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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 Dec 28 2025
Journal Name
Al–bahith Al–a'alami
EMPLOYING TWITTER IN THE U.S. PRESIDENTIAL ELECTION CAMPAIGN IN 2016: U.S. PRESIDENTIAL CANDIDATE DONALD TRUMP’S TWEETS AS A “MODEL”: (A Research Drawn from a Master’s Thesis) (An Analytical Study)
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This study aimed to identify the employment of the social networking platform «Twitter» in the 2016 presidential campaign led by the Republican candidate, Donald Trump; and analyse his tweets through his personal account on «Twitter»  for the period from: 10/ 8/2016 to: 11/ 8/2016 which represents the last month of the election campaign.

The study belongs to the type of descriptive studies using the analytical method through an analysis index that includes sub-categories and other secondary categories. The research has adopted the ordinary unit of information material (tweet) as an analysis unit for this purpose.

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Publication Date
Wed Apr 05 2023
Journal Name
Journal Of Engineering
A Developed Model for Selecting Optimum Locations of Water Harvesting Dams Using GIS Techniques
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An integrated GIS-VBA (Geographical Information System – Visual Basic for Application), model is developed for selecting an optimum water harvesting dam location among an available locations in a watershed. The proposed model allows quick and precise estimation of an adopted weighted objective function for each selected location. In addition to that for each location, a different dam height is used as a nominee for optimum selection. The VBA model includes an optimization model with a weighted objective function that includes beneficiary items (positive) , such as the available storage , the dam height allowed by the site as an indicator for the potential of hydroelectric power generation , the rainfall rate as a source of water . In a

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Publication Date
Sun Dec 28 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of olive oil as a separating medium and its effect on some physical properties of processed acrylic resin denture base (A comparative study). Part one
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Back ground: During acrylic resin processing, the mold must be separated from the surface of the gypsum to prevent liquid resin from penetrating into the gypsum, and water from the gypsum seeping into the acrylic resin. For many years, tin foil was the most acceptable separating medium, and because it's difficult to apply, a tin-foil substitute is used. In this study, olive oil is used as an alternative to tin foil separating medium for first time, so the aim of the study was to evaluate its effect as a separating medium on some physical properties such as (surface roughness, water sorption and solubility) of acrylic resins denture base comparing it with those processed using tin-foil and tin foil substitute such as (cold mold seal) separat

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Publication Date
Tue Sep 13 2022
Journal Name
وقائع المؤتمر العلمي الدولي التاسع / المجلة الامريكية الدولية للعلوم الانسانية والاجتماعية
The Relationship between Job Satisfaction and Organizational Loyalty among Baghdad University Employees in light of Covid- 19 A Descriptive Analytical Study (University of Baghdad as a model)
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The educational service industry is one of the most negatively affected industries by the spread of the COVID-19 pandemic. Government agencies have taken many measures to slow its spread, and then restrict movement and gatherings and stop recreational activities. Furthermore, the repercussions of the curfew had a significant impact due to the interruption in actual attendance for students and employees, and the severity of the Covid-19 crisis and its (economic, social, security, humanitarian and behavioral) effects on all societies and work sectors is no secret to anyone. Iraq, like other countries, was also affected by the negative impact of Covid-19 pandemic in all fields of institutional work, especially public fields, and specifically t

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Publication Date
Fri Jan 01 2021
Journal Name
Annals Of Maxillofacial Surgery
The use of screw retained hybrid arch bar for maxillomandibular fixation in the treatment of mandibular fractures: A comparative study
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Introduction: The use of screw-retained hybrid arch bars (HABs) is a relatively recent development in the treatment of mandibular fractures. The purpose of this study is to compare the clinical outcome between HAB and the conventional Erich arch bar (EAB) in the closed treatment of mandibular fractures. Materials and methods: This study included 18 patients who were treated for mandibular fractures with maxillomandibular fixation (MMF), patients were randomly assigned into a control group (n = 10) in which EAB was used and study group (n = 8) in which HAB was used. The outcome variables were time required for application and removal, gingival inflammation scores, postoperative complications, and incidence of wire-stick injury or gloves perf

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of The College Of Languages (jcl)
The Word " בַּיִת " (House) in the Book of Joshua A Comparative Semitic Linguistic Study
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In this paper we have dealt with the word "  בַּיִת" in the Book of Joshua because it makes one of those that highly employed the  word    בַּיִת"  " in the Old Testament. The Book of Joshua comes  sixth   in the order of tanakh wich was written by Joshua son of  Noon in Palestine during the fifteenth century  B.C. and it covers a three-decade era extending from the death  of Moses til the death of Joshua son of Noon.

      The word " בַּיִת " in this paper refers to the place, where expressions are made by a noun modified by a noun . The modifier is"" בַּיִת , and the modified is another noun. Herein, we

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Publication Date
Mon Mar 02 2020
Journal Name
Journal Of Applied Research In Higher Education
Proposal of a guide for talent evaluation and management based on a qualitative and three-staged approach
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Purpose

The key objective of the study is to understand the best processes that are currently used in managing talent in Australian higher education (AHE) and design a quantitative measurement of talent management processes (TMPs) for the higher education (HE) sector.

Design/methodology/approach

The three qualitative multi-method studies that are commonly used in empirical studies, namely, brainstorming, focus group discussions and semi-structured individual interviews were considered. Twenty-three individuals from six Australian universities parti

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Publication Date
Tue Jun 01 2021
Journal Name
Journal Of Planner And Development
Spatial analysis of rural services in the district of Fallujah, Zgharit village, as a model
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          The study of services in villages is one of the imperative matters that must   be focused on, because it leads to increased attention, which reduces the differences between the countryside and the urban. The extent of its.

  It is well known that community services need to be reached by a person, unlike the anchor services that reach people, here the population distribution plays an important and prominent role in signing these services, so the dispersed distribution pattern and the gathering pattern appeared in the distribution, thus an effect on the time and distance that the person walked to obtain The services are community-based. Therefore

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Publication Date
Sun Dec 28 2025
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Quantum Mechanical Study of Some New 2-benzylidenehydrazinecarbothioamide Derivatives as Corrosion Inhibitors for Carbon/mild Steel in Acidic Medium.
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In this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation

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Publication Date
Fri Dec 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Development of an ANN Model for RGB Color Classification using the Dataset Extracted from a Fabricated Colorimeter
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Codes of red, green, and blue data (RGB) extracted from a lab-fabricated colorimeter device were used to build a proposed classifier with the objective of classifying colors of objects based on defined categories of fundamental colors. Primary, secondary, and tertiary colors namely red, green, orange, yellow, pink, purple, blue, brown, grey, white, and black, were employed in machine learning (ML) by applying an artificial neural network (ANN) algorithm using Python. The classifier, which was based on the ANN algorithm, required a definition of the mentioned eleven colors in the form of RGB codes in order to acquire the capability of classification. The software's capacity to forecast the color of the code that belongs to an object under de

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