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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 Oct 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
The Possibility of Applying Quality Management System ISO9001: 2008 in Station Project Al Rustumiya - A Case Study
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The research study of the possibility of the application of the quality management system under the international standard ISO ISO9001: 2008 in the station project Rustumiya wastewater treatment of the Department of SEWER BAGHDAD - Baghdad MOREALITY as the first step in the right direction towards the implementation of total quality management (TQM), and the research Find the gap between the international standard and the quality system used in the organization surveyed through the use of checklists to analyze the gap, the checklist have included (191) items distributed on five basic requirements, according to the appearance in the international standard, namely, (quality management system, management responsibility, resource man

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Publication Date
Sun Sep 01 2019
Journal Name
Dental Hypotheses
Possible Role of Statins on the Inflammatory Biomarkers in Patients With Periodontal Disease: A Cross-Sectional Study
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The aim of the present study was to demonstrate the possible role of statins on the inflammatory biomarkers in patients with periodontal disease (PD) This cross-sectional study involved 74 patients with PD and/or dyslipidemia divided into Group A: 34 patients with PD (nonstatins users); Group B: 40 patients with PD (statins users); and Group C: 30 healthy controls. Total cholesterol (TC), triglyceride (TG) and high-density lipoprotein, C-reactive protein (CRP), interleukin-6 (IL-6), tumor necrosis factor alpha (TNF-α), and malondialdehyde (MDA) were measured . Blood pressure prolife and indices of PD were evaluated in each group. Statistical analysis was conducted by using SPSS version 20.0.

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Publication Date
Mon Jan 01 2024
Journal Name
المجلة العراقية للعلوم السياسية
Climate changes and their impact on Iraqi women: a study into the causes and necessities of response
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              Climate change is a global environmental issue and a common concern for humanity, and it is an inevitable result of civilization development, especially after the industrial revolution All areas of life                                                             At the level of the Iraqi situation , Iraq faces several challenges posed by Climate change , Such as high temperature, lack of rain, water scarcity , land salinity , and the increase in the proportion of sand and dust storms and the resulting disasters, which impedes development and hinders efforts to reduce poverty , enhance livelihoods , and reduce conflict  to obtain natural resources.                            

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Publication Date
Wed Jan 10 2018
Journal Name
Al–bahith Al–a'alami
Work Stress Sources of the Communicator in Public Relations “A field study on Governmental Institutions in UAE”.
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This study addressed the work stress sources and level of the communicator in public relations in governmental institutions in the United Arab Emirates. The importance of this study is the lack of studies on work stress of the communicator in public relations. The study aimed to investigate the work stress source Physical, individual, groups, organizational and Professional source which effect on the performance of communicator in public relations. The researcher used the descriptive approach and questionnaire as an essential tool for collecting information. Some of the important results of the study are The communicator in public relations facing stress in work by 42% which affect on his performance by average level. The organizational

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Publication Date
Tue Jul 01 2008
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Analysis of Data Obtained From Chromosomal Studies Performed During the Period from 2000-2007 A Retrospective Study
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Background: Generally, genetic disorders are a leading cause of spontaneous abortion, neonatal death, increased morbidity and mortality in children and adults as well. They a significant health care and psychosocial burden for the patient, the family, the healthcare system and the community as a whole. Chromosomal abnormalities occur much more frequently than is generally appreciated. It is estimated that approximately 1 of 200 newborn infants had some form of chromosomal abnormality. The figure is much higher in fetuses that do not survive to term. It is estimated that in 50% of first trimester abortions, the fetus has a chromosomal abnormality. Aim of the study: This study aims to shed some light on the results of chromosomal studies per

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Publication Date
Sat Nov 09 2019
Journal Name
Acta Medica Iranica
The Prevalence of a Clinically Silent Nephrolithiasis in Baghdad Population: An Initial Ultrasound Screening Study From Iraq
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Abstract- Asymptomatic or clinically silent kidney stones are possibly serious because, in their expected passage, they may cause infection, obstruction and renal impairment. The purpose of this study was to determine the prevalence of silent kidney stones in a sample of Baghdad population and consider how this value could affect the justification for a screening system. To our best knowledge, this is the first study of its kind conducted in Iraq. We investigated 714 consecutive patients who sustained an abdominal ultrasound at our hospital with further kidney screening. All these patients did not have clinical signs and symptoms of nephrolithiasis. Age, sex, the indication for ultrasound, the size, side, and the number of the disco

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Publication Date
Fri Apr 25 2025
Journal Name
Saudi Endodontic Journal
Insights into periapical inflammatory lesions of the jaws over 30 years in Iraq: A cross-sectional study
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Publication Date
Thu Dec 01 2016
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A VEGETATIONAL STUDY OF THE LOVE CREEK NATURE CENTER BFRR1EN COUNTY, MICHIGAN HISTORICAL, PHYSICAL AND ECOLOGICAL FEATURES
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    The Love Creek Nature Center, one of the three nature centers located within the boundaries of Berrien County, is owned and operated by the county for public enjoyment and instruction of nature. The 44.5 ha study area, located seven km east of Berrien Springs, and two km southwest of Berrien Center, on Huckleberry Road, in T6S, R17W, sections 16, 17 (Lat. 41° 56' N; Long. 86° 18' W) is made up of deciduous woods and abandoned fields at various stages of succession. It is bounded on the east by the Berrien County Dog Pound and Huckleberry Road, to the north by cultivated Berrien County land and the Berrien General Hospital, to the west by the recently closed Berrien - Oronoko Township Landfill Dump; and to the south b

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Publication Date
Fri Jul 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
A study Some Technical Indicators Under Impact Tillage Depth and Disk harrow Angle of the Compound Machine
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Abstract<p>The research included studying the effect of different plowing depths (10,20and30) cm and three angles of the disc harrows (18,20and25) when they were combined in one compound machine consisting of a triple plow and disc harrows tied within one structure. Draft force, fuel consumption, practical productivity, and resistance to soil penetration. The results indicated that the plowing depth and disc angle had a significant effect on all studied parameters. The results showed that when the plowing depth increased and the disc angle increased, leads to increased pull force ratio, fuel consumption, resistance to soil penetration, and reduce the machine practical productivity.</p>
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Publication Date
Sun Jan 27 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Role of Inspection In Achieving Banking Compliance: An Applied Study In A Sample o Iraq Banks
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The Banking Supervision of the most important functions of the Central Bank of Iraq, which he intended to have a strong banking system and a sound and competitive, and exercised control over the banks by inspection bodies to ensure their compliance with the laws, regulations and orders and instructions and the safety of their financial positions.

The research was aimed to release the concept of banking inspection, compliance and problems and obstacles faced by the inspectors, and monitors compliance and down to make recommendations.

Has been reached on a set of theoretical and practical conclusions, including: -

1-confirmed the statistical analysis of the answers to the research sample the importance of the role o

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