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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 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
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
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
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
Sun Jan 08 2023
Journal Name
Journal Of Planner And Development
Design bases for waste recycling rules in cities/ Baghdad, a case study"
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Waste is one of the most important problems affecting the city’s environment and its urban landscape, which results from the activities and activities of man and the natural environment. Its sources have varied between residential, commercial, industrial, medical and hazardous, and its spread in cities, on roads and on abandoned open lands, has led to significant negative effects and risks to human health and the environment.

  Therefore, there were serious attempts to deal with waste and follow sequential steps that formed a waste management system such as (collection, sorting, transport, then treatment and disposal). Preventing and reducing waste, then recycling and recovering by composting or burning, and ending with bu

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Publication Date
Fri Jan 01 2016
Journal Name
Journal Of Engineering
Zirconium Sulfate as Catalyst for Biodiesel Production by Using Reactive Distillation
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Production of fatty acid esters (biodiesel) from oleic acid and 2-ethylhexanol using sulfated zirconia as solid catalyst for the production of biodiesel was investigated in this work.

 

       The parameters studied were temperature of reaction (100 to 130°C), molar ratio of alcohol to free fatty acid (1:1 to 3:1), concentration of catalyst (0.5 to 3%wt), mixing speed (500 to 900 rpm) and types of sulfated zirconia (i.e modified, commercial, prepared  catalyst according to literature and reused catalyst). The results show the best conversion to biodiesel was 97.74% at conditions of 130°C, 3:1, 2wt% and 650 rpm using modified catalyst respectively. Also, modified c

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Publication Date
Sun Feb 28 2021
Journal Name
Journal Of Economics And Administrative Sciences
Using jack knife to estimation logistic regression model for Breast cancer disease
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It is considered as one of the statistical methods used to describe and estimate the relationship between randomness (Y) and explanatory variables (X). The second is the homogeneity of the variance, in which the dependent variable is a binary response takes two values  (One when a specific event occurred and zero when that event did not happen) such as (injured and uninjured, married and unmarried) and that a large number of explanatory variables led to the emergence of the problem of linear multiplicity that makes the estimates inaccurate, and the method of greatest possibility and the method of declination of the letter was used in estimating A double-response logistic regression model by adopting the Jackna

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Publication Date
Sun Feb 28 2021
Journal Name
Journal Of Economics And Administrative Sciences
Using jack knife to estimation logistic regression model for Breast cancer disease
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It is considered as one of the statistical methods used to describe and estimate the relationship between randomness (Y) and explanatory variables (X). The second is the homogeneity of the variance, in which the dependent variable is a binary response takes two values  (One when a specific event occurred and zero when that event did not happen) such as (injured and uninjured, married and unmarried) and that a large number of explanatory variables led to the emergence of the problem of linear multiplicity that makes the estimates inaccurate, and the method of greatest possibility and the method of declination of the letter was used in estimating A double-response logistic regression model by adopting the Jackna

... Show More
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