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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 Jun 11 2019
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preparation and Characterization of Etodolac as a Topical Nanosponges Hydrogel
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Nanosponges (NS) of etodolac(ETO) was prepared using the emulsion solvent diffusion method ; the effects of drug: polymer ratio, the effect of level concentration of internal phase and stirring time and other variables that effect on the physical characteristics of NS were investigated and characterized, The selected formula was lyophilized then incorporated into hydrogel ; which also evaluated .The results show that the formulation that contain Drug: PVA:EC in ratio 1:3:2 is the best with smallest particle size 40.2±0.098 with polydispersibility0.005 and in vitro release 97.6±0.11%, , ETO NS Carbopol hydrogel produced a significant(p<0.05) improvement of the in vitro release than pure ETO hydrogel.

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Publication Date
Fri Jan 01 2016
Journal Name
Animal Nutrition And Feed Technology
Insect Meal as a Source of Protein in Animal Diet
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Publication Date
Tue Apr 26 2022
Journal Name
Journal Of Contemporary Medical Sciences
Doxorubicin Immobilization on chitosan-modified silver Nanoparticles as a drug delivery method for effective anticancer treatment
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Objective: The goal of this research is to load Doxorubicin (DOX) on silver nanoparticles coupled with folic acid and test their anticancer properties against breast cancer. Methods: Chitosan-Capped silver nanoparticles (CS-AgNPs) were manufactured and loaded with folic acid as well as an anticancer drug, Doxorubicin, to form CS-AgNPs-DOX-FA conjugate. AFM, FTIR, and SEM techniques were used to characterize the samples. The produced multifunctional nano-formulation served as an intrinsic drug delivery system, allowing for effective loading and targeting of chemotherapeutics on the Breast cancer (AMJ 13) cell line. Flowcytometry was used to assess therapy efficacy by measuring apoptotic induction.  Results: DOX and CS-Ag

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Publication Date
Wed Jan 01 2014
Journal Name
Journal Of The College Of Languages (jcl)
Lecture comparative dans la poésie de Prévert et d’al-Sayyab Towards a Comparative Reading in Prévert and Al-Sayyab’s Poetry
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Comparative literature is one of the important research topics in finding new relations and results that other types of studies do not allow.

The present research is a comparative study between two contemporary poets : Al-Sayyab and Prévert. The reason for accomplishing this research is Al-Sayyab’s reading for the western literature. Moreover, the study sheds a light on translational criticism.

It tackles the lives of the two writers and their points of similarities and differences. Prévert and Al-Sayyab’s are two modern poets. The first employed his daily routines to express reality, specially the events of the two world wars. The second’s pain, on the other hand, was the starting point to express others’ suffe

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
The Effective M3Y Residual Interaction In 41Ca As a Nuclear Diffraction Grating of Electrons
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The total and individual multipole moments of  magnetic electron scattering form factors in 41Ca  have been investigated using a widely successful model which is the nuclear shell model configurations keeping in mind of 1f7/2 subshell as an L-S shell and Millinar, Baymann, Zamick as L-S shell (F7MBZ) to give the model space  wave vector. Also, harmonic oscillator wave functions have been used as wave function of a single particle in 1f7/2  shell. Nucleus 40Ca as core closed and Core polarization effects have been used as a corrective with first order correction concept to basic computation of L-S shell and the excitement energy has been implemented with 2ћω. The

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Publication Date
Sun Apr 28 2024
Journal Name
International Journal Of Sustainable Development And Planning
The Role of Environmental Auditing in Achieving Sustainable Development: Management Systems as a Mediator
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The present study tackles the complex issue of the urgent need for Environmental Auditing (EA) in Iraq in the absence of laws that support environmental management and in the light of the high rates of cancerous diseases in Iraq, which coincided significantly with the increase in oil production, according to the numbers indicated in the Iraqi Ministry of Health. The study aimed to investigate the mediating role of Management Systems (MS) related to the role of EA supporting sustainability reports concerning the reduction of the negative effects of gas emissions from oil companies. We adopted the descriptive approach which relies on studying relationships through a questionnaire that was distributed to a group of workers at Doura Refinery in

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Publication Date
Wed Apr 03 2024
Journal Name
International Journal Of Economics And Finance Studies
THE IMPACT OF ARTIFICIAL INTELLIGENCE ON ACCOUNTING PERFORMANCE: SUSTAINABLE DEVELOPMENT AS A MEDIATING VARIABLE
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The UN plans to achieve several development objectives by 2030. These objectives address global warming, a major issue. This method aims to improve sustainable accounting performance (AP). In this circumstance, AI is being applied in various fields, notably in economic, social, and environmental (ESE) domains. This research investigates how sustainable development (SD) influences AI methodologies and AP improvement. The research examined a sample of Iraqi banks listed on the Iraq Stock Exchange from 2014 to 2022. AI was measured by ATM and POS prevalence. A three-dimensional approach examined economic, social, and environmental (ESE) sustainability. Meanwhile, the performance of sustainable accounting was measured through the return on asse

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Publication Date
Mon Aug 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Building a mathematical model of the transportation problem under the dynamics of demand restrictions with practical application
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Abstract\

In this research we built a mathematical model of the transportation problem  for data of General Company for Grain Under the environment of variable demand ,and situations of incapableness to determining the supply required quantities as a result of economic and commercial reasons, also restrict flow of grain amounts was specified to a known level by the decision makers to ensure that the stock of reserves for emergency situations that face the company from decrease, or non-arrival of the amount of grain to silos , also it took the capabilities of the tanker into consideration and the grain have been restricted to avoid shortages and lack of processing capability, Function has been adopted

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of Engineering
Studying the Microstructure of Al-Ti Alloy Prepared by Powder Metallurgy using Three Different Percentages of Ti
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The effect of different Ti additions on the microstructure of Al-Ti alloy prepared by powder metallurgy was investigated. A certain amount of Ti (10wt%, 15wt%, and 20wt%) were added to aluminium and the tests like microhardness, density, scanning electron microscope (SEM), optical microscope (OM) and X-Ray Diffraction (XRD) were conducted to determine the influence of different Ti additives on the Al-Ti alloy properties and microstructure. The results show that the grains of α-Al changed from large grains to roughly spherical and then to small rounded grains with increasing Ti content, the micro-hardness of the alloy increases with increasing Ti, and XRD results confirm the formation of TiAl3 intermetallic co

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Publication Date
Sun Mar 01 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Impact assessment of strategic goods on government grants and as a result of activity: An analytical study at the General Company of grain trading
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  In Iraq,  government contributions to the public companies have become a very important aspect which contributes to the survival and sustainability of these institutions as it consider  one of the main sources of funding, if not it consider the basis of funding.

  According to  the vital roles assigned to these institutions to follow up, which usually  include important activities in the national economy, the research focused on studying the field reality of the method used in evaluating the stock of total production and purchases of goods for the purpose of selling the strategic commodities of the General Company for Grain Trade.  As a result, the aim of this study came to came to highlight&n

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