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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
Sat Feb 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Study the reality of vocational education in the province of Basra Applied statistical study for the period 2004/2005 – 2010/2011
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         Vocational education is the basis of contemporary educational movement that aims at satisfying human needs. Societies can develop their human resources via setting programs for the working class as an aspect of the comprehensive national development. Vocational education is the main source of technical cadres the Iraqi labor market requires of the vocational preparatory schools to provide after three years of schooling.

        The vocational schools of the governorate of Basra have a number of problems that lead to the lack of proficiency of their graduates. This study is an attempt to identify these problems or obstacles

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Publication Date
Mon Jun 01 2015
Journal Name
Journal Of Economics And Administrative Sciences
The phenomenon of negative behavior has studied as a social and psychological phenomenon that effect on the performance and life of workers inside and outside the organization. The adoption of this phenomenon is studied in terms of the role of the interna
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The phenomenon of negative behavior has studied as a social and psychological phenomenon that effect on the performance and life of workers inside and outside the organization. The adoption of this phenomenon is studied in terms of the role of the internal environment of the organization in addressing this behavior, being the variables belong to the field of organizational behavior to see the results of those variables on the Iraqi organizations, since the specificities of it differ from the rest of the Arab and foreign environments. Therefore, this study focused on testing the relationship of the internal environment of the organization and its role in addressing the negative behavior of the workers.

thi

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Publication Date
Mon Jun 30 2025
Journal Name
Babcock University Medical Journal
Microbial Diversity and Antibiotic Resistance Patterns in Burn and Wound Infections: A Study from the Al-Kindy Teaching Hospital, Iraq
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Objective: Comprehending microbial diversity and antibiotic resistance patterns is essential for efficient treatment protocols. This study sought to determine the incidence of bacterial and fungal pathogens responsible for burn and wound infections and their antibiotic susceptibility profiles. Methods: This cross-sectional study involved 140 patients with burn or wound infections. Sterile swabs and pus aspiration were employed to collect samples, which were subsequently processed using standard microbiological procedures. Antibiotic resistance was determined using the Kirby-Bauer disc diffusion method, following Clinical and Laboratory Standards Institute (CLSI) guidelines. Data was analysed using IBM SPSS version 25.0, and the Chi-

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Publication Date
Tue Sep 28 2021
Journal Name
Journal Of The College Of Education For Women
Classism Hate Speech in Katherine Mansfield's Short Story ‘The Doll’s House’: A Pragmatic Study: ايمان نوري جاسم , مصلح شويش احمد
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Hate speech (henceforth HS) has recently spread and become an important issue. This type of speech in children's writings has a particular formulation and specific objectives that the authors intend to convey. Thus, the study aims at examining qualitatively and quantitatively the classism HS and its pragmatic functions via identifying the speech acts used to express  classism HS, the implicature instigated as well as impoliteness. Since pragmatics is the study of language in context, which is greatly related to the situations and speaker’s intention, this study depends on pragmatic theoriespeech acts, impoliteness and conversational implicature) to analyze the data which are taken from Katherine Mansfield's short story (The D

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Publication Date
Tue Jun 03 2025
Journal Name
Journal Of Biotechnology Research Center
The Link between NAFLD and Colorectal Cancer: Insights from Liver Function Enzymes and Serum Biomarkers in a Case-Control Study
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Background: Colorectal cancer (CRC) is a major killer, and nonalcoholic fatty liver disease (NAFLD) affects almost one-quarter of the global population. The aim of the study is to Investigate the correlation between nonalcoholic fatty liver disease (NAFLD) and an increased risk of colorectal cancer (CRC), as well as the relationship between liver function enzymes and specific serum biomarkers in CRC patients with NAFLD. Methods: A case-control study involving 60 participants was conducted from February to August 2022. The patients with colon cancer were examined at Baghdad Medical City's Al-Amal Hospital for Radiation and Nuclear Medicine and Oncology Teaching Hospital, and blood samples were taken. Thirty patients with NAFLD who ha

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Publication Date
Sat Jan 01 2022
Journal Name
Communications In Mathematical Biology And Neuroscience
The dynamics of the SEIR epidemic model under the influence of delay
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Publication Date
Thu Oct 31 2019
Journal Name
Al-kindy College Medical Journal
Stethoscope as potential occupational hazards for intra hospital carries of pathogenic microorganisms
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Background: The stethoscope is a tool that doctors use daily in the examination of patients and  it  can take part in the transmission of health care-associated infections. In a single day it may come in direct contact with multiple patients and the intra hospital environment  may be contaminated by various type of bacteria and possibly transmit to others.

Objective:- The study was to know the attitude and knowledge about   the stethoscope hygiene behavior among physicians  and to determine the types of  bacterial agents that can contaminate stethoscopes.

Type of the study: The study was a cross-sectional study

Metho

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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
Application of Sulfur-2,4-dinitrophenylhydrazine as Modifier for Producing an Advantageous Concrete
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In this investigative endeavor, a novel concrete variety incorporating sulfur-2,4-dinitrophenylhydrazine modification was developed, and its diverse attributes were explored. This innovative concrete was produced using sulfur-2,4-dinitrophenylhydrazine modification and an array of components. The newly created sulfur-2,4-dinitrophenylhydrazine modifier was synthesized. The surface texture resulting from this modifier was examined using SEM and EDS techniques. The component ratios within concrete, chemical and physical traits derived from the sulfur-2,4-dinitrophenylhydrazine modifier, chemical and corrosion resistance of concrete, concrete stability against water absorption, concrete resilience against freezing, physical and mechanical p

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Publication Date
Thu Mar 14 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Impact of MDR-1 Gene Polymorphism (rs1128503) on Response to Imatinib or Nilotinib in Iraqi Patients with Chronic Myeloid Leukemia: An Observational Study
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Background: There is a significant molecular response to imatinib given at standard doses in individuals with chronic myeloid leukemia (CML) whose ABCB1 polymorphisms are present. Objective: To investigate the impact of the polymorphism in the ABCB1 gene rs1128503 on the effectiveness of nilotinib or imatinib therapy. Methods: From May 2022 until the end of January 2023, the current study was carried out in a single research institution, the National Center of Hematology, Baghdad Teaching Hospital at Medical City, Iraq. 76 people with chronic phase myeloid leukemia (CML-CP), who had previously received a diagnosis using the European Leukemia Net (ELN) criteria, enrolled in the trial. The PCR product was delivered to Macrogen Corpora

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Publication Date
Mon Apr 01 2019
Journal Name
Journal Of Educational And Psychological Researches
The Effectiveness Of A Proposed Program For Developing The Creative Abilities Of The Students At The University Of Tabuk And Its Effect On The Creative Output Of The Neom Project.
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The aim of this study was to measure the effectiveness of a proposed program to develop the creative abilities of the students of Tabuk University and its impact on the creative output of the NEOM project. The sample of the study consisted of (50) university students divided into two groups: an experimental group of 25 students who receive the proposed training program, and control group of (25) students.

 To achieve these objectives, the researcher designed and developed tools to collect the required data, which were verified their validity and reliability.

The descriptive statistics of mean, standard deviations, correlation coefficient, T test for the associated sample were used in the analysis of the results of th

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