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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
Tue Jan 01 2019
Journal Name
Ssrn Electronic Journal
Silence as a Tactic of Communication in Pragmatics, Novel, and Poetry
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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
Mon Jan 01 2018
Journal Name
Journal Of Cosmetics, Dermatological Sciences And Applications
Cutaneous Leishmaniasis as Imitator of Skin Diseases and a Diagnostic Challenge
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Publication Date
Thu Aug 15 2019
Journal Name
Arab World English Journal For Translation And Literary Studies
Silence as a Tactic of Communication in Pragmatics, Novel, and Poetry
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Publication Date
Fri Jan 01 2016
Journal Name
International Journal Of Applied Pharmaceutics
Preparation of ferrous sulfate microcapsules as a sustained release dosage forms
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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
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
A Standard Study of the Role of the Tourism Sector in Achieving Economic Growth in Tunisia for the Period (1995-2017
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This study examines the relationship between the increase in the number of tourists coming to Tunisia and GDP during the period 1995-2017, using the methodology of joint integration, causal testing and error correction model. The research found the time series instability of the logarithm of the number of tourists coming to Tunisia and the output logarithm but after applying the first differences, these chains become stable, THUS these time series are integrated in the first differences. Using the Johansson method, we found the possibility of a simultaneous integration relationship between the logarithm of the number of tourists coming to Tunisia and the logarithm of GDP in Tunisia, and there is a causal relationship in one direc

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Publication Date
Wed Jun 27 2018
Journal Name
Iraqi Journal Of Science
Accurate Three Dimensional Coordinates Measurements Using Differential GPS Real Time Kinematic Mode
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The accurate 3-D coordinate's measurements of the global positioning systems are essential in many fields and applications. The GPS has numerous applications such as: Frequency Counters, Geographic Information Systems, Intelligent Vehicle Highway Systems, Car Navigation Systems, Emergency Systems, Aviations, Astronomical Pointing Control, and Atmospheric Sounding using GPS signals, tracking of wild animals, GPS Aid for the Blind, Recorded Position Information, Airborne Gravimetry and other uses. In this paper, the RTK DGPS mode has been used to create precise 3-D coordinates values for four rover stations in Baghdad university camp. The HiPer-II Receiver of global positioning system was used to navigate the coordinate value. The results wil

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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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