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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 Aug 29 2024
Journal Name
European Journal Of Orthodontics
Poly-ether-ether-ketone (PEEK) versus dead-soft coaxial bonded retainers: a randomized clinical trial. Part 1. Stability, retainer failure, and participant satisfaction
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Abstract<sec> <title>Background

Poly-ether-ether-ketone (PEEK) was introduced in dentistry as an alternative to metal alloys.

Objective

To assess the effectiveness of PEEK-fixed retainers in preserving the stability of mandibular anterior and participant satisfaction as compared to the Dead-soft coaxial fixed retainer (DSC).

Trial design

A single-centre, two-arm parallel groups

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Publication Date
Sun Jun 03 2012
Journal Name
Baghdad Science Journal
Comparative study of creep and fatigue crack growth in Poly (Vinyl chloride) pipe
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The Rate theory of crack growth in PVC pipe has been studied for creep and fatigue crack propagation. Rate theory function parameters, (RTFP), were estimated theoretically from exponential function parameters, (EFP), to experimental data of crack velocity versus stress intensity factor ,(V-K) diagram, to creep crack propagation . Also (RTFP) were estimated theoretically from (EFP) to experimental data of (V-?K) diagram to fatigue crack propagation. Temperature effect with (RTFP) was discussed. Crack velocity function denoted with stress intensity factor and temperature degrees has been determined to fatigue and creep crack propagation theoretically and comparative results this function with experimental data of (V-K or ?K) diagram .

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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Investigation and Comparative Study Among Various Methods of Contraception Used in Erbil City
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The objective of this study was to investigate and compare among five different methods of contraception including combined oral contraceptive pills (COC), Depot medroxyprogesterone acetate (DMPA), copper Intrauterine contraceptive device (IUCD), vaginal spermicides and male condom used in Hawler City through estimate of their effect, relative failure rate, percentage of use, adherence and compliance and adverse effects of each contraceptive method. In order to reach to these aims, a retrospective study was conducted in Hawler City in Azadi Health Care Center over a period of 6 months from 22th November, 2010 to 15th May, 2011 during which data collection and subjects follow up for 3 months had been achieved. A conv

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Publication Date
Thu Jun 16 2022
Journal Name
Al-khwarizmi Engineering Journal
Comparative study of vibration analysis in rotary shafts between Rayleigh's and Dunkerley's methods
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The importance of vibrations in rotating rotors in engineering applications has been examined, as has the best approach to interpreting vibration data. The most extensively used analytical approaches for rotating shaft vibration analysis have been investigated. In this research, a detailed study was made of the Rayleigh and Dunkerley methods due to their importance in the special calculations to find the amplitude of vibrations in the rotation system. The multi-node method was used to calculate both Dunkerley's and Rayleigh's methods. An experimental platform was built to study the vibrations that occur in the rotating shafts, and the results were compared with theoretical calculations and with different distances of the bearings. It pro

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Publication Date
Tue Oct 23 2018
Journal Name
Journal Of Economics And Administrative Sciences
Comparative study of between P chart and Multinomial Fuzzy quality control chart ( FM).
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Quality is one of the important criteria to determine the success of product. So quality control is required for all stages of production to ensure a good final product with lowest possible losses. Control charts are the most important means used to monitor the quality and its accuracy is measured by quickly detecting unusual changes in the quality to maintain the product and reduce the costs and losses that may result from the defective items. There are different types of quality control charts and new types appeases involving the concept of fuzziness named multinomial fuzzy quality control chart (FM) , dividing the product to accepted and not may not be accurate therefore adding fuzziness concept to quality charts confirm and a

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Publication Date
Wed Jul 03 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Bioavailability of Bilastine Oral Self-nanoemulsion: Comparative Study with Commercial Formula in Rats
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Bilastine (BL) is a novel non-sedating second-generation antihistamine, and its bioavailability is about 60%. Objective: To compare the bioavailability of prepared oral self-nanoemulsions of BL (BL-SNE) with that of pure BL and marketed tablets. Methods: Four groups of Wistar rats were used in this study, each with six rats weighing between 200 and 250 g. They were treated orally using a a gavage tube. The groups were fed either with conventional tablets ("Alerbix®") after being ground and dispersed with deionized water (DIW), treated with BL-SNE or fed with pure BL powder suspension. The fourth group did not receive any medication. The concentration of BL in the rat’s plasma was measured using HPLC. We used Trandolapril as an an interna

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
A study of the safety and security conditions followed in the X-ray clinics in the Al-Amiriya-Baghdad
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Publication Date
Sat Jun 18 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Factors Impacting Hypertension Awareness among Hypertensive Population: A Quantitative Study in a Tertiary Care Hospital in Malaysia
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 There are obstacles to high levels of hypertension awareness that are embedded in gender, income and lifestyle habits which need to be addressed leading to high levels of undiagnosed and uncontrolled hypertension. This study aimed to explore the various factors which affect hypertension awareness among a hypertensive population in a tertiary care hospital.

 A quantitative study was conducted among hypertensive patients at a tertiary care hospital in Selangor, Malaysia. A validated and translated questionnaire was utilised as a data collection tool. Descriptive and inferential statistical analysis was done using SPSS version 25.

A thousand participants (female n=621, male n= 379) were recruited, and their

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Development of an Eco-Friendly Method for Iron Extraction and Determination in Pharmaceuticals Using Ciprofloxacin Drug as Chelating agent
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A method is developed for the determination of iron (III) in pharmaceutical preparations by coupling cloud point extraction (CPE) and UV-Vis spectrophotometry. The method is based on the reaction of Fe(III) with excess drug ciprofloxacin (CIPRO) in dilute H2SO4, forming a hydrophobic Fe(III)- CIPRO complex which can be extracted into a non-ionic surfactant Triton X-114, and iron ions are determined spectrophotometrically at absorption maximum of 437 nm. Several variables which impact on the extraction and determination of Fe (III) are optimized in order to maximize the extraction efficiency and improve the sensitivity of the method. The interferences study is also considered to check the accuracy of the procedure. The results hav

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Publication Date
Mon Apr 03 2023
Journal Name
Journal Of Educational And Psychological Researches
The Effectiveness of a Developed Unit in The Arabic Language Textbook for The Enhancement of 21st Century Skills
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Abstract

This research aims to develop a unit as part of a sixth-grade Arabic language textbook and measure its effectiveness in the development of twenty-first-century skills of female students. The author adopted the experimental approach with a quasi-experimental design of the pre-post single-group. A list of the major skills was derived from the framework for the 21st-century skills of the mother tongue that was developed by the Partnership for 21st-Century Skills and reviewed and adjusted by some specialists. According to their views, the unit was developed. The study targeted 15 sub-skills falling under three main skills. The results of the study showed the effectiveness of the developed unit in the develo

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