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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
Tue May 01 2018
Journal Name
Journal Of Global Pharma Technology
Equilibrium, thermodynamic and kinetic study of the adsorption of a new mono azo dye onto natural Iraq clay
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In the present work, bentonite clay was used as an adsorbent for the removal of a new prepared mono azo dye, 4-[6-bromo benzothiazolyl azo] thymol (BTAT) using batch adsorption method. The effect of many factors like adsorption time, adsorbent weight, initial BTAT concentration and temperature has been studied. The equilibrium adsorption data was described using Langmuir and frundlich adsorption isotherm. Based on kinetics study, it was found that the adsorption process follow pseudo second order kinetics. Thermodynamics data such as Gibbes Free energy ∆Gᵒ, entropy ∆Sᵒ and ∆Hᵒ were also determined using Vant Hoff plot.

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Scopus
Publication Date
Mon Sep 30 2019
Journal Name
College Of Islamic Sciences
Detailed interpretation of Sheikh Abdullah Knon A look at the curriculum and method of innovation Critical inductive study
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The problem lies in the main research Where the site of this interpretation of the books of interpretation and what is new and how?
The objectives of this research Vjat to give a quick overview of Sheikh Kenon and the qualifications that made him interpreter, as the goal of the research to reveal the method of Sheikh Kenon highlighting what he has and what is new and show.
The researcher used the inductive method to read the whole book and the comparative approach to compare it with others. He also used the critical method to distinguish between the positions of strength and weakness in the book. The most important results are as follows: :
1 - Sheikh Abdullah Kenon language writer familiar with many sciences, such as jurisprude

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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental Study to the Effect of Natural Particles Added to Unsaturated Polyester Resin of a Polymer Matrix Composite
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Experimental investigations had been done in this study to demonstrate the effect of natural particles used as a reinforcement material to unsaturated polyester resin. The tensile test and water absorption were investigated according to (ASTM D638) and (ASTM D570), respectively. The influence of sunflower husk and pomegranate husk particles, used as a reinforcement material, on the tensile strength, Young's modulus and water absorption with different weight fraction (3%, 7% and 10%) and particle grain size (50µm, 100 µm and 150 µm), has been investigated. The water absorption of polymer composites was studied by measuring the specimen weight before and after immersion in water for one hundred days. In the experiments of tensile test,

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Economics And Administrative Sciences
Qualification Of Human Resources To Apply Electronic Management A case study In The Ministry Of Science And Technology
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     This research aims to shed light on the reality of the process of rehabilitation of human resources for the implementation of electronic management practice in the ministry, and availability requirements of the application of electronic management and diagnosis of the most important stages and steps that can be followed in the process of transition towards electronic management to keep abreast of developments in the field of information technology, has been the application of this research in the Ministry of science and technology on a group of heads of departments and directors of the people in the departments of the Ministry through the use of case study method, which includes cohabitation field intervi

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Publication Date
Fri Dec 31 2021
Journal Name
Review Of International Geographical Education
Investing Organizational Identity in Improving Work Teams: An Exploratory Study of a Sample of The Capital's Traffic Directorates
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The research aims to identify the role of organizational identity in improving work teams, and to suggest ways to deal with the outputs of work teams in a way that achieves the goals of the Baghdad Traffic Directorate as it is the subject of the application of the research, while the research community was represented by its officers, while the research sample was embodied in (General Director, Associate The Director General, the directors of Rusafa and Karkh traffic and their assistants, as well as the heads of the divisions and the officials of the departments) in it. The sample was (200) observations. The descriptive exploratory approach was devoted to conducting the research, relying on the questionnaire in data collection, as well as e

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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of Biotechnology Research Center
Molecular screening of the entA gene of Enterococcus faecium isolated from Food and clinical sources
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Background: The microbial production of substances that have the potency to suppress the growth of other microorganisms is probably one of the prevalent defense strategy developed in nature, microorganisms produce a variable bunch of microbial defense systems, which include antibiotics, metabolic by-products, lytic agents, bacteriocins and others. Objective: The purpose of the present study was to isolate and identify Enterococcus faecium isolates then detecting its ability of carrying the gene responsible for enterocin production in this species. Materials and methods: Out of 50 samples from different sources (food and clinical sources) were collected for the Enterococcus faecium isolation, and the isolated bacteria Enterococ

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
Imams al-Imam al-Bazazi (AH827) in his book al-Fatawi al-Bazazi issues purity is a model
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The study included three topics, the definition of the personality of Imam al-Bazazi, his scientific biography, his elders, his writings, his students and his death, selected issues of his weightiness related to purity, and the Imam al-Bazazi is Muhammad ibn Muhammad ibnShihabibn Yusuf, known in al-Kardari al-Hanafi al-Balzazi. The other doctrines, the author relied in his book on the sources of the previous scholars of the Hanafis, and make them the basis in his book, the author did not adopt the definitions of language and terminology, and rarely mention the evidence Shariah adopted by scientists in their opinions, and limited to mention only opinions, In front of the first issue spotlessly water user, and the second issue that sleep l

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Publication Date
Sun Mar 19 2023
Journal Name
Journal Of Educational And Psychological Researches
Evaluating the Science Experts Program at the Specialized Institute for Professional Training for Teachers in the Sultanate of Oman in Light of the Kirkpatrick Model
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Abstract

This study aims to identify the degree to which the first cycle teachers use different feedback patterns in the E-learning system, to identify the differences in the degree of use according to specialization, teaching experience, and in-service training in the field of classroom assessment as well as the interaction between them. The study sample consisted of (350) female teachers of the first cycle in the governmental schools in Muscat Governorate for the academic year 2020/2021. The study used a questionnaire containing four different feedback patterns: reinforcement, informative, corrective, and interpretive feedback. The psychometric properties of the questionnaire were verified in terms of validity

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Publication Date
Mon Apr 03 2023
Journal Name
Journal Of Al-qadisiyah For Computer Science And Mathematics
A General Overview on the Categories of Image Features Extraction Techniques: A Survey
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In the image processing’s field and computer vision it’s important to represent the image by its information. Image information comes from the image’s features that extracted from it using feature detection/extraction techniques and features description. Features in computer vision define informative data. For human eye its perfect to extract information from raw image, but computer cannot recognize image information. This is why various feature extraction techniques have been presented and progressed rapidly. This paper presents a general overview of the feature extraction categories for image.

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Publication Date
Tue Jan 24 2023
Journal Name
Journal Of Research In Medical And Dental Science
The Wound Healing Potential of Iraqi Origanum majorana L n-Hexane and Ethyl Acetate Fractions in a Rat Model of Excisional Wound Repair: Pre-Clinical Test
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Origanum majorana (Majorana hortensis), an evergreen herbaceous plant belonging to the Lamiaceae family, has been well known for being used for gastrointestinal, cardiac, respiratory, rheumatologic and many other illnesses, but in wounds management hasn’t been qualified scientifically yet. The goal of the study was to evaluate the wound healing properties of sterols in n-hexane and phenols in ethyl acetate extract fractions of the Iraqi Origanum majorana L aerial parts by contrasting their wound healing abilities with those of commercially available MEBO ointment in a rat excised wound repair model. At various periods, the size of the wounds was measured and skin tissue samples were taken for histopathology. When compared to positive and

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