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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
Mon Feb 29 2016
Journal Name
Current Research In Nanotechnology
CuInSe2 (CIS) as A light Absorption Layer of Photovoltaic Solar-Cells
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Arrested precipitation methode used to synthesize CuInSe2 (CIS) nanocrystals were added to a hot solvent with organic capping ligands to control nanocrystal formation and growth. CIS thin films deposited onto Soda-Lima Glass (SLG) substrate by spray-coat, then selenized in Ar-atmosphere to form CIS thin films. PVs were made with power conversion efficiencies of 0.631% as-deposited and 0.846% after selenization, for Mo coated, under AM 1.5 illuminations. (XRD) and (EDX) it is evident that CIS have chalcopyrite structure as the major phase with a preferred orientation along (112) direction and Cu:In:Se nanocrystals is nearly 1:1:2 atomic ratio.

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Publication Date
Fri Mar 31 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Formulation and Clinical Evaluation of Orphenadrine citrate as a Plain Tablet
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Orphenadrine is an anticholinergic ,antimuscarinic , centrally acting skeletal muscle relaxant .It presents in the form of citrate and HCl salts which are used in treatment of the symptoms of mild Parkinson's disease and also it is used as adjuvant with other drugs in the therapy .

      Many trials were made to formulate Orphenadrine citrate as a plain tablet using wet granulation or direct compression technique in order to get a satisfactory formula through studying the effect of various factors such as binders , diluents and disintegrants types .

    The best formula was obtained by using Poly Vinyl Pyrolidine (PVP) as a binder also the results indicated that starch and mannitol

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Publication Date
Sun Mar 26 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Formulation and Evaluation of Nystatin Microparticles as a Sustained Release System
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Nystatin is the drug of choice for treatment of cutaneous fungal infections with main disadvantage that is the need for multiple applications to achieve complete eradication which may reduce patient compliance. Microparticles offer a solution for such issue as they are one of sustained release preparations that achieve slow release of drug over an extended period of time. The objectives of this study were to fabricate nystatin-loaded chitosan microparticles with the ultimate goal of prolonging drug release and to analyze the influence of polymer concentration on various properties of microparticles. Microparticles were prepared by chemical cross-linking method using glutaraldehyde as cross-linking agent. Five formulas, namely N1C1, N1C2,

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Publication Date
Wed Dec 30 2015
Journal Name
College Of Islamic Sciences
Medical evidence in matters of proof between Sharia and law: A model
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Praise be to God, prayer, and peace be upon the Messenger of Allah and his God and his companions. The field of the judiciary to prove or invalidate some cases in the field of proof of descent and attachment to the plaintiff or exile, and other legal and judicial issues, especially in this era where the spread of previously unknown evidence, such as DNA, which was discovered in 1953, and the genetic fingerprint discovered 1984, blood analysis and a Saliva, sweat, poetry, etc. in the field of forensic evidence, in forensic medicine or medical expertise, it can be used to identify the killer, or verify his identity, using all the evidence in the scene, such as a point of blood or sweat, and the like So, as well as to prove the lineage is u

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Publication Date
Wed Sep 01 2021
Journal Name
Applications And Applied Mathematics: An International Journal (aam)
Stability and Bifurcation of a Cholera Epidemic Model with Saturated Recovery Rate
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In this paper, a Cholera epidemic model is proposed and studied analytically as well as numerically. It is assumed that the disease is transmitted by contact with Vibrio cholerae and infected person according to dose-response function. However, the saturated treatment function is used to describe the recovery process. Moreover, the vaccine against the disease is assumed to be utterly ineffective. The existence, uniqueness and boundedness of the solution of the proposed model are discussed. All possible equilibrium points and the basic reproduction number are determined. The local stability and persistence conditions are established. Lyapunov method and the second additive compound matrix are used to study the global stability of the system.

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Publication Date
Wed Jan 02 2019
Journal Name
Journal Of The College Of Languages (jcl)
A traditional model of translation: Critical analysis: Традиционные модели перевода: критический анализ
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 The article critically analyzes traditional translation models. The most influential models of translation in the second half of the 20th century have been mentioned, among which the theory of formal and dynamic equivalence, the theory of regular correspondences, informative, situational-denotative, functional-pragmatic theory of communication levels have been considered. The selected models have been analyzed from the point of view of the universality of their use for different types and types of translation, as well as the ability to comprehend the deep links established between the original and the translation.

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Publication Date
Mon Jan 20 2020
Journal Name
Kuwait Journal Of Science
Three iterative methods for solving Jeffery-Hamel flow problem
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In this article, the nonlinear problem of Jeffery-Hamel flow has been solved analytically and numerically by using reliable iterative and numerical methods. The approximate solutions obtained by using the Daftardar-Jafari method namely (DJM), Temimi-Ansari method namely (TAM) and Banach contraction method namely (BCM). The obtained solutions are discussed numerically, in comparison with other numerical solutions obtained from the fourth order Runge-Kutta (RK4), Euler and previous analytic methods available in literature. In addition, the convergence of the proposed methods is given based on the Banach fixed point theorem. The results reveal that the presented methods are reliable, effective and applicable to solve other nonlinear problems.

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Spectrophotometric determination of metoclopramide hydrochloride in pharmaceutical tablets, by diazotization-coupling method with 1-naphthol as the coupling agent
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Simple, rapid and sensitive spectrophotometric method was proposed for the analysis of metoclopramide hydrochloride (MPH) in pure form as well as in pharmaceutical tablets. The method is based on the diazotization reaction of MPH with sodium nitrite in hydrochloric acid medium to form diazonium salt, which is coupled with 1-naphthol in sodium hydroxide medium to form azo dye, showing absorption maxima at 550 nm. Beer’s law is obeyed in the concentration range of 0.4 – 18 µg mL-1 of MPH with detection limit 0.5448 µg mL-1. The molar absorptivity and Sandell’s sensitivity are 3.4969 × 104 L mol-1 cm-1 and 0.0101 µg cm-2, respectively. The method was successfully applied to the determination of MPH in pharmaceutical tablets with

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Publication Date
Fri Dec 16 2022
Journal Name
Journal Of The College Of Languages (jcl)
MCD (LOS MARCADORES DISCURSIVOS) The pragmatic analysis of discourse markers (The argumentative texts of the ABC newspaper as a model): El análisis pragmático de los marcadores discursivos (Los textos argumentativos del periódico ABC como modelo)
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When writing a text, such as a newspaper article, various types of discourse markers are frequently used to group sentences into paragraphs and parts in order to establish a discourse with certain functions, such as coordination, orientation, emphasizing the concepts presented, etc. It should also be noted that this type of mark exists in both written and spoken language. Therefore, it is convenient to dedicate a chapter to these linguistic elements to clarify their use and their classification, which is mainly based on Jose Portolés (2001), as well as the main features, specifically their features (prosodic, morphological, semantic and pragmatic).

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The Green Regulatory Tapes and Their Reflections on the Job Development - A Study for the Sample of Employees in the Nineveh Directorate for Bridges & Roads
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The performance of job effectively requires narrowing the meaningful routine activities and attempting employing the job procedures in favor of public welfare through adding the green impact as well as removing them from the red tapes which reflect the firmness of procedures, to enable the job parties to make their job independently, and pushing them to gain priority in the competition layer. This is not attaining easily amidst the regulatory problems expressed by the complication of procedures, the thing which make identifying the problem of the study through the following question:

Should we make the complex of procedures and their firmness a way to adopt the idea of the green regulatory tapes supportin

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