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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
Wed May 01 2024
Journal Name
Journal Of International Society Of Preventive And Community Dentistry
Effect of Incorporating Chitosan to Resin Modified Glass Ionomer Cement on Shear Bond Strength to Dentin (An In vitro Comparative Study)
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A<sc>bstract</sc> <sec> <title>Aim:

Resin-modified glass ionomer cement tends to shrink due to polymerization of the resin component. Additionally, they are more prone to syneresis and imbibition during the setting process. This in vitro study evaluates the impact of chitosan, a biopolymer that is, both biomaterial and biocompatible, on the strength of dentin bonding and compares it with ACTIVA Bio-ACTIVE Restorative. The present study was aimed to assess the impact of including chitosan into Fuji II on the shear bond strength between. the restoration material and tooth dentin,

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Publication Date
Wed Dec 30 2020
Journal Name
Al-kindy College Medical Journal
Comparative Study between Nasal Endoscopic Findings and Nose and Paranasal Sinus Computerized Tomography in diagnosis of Nose and Paranasal Sinuses Diseases
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Background: Nasal obstruction is common in otorhinolaryngology outpatient visitors. The diagnosis of such compliant is by history, clinical examination and diagnostic procedures. Nasal endoscopy and computerized tomography scan are common diagnostic investigations. Nasal obstruction is either anterior or posterior (nasal septal deviations, hypertrophied turbinate pathological cyst, polyps, mass etc), or postnasal obstruction (hypertrophied turbinate, adenoid hypertrophy, nasopharyngeal cyst or nasopharyngeal tumors).

Aim of study: Prospective study to compare endoscopic finding and computerized tomography of nose, paranasal sinuses and postnasal space as diagnostic methods for nasal obstruction and other nose, p

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Publication Date
Mon Jan 01 2024
Journal Name
Russian Electronic Journal Of Radiology
COHORT COMPARATIVE STUDY OF COVID-19 VACCINATED AND NON-VACCINATED PATIENTS DEPENDING ON CT CHEST FINDINGS BETWEEN IRAQI AND JORDANIAN POPULATION
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Publication Date
Sat Feb 22 2025
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
In vivo Brain Pharmacokinetics of Dolutegravir Sodium-Loaded Nanostructured Lipid Carrier in situ Gel: Comparative Study with an Intravenous Drug Solution
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Background: Dolutegravir sodium (DTG), used to treat HIV, faces challenges in delivering effective therapeutic concentrations to the brain due to the blood-brain barrier (BBB). Nanostructured lipid carriers (NLCs) combined with in situ gels present a promising strategy for enhancing brain drug delivery via the intranasal route. Objective: To compare brain pharmacokinetics of DTGs delivered via NLC-loaded in situ gel intranasal administration with the conventional intravenous (IV) drug solution. Methods: 80 Wistar rats, which were divided into three groups: two groups consisting of 39 animals each and a control group with 2 animals. Rats were administered with a dose of 1.0 mg/kg of DTGs IV, and DTGs NLC-loaded in situ gel were admin

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Publication Date
Wed Nov 27 2024
Journal Name
Frontiers In Education
The impact of using artificial intelligence techniques in improving the quality of educational services/case study at the University of Baghdad
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The utilization of artificial intelligence techniques has garnered significant interest in recent research due to their pivotal role in enhancing the quality of educational offerings. This study investigated the impact of employing artificial intelligence techniques on improving the quality of educational services, as perceived by students enrolled in the College of Pharmacy at the University of Baghdad. The study sample comprised 379 male and female students. A descriptive-analytical approach was used, with a questionnaire as the primary tool for data collection. The findings indicated that the application of artificial intelligence methods was highly effective, and the educational services provided to students were of exceptional quality.

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Publication Date
Wed Nov 27 2024
Journal Name
Frontiers In Education
The impact of using artificial intelligence techniques in improving the quality of educational services/case study at the University of Baghdad
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The utilization of artificial intelligence techniques has garnered significant interest in recent research due to their pivotal role in enhancing the quality of educational offerings. This study investigated the impact of employing artificial intelligence techniques on improving the quality of educational services, as perceived by students enrolled in the College of Pharmacy at the University of Baghdad. The study sample comprised 379 male and female students. A descriptive-analytical approach was used, with a questionnaire as the primary tool for data collection. The findings indicated that the application of artificial intelligence methods was highly effective, and the educational services provided to students were of exceptional

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Publication Date
Sun Mar 03 2013
Journal Name
Baghdad Science Journal
Study the effects of bromothymol blue material on the optical properties for polystyrene (PS).
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Films of pure polystyrene (ps) and doped by bromothymol blue material with percentages(4%) prepared by using casting technique in room temperature , the absorption and transmission spectra has been recorded in the wavelength rang (200-900)nm and calculated refractive index , reflectivity, real and imaginary parts of dielectric constant and extinction coefficient . this study has been done by recording the absorption and transmission spectra by using spectrophotometer .

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
Study of Television Advertising and its Impact on Consumer Behavior in a Sample of Children Aged 9-12 Years
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The aim of this study was to study TV advertising and consumer behavior in children and to meet the needs of children. The study included 100 children from Baghdad who were randomly selected from different regions ranging in age from 9-12 years of both males and females. The current research was based on the interview and the completion of special forms prepared for this purpose. This age group was selected for the rare studies conducted on television advertising and limited to different sectors. Data on age and sex were documented, as the results of this study proved The afternoon period was the preferred period for watching the TV show in males, where it was 22%, while the morning period was the female favorite, and it was 23%. The ind

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Publication Date
Mon Nov 01 2021
Journal Name
International Journal Of Hydrogen Energy
Experimental study on combustion stability and performance of hydrogen-enriched compressed natural gas of a free-piston linear generator
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Publication Date
Tue Oct 09 2018
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
DESCRIPTIVE OSTEOLOGY STUDY OF ALBURNUS AMIRKABIRI (CYPRINIFORMES: CYPRINIDAE), A NEWLY DESCRIBED SPECIES FROM NAMAK LAKE BASIN, CENTRAL OF IRAN
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    This study was conducted to provide a detailed description of the osteology features of Alburnus amirkabiri from the Qareh Chai river, markazi province, Iran. For this purpose, eight specimens of A. amirkabiri were collected from the Qareh Chai River by electrofishing and fixed in 4% buffered formalin after anesthesia. The specimens were cleared and stained for osteological examination and its detailed osteological characterizations and differences with available osteological data of other members of the genus Alburnus were provided.

 

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