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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
Thu Jun 15 2023
Journal Name
Alustath Journal For Human And Social Sciences
The Effectiveness of a Cognitive-Behavioral Treatment Program to Reduce Nervous Fatigue for Mothers of Children with Cerebral Palsy
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Cognitive-behavioral therapy is one of the most important relatively recent; treatment programs that attempt to modify behavior and control psychological disorders by modifying the individual's thinking style and awareness of himself and his environment, and cognitive reconstruction by replacing negative thoughts with positive ones. The current study aimed to know the effectiveness of a cognitive behavioral treatment program in reducing nervous fatigue among mothers of children with cerebral palsy. The sample on which the nervous fatigue scale was applied consisted of (30) mothers whose son suffers from cerebral palsy, and the results indicated that (24) mothers suffer from nervous fatigue. This sample was divided

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Efficacy, safety and Cardiovascular Disease Risk Lowering Ability of ACE Inhibitors, B-Blockers and Combination Antihypertensive Drug Regimes in Iraq
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Hypertension is a major health problem throughout the world because of its high prevalence and its association with increased risk of cardiovascular diseases. It is defined as systolic blood pressure ≥ 140 mmHg and/or diastolic blood pressure ≥ 90 mmHg. The aim of this study was to compare the efficacy, safety and cardiovascular disease risk lowering ability, of three antihypertensive drug regimens.

A retrospective study was carried out on 66 hypertensive patients, divided in to three groups based on their antihypertensive drug regimens (ACE inhibitors, β-blockers treated and combination antihypertensive therapy, the combination therapy consist of two or more of the following antihypertensive drugs ACE inhibitor di

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Publication Date
Sat Jun 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Using Some Robust Methods For Handling the Problem of Multicollinearity
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The multiple linear regression model is an important regression model that has attracted many researchers in different fields including applied mathematics, business, medicine, and social sciences , Linear regression models involving a large number of independent variables are poorly performing due to large variation and lead to inaccurate conclusions , One of the most important problems in the regression analysis is the multicollinearity Problem, which is considered one of the most important problems that has become known to many researchers  , As well as their effects on the multiple linear regression model, In addition to multicollinearity, the problem of outliers in data is one of the difficulties in constructing the reg

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Publication Date
Tue Apr 03 2018
Journal Name
Journal Of Entomology And Zoology Studies
Histological effects of growth hormone (GH) and Insulin-like growth factor-1 (IGF-1) on heart, liner and gizzard in chickens
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In the present study, histological study was carried out on adult chickens to shed light on the effects of GH and IGF-1 on the heart, liver, and gizzard. The microscopic examination had shown that GH and IGF1 promote protein synthesis in the heart tissue. The herein work referred to the presence of a considerable amount of adipose tissue among the bundles of cardiac muscles, which is related to the metabolic process. The results also revealed that GH and IGF-1 promote both protein synthesis and Mitosis in the tissues of the liver and gizzard Moreover, the above hormones stimulate apoptosis, regeneration and secretory activity in gizzard secretory glands

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Publication Date
Thu Feb 07 2019
Journal Name
Journal Of The College Of Education For Women
The impact of a practical treatment program in enabling victims of bullying in a sample of 6th graders
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This study was aimed to explore the impact of a practical program on supporting and reducing
symptoms of school bulling victims in a sample of student in the sixth grade. The study sample consisted of (18)
students that have been chosen from two schools (Al-Abass and Alataa’) it was an intended sample, because
there were enough student with high scores in bulling victims diagnostics test, the sample was divided into two
groups: the control group of (9) student from (Alataa’) school, and the experimental group consisted of (9)
student from Alabass) school keeping in mind to keep the two groups equivalent in maintaining equal controls.
The researcher applied the practical program which is based on cognitive behavioral

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Publication Date
Mon Nov 24 2025
Journal Name
Journal Of Physical Education
Special Exercises Using A Proposed Training Apprentice And Its Effect On Some Biomechanical Indicators and Achieving 110m Hurdles For players Under 20 years old
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Publication Date
Wed Mar 30 2022
Journal Name
Iraqi Journal Of Science
Investigation of the Characteristics of CO (1-0) Line Integrated Emission Intensity in Extragalactic Spirals
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This paper aims to deal with the understanding of the properties of the molecular gas hydrogen in the extragalactic spirals sample. It is critical to make observations of CO (J = 1-0) line emission for spiral galaxies, particularly those with an energetic nucleus.  In the sample of spiral galaxies compiled, a carbon monoxide CO (1-0) emission line can be observed. This sample of galaxies' gas kinematics and star-forming should be analyzed statistically utilizing appropriate atomic gas HI, molecular gas H2, infrared (1μm-1000μm), visual (at λblue-optical=4400A0), and radio spectrum (at νradio=1.4 GHz and 5GHz) databases. STATISTICA is software that allows us to perform this statistical analysis. The presence of a high scale of s

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Publication Date
Tue Oct 11 2022
Journal Name
College Of Islamic Sciences
(639هـ) The speech act in the grammatical discourse, a study in the book "Guiding Al-Luma'" by Ibn Al-Khabbaz (639 AH)
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The study of the " Speech act " in grammatical codes reveals great efforts in the study of the elements of linguistic communication contained in their efforts, and is part of the study of the linguistics of heritage, and the research has been designed to identify the verbal act in the blog of Ibn al-Khabaz (guiding the shine) by studying its sections comprehensively; To the spirit of grammatical discourse as well as the combination of the concept of the semantic act already verbal according to Searle, and its response in the form of indirect verbal acts more than direct acts, as well as the pure formulas of the opinions of the violators in the speech of Ibn al-Khabaz other than the proven verbal formulas Approval and approval, the class

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Publication Date
Thu Jan 04 2024
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Extent to Which the Internal audit function contributes to improving administrative performance: A field study in the Baghdad Health Department / Rusafa
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Abstract:

                The internal audit is considered the safety valve for senior management in all institutions. It aims to protect property, and raise the efficiency and effectiveness of the administrative performance, by following up on compliance with laws and instructions and the application of regulations in a way that increases the administrative performance of the department. The internal audit is possible to determine Weaknesses or imbalances in the administrative performance. To achieve this goal, an analytical descriptive methodology was adopted. The Baghdad Health Department / Al-Rosana was considered as society for this s

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Publication Date
Mon Jun 01 2015
Journal Name
The European Physical Journal Applied Physics
A carbon nanotubes photoconductive detector for middle and far infrared regions based on porous silicon and a polyamide nylon polymer
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