A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analyze the descriptors like multiple linear regression analysis performed to derive quantitative structure-activity relationship models which were further evaluated for the values of the prediction. The correlation coefficient gives an excellent relationship of more than (0.980, 0.980, and 0.978) for AM1, PM3, and HF/STO-3G respectively. A docking study was applied for the interaction of medicines with protein. All the drugs were connected with the protein to give the best energy stability for the docking mixtures. Nepafenac (compound No. 8) had the most stable energy with the protein compared with the 4-Aminosalicylic acid (compound No. 2) which had less energy stability.
Metal complexes of Cu (II), Fe (III) and Mn (II) with Quinaldic acid (L1) and 1, 10-Phenathroline (L2) are synthesized and characterized by standaral physic- chemical procedures (element analysis, metal analysis, FTIR, Uv-Vis, magnetic moment and conductometeric measurements). On the base of these studies, mononuclear and six coordinated octahedral geometry and nonelectrolyte of these complexes have been proposed. The standard heat of formation (?Hºf) and binding energy (?Eb) for the free ligands and their complexes are calculated by using the PM3 method at 273K of Hyperchem.-8 program. The complexes are more stable than their ligands. Moreover, the electrostatic potential of free ligands are measured to investigate the reactive site of th
... Show MoreAccording to the circumstances experienced by our country which led to Occurrence of many crises that are the most important crisis is gaining fuel therefore , the theory of queue ( waiting line ) had been used to solve this crisis and as the relevance of this issue indirect and essential role in daily life .
This research aims to conduct a study of the distribution of gasoline station in (both sides AL – kharkh and AL Rusafa, for the purpose of reducing wasting time and services time through the criteria of the theory of queues and work to improve the efficiency of these stations by the other hand. we are working to reduce the cost of station and increase profits by reducing the active serv
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The grammatical tools (the letters of meanings) are of great importance in understanding the meanings of the Arabic sentences,
This research is a simple attempt to show how our venerable scholars employed the meanings of these tools when they interpreted the linguistic evidence, that is, the grammatical structure largely depends on the tool in forming the meaning within the sentences and employing the meanings of these grammatical tools in explaining the linguistic evidence by clarifying their significance in the contexts of their use and effectiveness. Synthesis of the meanings of grammatical tools is an important tool in understanding the linguistic structure in order to reveal its meaning.
... Show MoreCopper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.
The aim of this paper is to study the frames of Argument of normalization with Israel on the websites of the satellite channels directed in the Arabic language (Al-Alam and Al-Hurra Iraq) channels by analyzing the mechanisms of framing an Argument, The way in which we frame an issue largely determines how that issue will be understood and acted upon، The research adopted the survey method applied to the sites of(Al-
Alam and Al-Hurra) channels, at the period 13 Aug. - 12 Nov. 2020, which included (855) news items, (633) for Al-Alam channel website, and (222) for Alhurra Iraq channel website.
The most important results are: The two channels dependence on the Argument Directed, Al-Alam channel focuses on Islamic and Arab attitudes,
A mixture model is used to model data that come from more than one component. In recent years, it became an effective tool in drawing inferences about the complex data that we might come across in real life. Moreover, it can represent a tremendous confirmatory tool in classification observations based on similarities amongst them. In this paper, several mixture regression-based methods were conducted under the assumption that the data come from a finite number of components. A comparison of these methods has been made according to their results in estimating component parameters. Also, observation membership has been inferred and assessed for these methods. The results showed that the flexible mixture model outperformed the
... Show MoreThe charge transfer at C23H17F8N8O2PRu, C44H30BF4N5O4Ru, C56H52CL5N5OOsP2 and C76H88F80N24O11P10Ru4 nitrosyl complexes are investigation and studies theoretically using the quantum consideration. Charge transfer behavior largely rely to the electric properties of nitrosyl complexes system whose depending on the main important parameters for the transmission rate constant such that: orientation transition energy, overlapping coupling coefficient, driving force energy, height barrier and Temperature T (K). Data results have been evaluated using a MATLAB program. Results show that rate of charge transfer increases due to increases the orientation transition energy.
There are two ways that the contract might be formed with (contracting between persons who are attended and contracting between absence persons).the need for determining the precise moment of the contract , is so clear because there is a specify period separate between the declaration of acceptance and the knowledge with it .and it is clear from the four theories known for jurisprudence (theory of the declaration of the acceptance, theory of exporting the acceptance , theory of the arrival of the acceptance , theory of the knowledge with the acceptance ) . It is difficult to promote one theory on another one if we look at each one and the justification of its supporters and what the opponents of each theory expose. Legal background and diff
... Show MoreThe effects of Internet use on university’s students:The effects of Internet use on university’s students:“A Study on a Sample of Jordanian University’s students "This survey aims to identify the most important effects of Internet use on Jordanian public and private universities’ students by monitoring and analyzing a set of indicators that show the quality of the effects on specific fields such as cultural, social, psychological, moral and political effects .To achieve these goals, the study attempts to answer the following questions:1. What are the effects of Internet’s use on students?2. What is the relationship between the effects and demographic variables such as gender, age, family size an
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