dealing with the problem of lack of traffic awareness, which causes accidents and the occurrence of human and material losses, and the research aims to study the role of satellite channels in forming traffic awareness among the public, and a sample was chosen from Baghdad consisting of (280) individuals, male and female, and used the questionnaire tool. To obtain the data, which included several questions, the results were analyzed statistically and several results were reached, the most important of which is that there is an interest among the public in following traffic programs at a rate of one to two hours to receive information through traffic programs and to identify and apply gener

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Publication Date
Thu Dec 24 2020
Journal Name
Advances In Civil Engineering
Analytical study on torsional behavior of concrete beams strengthened with fiber reinforced polymer laminates using softened truss model
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This study aimed at evaluating the torsional capacity of reinforced concrete (RC) beams externally wrapped with fiber reinforced polymer (FRP) materials. An analytical model was described and used as a new computational procedure based on the softened truss model (STM) to predict the torsional behavior of RC beams strengthened with FRP. The proposed analytical model was validated with the existing experimental data for rectangular sections strengthened with FRP materials and considering torque-twist relationship and crack pattern at failure. The confined concrete behavior, in the case of FRP wrapping, was considered in the constitutive laws of concrete in the model. Then, an efficient algorithm was developed in MATLAB environment t

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Publication Date
Tue Mar 31 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Desulfurization of gas oil using a solar photocatalytic microreactor
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The present work is devoted to investigate the performance of a homemade Y-shape catalytic microreactor for degradation of dibenzothiophene (DBT), as a model of sulphur compounds including in gas oil, utilizing solar incident energy. The microchannel was coated with TiO2 nanoparticles which were used as a photocatalyst. Performance of the microreactor was investigated using different conditions (e.g., DBT concentration, LHSV, operating temperature, and (H2O2/DBT) ratio). Our experiments show that, in the absence of UV light, no reaction takes place. The results revealed that outlet concentration of DBT decreases as the mean residence time in the microreactor increases. Also, it was noted that operating temperature s

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Publication Date
Thu Jun 01 2023
Journal Name
Sustainable Engineering And Innovation
A review of enhanced image techniques using chaos encryption
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Secured multimedia data has grown in importance over the last few decades to safeguard multimedia content from unwanted users. Generally speaking, a number of methods have been employed to hide important visual data from eavesdroppers, one of which is chaotic encryption. This review article will examine chaotic encryption methods currently in use, highlighting their benefits and drawbacks in terms of their applicability for picture security.

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