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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 Dec 09 2022
Journal Name
Molecules
Palm Raceme as a Promising Biomass Precursor for Activated Carbon to Promote Lipase Activity with the Aid of Eutectic Solvents
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This study concerns the role of activated carbon (AC) from palm raceme as a support material for the enhancement of lipase-catalyzed reactions in an aqueous solution, with deep eutectic solvent (DES) as a co-solvent. The effects of carbonization temperature, impregnation ratio, and carbonization time on lipase activity were studied. The activities of Amano lipase from Burkholderia cepacia (AML) and lipase from the porcine pancreas (PPL) were used to investigate the optimum conditions for AC preparation. The results showed that AC has more interaction with PPL and effectively provides greater enzymatic activity compared with AML. The optimum treatment conditions of AC samples that yield the highest enzymatic activity were 0.5 (NaOH (

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Publication Date
Tue Aug 01 2017
Journal Name
International Journal Of Innovative Research In Science, Engineering And Technology
Nasal Prosthesis Fabrication using Rapid Prototyping and 3D Printing (A Case Study)
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Abstract: Facial defects resulting from neoplasms, congenital, acquired malformations or trauma can be restored with facial prosthesis using different materials and retention methods to achieve life-like look and function. A nasal prosthesis can re-establish aesthetic form and anatomic contours for mid-facial defects, often more effectively than by surgical reconstruction as the nose is relatively immobile structure. For successful results, lot of factors such as harmony, texture, color matching and blending of tissue interface with the prosthesis are important. The aim of this study is to describe the non-surgical rehabilitation with nasal prosthesis for an Iraqi patient who received rhinectomy as a result of squamous cell carcinoma of the

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Publication Date
Sat Oct 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Suggestive Framework for Applying Performance and Programs Budget in Iraqi Government Units Environment
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This research  aims to reform the Iraqi public budget through going into the challenges the budget faces in applying item-line budget in its preparation, implementation and control; which encourage extravagance and waste instead of rationalizing expenditures. This  is shown in the data analysis of Federal public budget laws in Iraq for the years from 2005 till 2013; there was a continuous increase in the aggregate public expenditures in the public budget for the years previously mentioned, as the public expenditures growth has reached into the percent 284.71% in 2013. In addition the public budget for these years (2005-2013) is being prepared with planned deficit without confirming that

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Publication Date
Thu Mar 11 2021
Journal Name
Annals Of Tropical Medicine & Public Health
Morphological and Molecular Study of Biofilm Formation by Enterobacter cloacae
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Publication Date
Fri Jan 01 2021
Journal Name
Annals Of Tropical Medicine And Public Health
Morphological and Molecular Study of Biofilm Formation by Enterobacter cloacae
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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Engineering
Speed Controller of Three Phase Induction Motor Using Sliding Mode Controller
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In this paper, an adaptive integral Sliding Mode Control (SMC) is employed to control the speed of Three-Phase Induction Motor. The strategy used is the field oriented control as ac drive system. The SMC is used to estimate the frequency that required to generates three phase voltage of Space Vector Pulse Width Modulation (SVPWM) invertor . When the SMC is used with current controller, the quadratic component of stator current is estimated by the controller. Instead of using current controller, this paper proposed estimating the frequency of stator voltage since that the slip speed is function of the quadratic current . The simulation results of using the SMC showed that a good dynamic response can be obtained under load

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Publication Date
Thu Sep 06 2018
Journal Name
Al-khwarizmi Engineering Journal
Bone Defect Animal Model for Hybrid Polymer Matrix Nano Composite as Bone Substitute Biomaterials
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Addition of bioactive materials such as Titanium oxide (TiO2), and incorporation of bio inert ceramic such as alumina (Al2O3), into polyetheretherketone (PEEK) has been adopted as an effective approach to improve bone-implant interfaces. In this paper, hot pressing technique has been adopted as a production method. This technique gave a homogenous distribution of the additive materials in the proposed composite biomaterial. Different compositions and compounding temperatures have been applied to all samples. Mechanical properties and animal model have been studied in all different production conditions. The results of these new TiO2/Al2O3/PEEK biocomposites with different

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Publication Date
Sat Jun 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Microneedles as A Magical Technology to facilitate Transdermal Drug Delivery: A Review Article
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Skin drug administration is the method used to provide drugs for local or systemic therapy, which is recognized for clinical usage. It is the third-largest method of medication delivery, after only intravenous administration and oral administration. Using a transdermal delivery method makes the administration easy, and blood concentration and adverse effects can be reduced. A microneedle is a micron-sized needle with a short height of no more than 500 micrometers and a width of no more than 50 micrometers. The needle comes into contact with the epidermal layer of the skin before it gets to the dermal layer, where there is no discomfort. Several materials, such as metals, inorganic, and polymer materials, are used to create microneed

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Publication Date
Wed Mar 30 2016
Journal Name
College Of Islamic Sciences
The provisions of taking the mother's fare breastfeeding comparative jurisprudential study
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This study aimed to clarify the provisions of taking the mother for breastfeeding in Islamic jurisprudence, a comparative study between doctrines of jurisprudence. The ruling on forcing the mother to breastfeed, and the ruling on taking the mother for breastfeeding while she is in the infallibility of her husband, as well as in several reactionary divorces, and the ruling on breastfeeding in several divorced divorces. On breastfeeding in infallibility Face, as well as a several divorce reactionary, and worth the fare which is in several final divorces, and after the end of the marital relationship, has been proposed a number of recommendations, including it, is recommended to teach the provisions of the mother taking the taxi on breastfe

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Production of fibrinolytic protease from various fungal isolates and species 2.Determination of optimum conditions for enzyme production from Pleurotus ostreatus
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The optimum conditions for production of fibrinolytic protease from an edible mushroom Pleurotus ostreatus grown on the solid medium , Sus medium, composed of Sus wastes (produced from extracted medicinal plant Glycyrrhiza glabra) were determined. Addition of 5% of Soya bean seeds meal in Sus medium recorded a maximum fibrinolytic protease activity resulting in 7.7 units / ml. The optimum moisture content of Sus medium supplemented with 5% Soya bean seeds meal was 60% resulting in 7.2 units / ml.Pleurotus ostreatus produced a maximum fibrinolytic protease activity when the spawn rate,pH of medium and incubation temperature were 2,6 and 30°C, respectively. The maximum fibrinolytic protease activity was 7.6 units / ml when incubat

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