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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
Fri Oct 01 2010
Journal Name
Iraqi Journal Of Physics
Evaluation of polyurethane and polyurethane /polyvinyl chloride blend coatings on steel as corrosion protection using EIS technique
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This paper was aimed to evaluate the polyurethane (PU) and polyurethane/polyvinyl chloride (90 wt. % / 10 wt. %) as organic coating of carbon steel substrate against marine environment (3.5 wt.% NaCl aqueous solution) as a severe corrosion environment . The electrochemical impedance spectroscopy (EIS) and fitting impedance data by ZsimpWin 3.22 software were used to estimate the physical barrier of the samples for different exposure times. Different equivalent electrical circuits were proposed for the physical barrier at different immersion times to get appropriate fitting .Both PU and PU/PVC coatings showed excellent corrosion protection ability for steel .The PU/PVC coating showed better protection and stability than PU coating against

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Publication Date
Sat Sep 11 2010
Journal Name
Journal Of Al-nahrain University
ESTIMATION ACTIVITY OF LAP IN PATIENT S WITH TYPE 2 DIABETES BY USING LEUCINE AMIDE AS SUBSTRATE
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This study was performd on 50 serum specimens of patients with type 2 diabetes, in addition, 50 normal specimens were investigated as control group. The activity rate of LAP in patients (560.46 10.504) I.U/L and activity rate of LAP in healthy(10.58 4.39)I.U/L.The results of the study reveal that Leucine aminopeptidase (LAP) activity of type 2 diabetes patient s serum shows a high signifiacant increase (p < 0.001) compare to healthy subjects. Addition preparation leucine amide as substrate of LAP, identification melting point and spectra by FTIR. K

Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Comparative Study between Oral Hypoglycemic Drugs Repaglinide, Glibenclamide and Rosiglitazone on Some Biochemical Parameters in Type 2 Diabetic Patients
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Type 2 diabetes mellitus is often characterized by hyperglycemia as a result of increased insulin resistance in hepatic/peripheral tissues and pancreactic B-cell dysfunction. Approximately 92% of patients with type 2 diabetes mellitus demonstrate insulin resistance, however hyperglycemia is always a consequence of insulin deficiency. This study was done on 120 patients newly diagnosed diabetes type 2 characterized by dyslipidemia that is increased triglycerides and decreased HDL. Hypoglycemia and weight gain are common problem with oral sulfonyl urea drugs. In this work three different oral hypoglycemic drugs repaglinide and glibenclamide (insulin secretagogues) and rosiglitazone (insulin sensitizer) were used for treatment of patients w

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Publication Date
Tue Aug 03 2021
Journal Name
Key Engineering Materials
A Comparison Study between Asymmetrical Castellated Steel Beams Encased by Reactive Powder Concrete with Laced Reinforcement
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The main objectives of this study are to study the enhancement of the load-carrying capacity of Asymmetrical castellated beams with encasement the beams by Reactive Powder Concrete (RPC) and lacing reinforcement, the effect of the gap between top and bottom parts of Asymmetrical castellated steel beam at web post, and serviceability of the confined Asymmetrical castellated steel. This study presents two concentrated loads test results for four specimens Asymmetrical castellated beams section encasement by Reactive powder concrete (RPC) with laced reinforcement. The encasement of the Asymmetrical castellated steel beam consists of, flanges unstiffened element height was filled with RPC for each side and laced reinforced which are use

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Publication Date
Sat Apr 01 2023
Journal Name
Journal Of Language Studies
Syntactic Deviation in Abdul-Wahhab Al-Bayyati Poetry With Reference to English Syntax A Functional Study
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This research is an attempt to study aspects of syntactic deviation in AbdulWahhab Al-Bayyati with reference to English. It reviews this phenomenon from an extra-linguistic viewpoint. It adopts a functional approach depending on the stipulates of systemic Functional Grammar as developed by M.A.K. Halliday and others adopting this approach. Within related perspective, fairly’s taxonomy (1975) has been chosen to analyze the types of syntactic deviation because it has been found suitable and relevant to describe this phenomenon. The research hypothesizes that syntactic deviation is pervasive in Arabic poetry, in general and in Abdul-Wahhab Al-Bayyati Poetry in specific, and can be analyzed in the light of systemic Functional Grammar

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Publication Date
Sun Mar 15 2020
Journal Name
Al-academy
Digital Media and its Role in Marketing Artistic Products " A Field Study": احمد عبد الستار حسين
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This research addresses a problem manifested in a main question: what is the role of the digital media in marketing the artistic products? in order to determine the role played by the digital media in  the disclosure and promotion of  the artistic product, its price and places of distribution, as the basic elements of the marketing mixture. 

                This is a descriptive research in which the researcher used the survey method to check the opinions of a sample chosen according to the (proportion) method from the research community represented by instructors and students of the college of Fine Arts- University of Dayala. 

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Publication Date
Wed Mar 02 2022
Journal Name
Journal Of Educational And Psychological Researches
Knowledge and Attitudes toward Mental Health among People Attending PHCCs, Iraq, 2018; A cross-sectional study
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Mental disorders (MDs) are a common problem in Primary Health Care Centers (PHCCs). Many people with serious MDs are challenged by symptoms and disabilities that result from the disease and by stereotypes and prejudice due to misconceptions about mental illness. This study aims at evaluating the knowledge, and attitude toward mental health concepts and services and causes of the reluctance to seek those services among people attending PHCCs. A descriptive cross-sectional study was conducted. The random sampling technique was used to include (10) of Directorates of Health (DoHs) coverage north, middle, and south of Iraq. The study was executed in (50) selected PHCs, (5) PHCCs in each DoH involved randomly selected (30) people attending th

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Publication Date
Thu Dec 01 2016
Journal Name
Al.qadisiya Journal For The Sciences Of Physical Education
Comparing self-learning associated with the model and learning reverse fashioned way of partial way to learn Olympic lifts for beginners
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Abstract The purpose of this study, teach the art of performing Olympic lifts (snatch and, clean and jerk) using the two methods are instructional (self-learning associated with the model) and (reverse style of partial way). Identify the effectiveness of these methods in learning the art of performance and style of the best Olympic lifting in the learning and retention of novice for Olympic lifts. The research sample consisted of 16 lifters were selected purposively representing specialist center for the care of athletic talent to weightlifting for ages 14 years. The sample was divided into two experimental, Each group (8) eight weightlifters. The experimental group used the style of the first self-learning associated with the m

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The Interactive Role of Organizational Elegance between Organizational Anomaly and Planned Human Resource Behavior A survey of a sample of workers in the Ministry of Construction and Housing
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This study attempts to test the interactive role played by organizational agility in enhancing the effect of organizational anomie on the behavior of planned human resources. The study of organizational anomie has increased because of the moral and legal pressures facing the organization by the external environment within its framework. To adapt to all external developments faced by these organizations, the behavior of human resources planned reflects the ability of individuals to control their behavior in different situations and situations that face them in the work.

The problem of the research indicates that there is a clear lack of understanding of what is meant by the variables studied in the sample

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Publication Date
Fri Sep 15 2017
Journal Name
Journal Of Baghdad College Of Dentistry
In Vitro The Effect of Canals Instrumented With Three Rotary Ni-Ti Systems on The Dislocation Resistance of Guttafusion® Versus Single Cone Obturation Technique
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Background: Complete seal of the root canal system following its chemo-mechanical debridement plays a pivotal role for achieving successful endodontic treatment. This can be established by reducing the gaps between the core filling material and root canal wall. Aim: To assess and compare the dislocation resistance of root canals obturated with GuttaFusion® and TotalFill BC sealer versus single cone obturation technique and TotalFill BC sealer after instrumentation of the canals with WaveOne, ProTaper Next and ProTaper Universal system. Material and Method: Sixty extracted human permanent mandibular premolars were conducted in the current study. The teeth were decorated and left the root with 15mm length; the roots were divided randoml

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