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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
Tue Feb 01 2022
Journal Name
Methods And Objects Of Chemical Analysis
Spectrophotometric Analysis of Quaternary Drug Mixtures using Artificial Neural network model
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Novel artificial neural network (ANN) model was constructed for calibration of a multivariate model for simultaneously quantitative analysis of the quaternary mixture composed of carbamazepine, carvedilol, diazepam, and furosemide. An eighty-four mixing formula where prepared and analyzed spectrophotometrically. Each analyte was formulated in six samples at different concentrations thus twentyfour samples for the four analytes were tested. A neural network of 10 hidden neurons was capable to fit data 100%. The suggested model can be applied for the quantitative chemical analysis for the proposed quaternary mixture.

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
In Vitro Study of MefenamateStarch as Drug Delivery System
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Mefenamic acid was esterified with starchwith[1:1] Molar ratio, as drug substituted with natural polymer, to prolongthe period of hydrolysis of drug polymer with other advantages. The new prodrug starch was characterized by FT-IR and UV-Visible and 1H-NMR spectroscopies. The physical properties were studied and controlled drug release was studied in different pH values at 37oC. The stability of drug was carried out by measuring the absorbance of mefenamic starch which hydrolyzed in HCl solution of pH 1.1 (artificial gastric fluid) and phosphate buffer of pH 7.4 (simulating intestinal fluid SIF) at 37oC for several days. The thermal analysis such as DSC was studied.

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Application of the Holonic Manufacturing System using the Genetic Algorithm : Case Study in Lab 7 of the General Company for the Leather Industry
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The study aims to achieve several objectives, including follow-up scientific developments and transformations in the modern concepts of the Holistic Manufacturing System for the purpose of identifying the methods of switching to the entrances of artificial intelligence, and clarifying the mechanism of operation of the genetic algorithm under the Holonic Manufacturing System, to benefit from the advantages of systems and to achieve the maximum savings in time and cost of machines Using the Holistic Manufacturing System method and the Genetic algorithm, which allows for optimal maintenance time and minimizing the total cost, which in turn enables the workers of these machines to control the vacations in th

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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
The importance of drafting Arab accounting standards Comparative study in light of international accounting compliance and different environmental factors
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Importance of accounting standards belong to be the instructor and the advisor for accountant in performing his work . For each invironment a group of political, social, economical  and cultural factors which distinguish it about other environments . In  order to perform its aim in produsing accouting information helps in making decisions on different levels, accounting standards should established in a form that harmonized with the environment that apply in it . Establishing international accounting standards comes with the same direction and then it has put influential with standards some states that have influence on international accounting standards committee. So because of the big changes that happened in the inte

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Publication Date
Tue Feb 14 2023
Journal Name
Journal Of Educational And Psychological Researches
Comparative Study in Attitudes towards the Covid-19 Vaccine According to Locus of Control (Internal - External) of University Students
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Abstract

The current research aims to identify the attitudes towards the Covid-19 vaccine and the Locus of Control (internal, external) among university students, to identify the significance of the difference in attitudes towards the Covid-19 vaccine, the significance of the difference in the Locus of Control (internal, external) according to the gender variable (male, female), and to identify the significance of the difference in students’ attitudes towards Covid-19 vaccine according to the Locus of Control (internal, external). To achieve the objective of the research, the researcher developed two scales, a scale of (20) items to identify the attitudes toward a covid-19 vaccine, and a scale of the locus of c

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Publication Date
Tue Sep 15 2020
Journal Name
Journal Of Baghdad College Of Dentistry
The impact of various staining substances and immersion time on the stainability of bonded sapphire brackets with three kinds of light cure orthodontic adhesives (An in-vitro study)
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Background: The need of the patient for a more reasonable esthetic orthodontic intervention has risen nowadays. Thus, orthodontists make use of esthetic orthodontic materials like brackets, ligature elastics, and arch wires. The esthetic brackets come as different forms of materials, such as ceramic brackets, which have their stainability remaining as the most important consideration for the patients and the orthodontists. This study aimed to compare the staining effects of various staining materials, including black tea, cigarette smoke and Pepsi, as well as the time effect on the color stability of sapphire ceramic brackets bonded with three kinds of light cure orthodontic adhesives: Transbond, Resilience and Enlight. Materials and Met

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Publication Date
Sun Jun 30 2019
Journal Name
Journal Of The College Of Education For Women
Use The Wallpaper Three-Dimensional in Living Room in the House of Iraq (Future spaces)
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يرغب المرء أن يعيش في منزل يعبر عن اصالة تصميمه ذا اهداف جمالية كحاجته الى تحقيق الأهداف العملية. وعليه فمن الأهمية بمكان ان يشارك أصحابه مع المعنيين[1] بشؤون التصميم... وهنا ارتأت الباحثة ان تقوم بدراسة علمية حديثة حول ورق الجدران ثلاثي الابعاد وتوظيفة في غرفة المعيشة, وباسلوب عصري حديث يجمع بين جمالية التصميم والحداثة , إضافة الى تناول الإضاءة لما لها من دور في ابراز معالم وتفاصيل الأثاث

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Publication Date
Sun Jan 01 2023
Journal Name
Revista Iberoamericana De Psicología Del Ejercicio Y El Deporte
THE IMPACT OF ENGINEERING ANXIETY ON STUDENTS: A COMPREHENSIVE STUDY IN THE FIELDS OF SPORT, ECONOMICS, AND TEACHING METHODS
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Publication Date
Thu Nov 01 2018
Journal Name
Al-kindy College Medical Journal
The Efficacy and Safety Of Using Hydrochlorothiazide As Adjuvant Therapy In Pediatric Urinary Tract Infections
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Background: Acute urinary tract infection is a common bacterial infection causing illness in infants and children. At age of seven, 8% of girls and 2% of boys will have at least one episode. Although drinking water and using home remedies are known to help to flush away bacteria and keeps them from sticking to the bladder wall, researches to test the efficacy and safety of hydrochlorothiazide's diuretic effect as adjuvant to the antibiotics in pediatric age groups are lacking, and so this research was to address this subject.

Objectives: To assess the effectiveness   and  the safety of hydrochlorothiazide as adjuvant therapy to the antibiotics in treating acute urinary tract infect

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Publication Date
Mon May 01 2023
Journal Name
Chemical Engineering Research And Design
Treatment of petroleum refinery wastewater by electrofenton process using a low cost porous graphite air-diffusion cathode with a novel design
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