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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
Sat Jan 01 2022
Journal Name
The International Journal Of Nonlinear Analysis And Applications
Developing Bulk Arrival Queuing Models with Constant Batch Policy Under Uncertainty Data Using (0-1) Variables
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This paper delves into some significant performance measures (PMs) of a bulk arrival queueing system with constant batch size b, according to arrival rates and service rates being fuzzy parameters. The bulk arrival queuing system deals with observation arrival into the queuing system as a constant group size before allowing individual customers entering to the service. This leads to obtaining a new tool with the aid of generating function methods. The corresponding traditional bulk queueing system model is more convenient under an uncertain environment. The α-cut approach is applied with the conventional Zadeh's extension principle (ZEP) to transform the triangular membership functions (Mem. Fs) fuzzy queues into a family of conventional b

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Publication Date
Fri Apr 30 2021
Journal Name
Egyptian Journal Of Chemistry
Indirect Spectrophotometric Determination of Mebendazole Using NBromosuccinimide as An Oxidant and Tartarazine Dye as Analytical Reagent
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A simple indirect spectrophotometric method for determination of mebendazol in pure and pharmaceutical formulation was presented in this study. UV-Visible spectrophotometry using the optimal conditions was developed for determination of mebendazole in pure drug and different preparation samples. The method is based on the oxidation of drug by nbromosuccinimide with hydrochloric acid and the left amount of oxidizing agent was determined by the reaction with tartarazine and the absorbance was measured at 428 nm. Calibration curves were linear in the range of 5 to 30 µg.mL-1 with molar absorptivity 8437.2 L.mol-1 .cm-1 . The limits of detection and quantification were determined and found to be 0.7770 µg.mL-1 and 2.3400 µg.mL-1 respec

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Publication Date
Sun Apr 25 2021
Journal Name
Egyptian Journal Of Chemistry
Indirect spectrophotometric determination of Mebendazole using n-bromosuccinimide as an oxidant and tartarazine dye as analytical reagent
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Publication Date
Sun Feb 22 2026
Journal Name
Journal Of Physical Education
Analytical Study of Goalkeeper Positioning Using MH System for Free Kick in Soccer
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Publication Date
Thu Jan 30 2020
Journal Name
Al-kindy College Medical Journal
Accuracy of Fine Needle Aspiration Biopsy (F.N.A.B) in Diagnosis of Breast Lump
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Background: Breast cancer is the first one among Iraqi females. Most of them present later for diagnosis. Early detection center in tertiary hospital practice uses FNAB for early diagnosis. Publications on accuracy of this detection are scarce.

Objective:  To test the accuracy of FNAB in breast lump diagnosis.

Methods: Diagnostic test accuracy study, on 204 women with breast lump, attending the oncology department in 2017.

Results: Fine-needle aspiration biopsy diagnosis of histologically malignant cases were, malignant in 89 (87.3%), suspicious of malignancy in 5 (4.9%), and benign in 4 (3.9%). Complete sensitivity was 87.3%, and specificity

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
A GENERAL VELOCITY PROFILE FOR A LAMINAR BOUNDARY LAYER OVER FLAT PLATE WITH ZERO INCIDENCE
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A general velocity profile for a laminar flow over a flat plate with zero incidence is obtained by employing a new boundary condition to the other available boundary conditions. The general velocity profile is mathematically simple and nearest to the exact solution. Also other related values, boundary layer thickness, displacement thickness, momentum thickness and coefficient of friction are nearest to the exact solution compared with other corresponding values for other researchers.

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Publication Date
Wed May 11 2022
Journal Name
Journal Of Economics And Administrative Sciences
Comparing Some Methods For A single Imputed A missing Observation In Estimating Nonparametric Regression Function
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In this paper, we will study non parametric model when the response variable have missing data (non response) in observations it under missing mechanisms MCAR, then we suggest Kernel-Based Non-Parametric Single-Imputation instead of missing value and compare it with Nearest Neighbor Imputation by using the simulation about some difference models and with difference cases as the sample size, variance and rate of missing data.      

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
A GENERAL VELOCITY PROFILE FOR A LAMINAR BOUNDARY LAYER OVER FLAT PLATE WITH ZERO INCIDENCE
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A general velocity profile for a laminar flow over a flat plate with zero incidence is obtained by employing a new boundary condition to the other available boundary conditions. The general velocity profile is mathematically simple and nearest to the exact solution. Also other related values, boundary layer thickness, displacement thickness, momentum thickness and coefficient of friction are nearest to the exact solution compared with other corresponding values for other researchers.

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Publication Date
Wed Aug 24 2022
Journal Name
European Journal Of Research Development And Sustainability
MONKEYPOX A NEW PANDEMIC DISEASE: IMPLICATIONS FOR CLINICAL PRACTICE AND PUBLIC HEALTH EDUCATION. A REVIEW
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Publication Date
Wed Jun 03 2015
Journal Name
Al-kindy College Medical Journal
Aneurysmal bone cyst of the lateral end of clavicle in a twelfth year old girl Case study
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Introduction: An aneurysmal bone cyst are enigmatic lesion of unknown cause and presentation and are difficult to distinguish from other lesions, it is a benign, but expansible tumor like lesion that generally occurs in the long bones. An aneurysmal bone cyst arising from the flat bone like clavicle is rare . Case presentation: We report a 12-year-old girl child with an aneurysmal bone cyst of the lateral third of left clavicle treated with enblock resection. The pathologic findings confirmed the diagnosis of aneurysmal bone cyst. The patient has been followed up for one year with no evidence of recurrence . Conclusion: En bloc resection can be curative and provide good results for this rare type of clavicle tumour.

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