Molecular dynamics (MD) simulations were carried out in order to investigate the binding mode of axillaridine-A at the active site of human acetylcholinesterase (AChE) enzyme. 2.0 nanosecond of MD simulations was made for the protein and the complex to dynamically explore the active site and the behavior of the ligand at the peripheral AChE binding site. These calculations for the enzyme alone showed that the active site of AChE is located at the bottom of a deep and narrow cavity whose surface is lined with rings of aromatic residues and Tyr72 is almost perpendicular to the Trp286 ring and forms a stable - interaction. The size of the active site of the complex decreases with time due to increase the interaction. Axillaridine-A forms in addition to van der Waals interactions, stable - interaction with the aromatic ring of Tyr117 residue which is responsible for the inhibition of the catalytic activity of the enzyme. Finally because of the biological relevance of the target studied here, the present results can be of interest for the rational design of molecules potentially useful in the treatment of the Alzheimer's disease.
SYNTHESIS, CHARACTERIZATION, STRUCTURAL, THERMAL, POM STUDIES, ANTIMICROBIAL AND DNA CLEAVAGE ACTIVITY OF A NEW SCHIFF BASE-AZO LIGAND AND ITS COMPLEXATION WITH SELECTED METAL IONS
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Atorvastatin calcium (ATR) is an antihyperlipidemic agent used for lowering blood cholesterol levels. However, it is very slightly soluble in water with poor oral bioavailability, which interferes with its therapeutic action. It is classified as a class II drug according to Biopharmaceutical Classification System (low solubility and high permeability).
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Purpose: This research is to identify the most important challenges for the local investment commissions and to develop solutions and proposals to encourage local and foreign investment in local governments in Iraq (the Iraqi provinces are irregular in the region). Theoretical Framework: This research suggests a conceptual framework for the local investment commissions in order to solve their problems, the most important of which was to identify the most critical challenges which are facing the Baghdad Investment Commission BIC and how to overcome them. Design/The methodology approach: Research involved a mixed-methods approach through two stages. During the first stage, the researcher gathered quantitative data from all inves
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Research Summary :
Praise be to God, Lord of the Worlds, and prayers and peace be upon the Master of the Messengers, his family and all his companions, then after:
This is brief research that contained between its two covers one of the jurisprudence rules derived from Islamic Sharia that guarantees the right of others, in case of forcing to do the prohibited act, and it is a restriction of the rule: “Necessities allow prohibitions” and “Hardship brings facilitation” and support for the rule: “Necessities are valued.” It is an origin in alleviating the taxpayer definitely , and the study has briefly shown some of the jurisprudential appli
... Show MoreThe subject of the act and its transformations in the presentation is of great importance at the level of study, analysis and interpretation, and through that the researcher adopted the following title (The Dramatic Act and Its Transformations in the Iraqi Theatrical Show). The play of Black Astronomy was chosen as a sample for analysis, and the aim of the research came in order to achieve a special knowledge of the extent of the transformation that occurred between the dramatic structure of the act and theatrical embodiment and its multiple elements of operation in the Iraqi theatrical shows. It was limited to the show of the Iraqi theater in the year (2020) and included the theoretical framework that accommodated three sections. As for
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The exchange rate is the backbone of any economy in the world, whether developed or developing, where most countries adopted many policies, in order to ensure the stability of the exchange rate of the currency, because of its importance as a link between the local economy and the others ,And it contribute in the achievement of internal and external balance and despite the many different factors that affect it, but there is wide consensus on the effectiveness of the role of spending and the currency window in the exchange rate of the Iraqi dinar, especially in the Iraqi economy, effectiveness As the increase in government spending lead to an increase in the supply of money and increase domestic demand and high pr
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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 analy
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Social networking sites have become very popular since the beginning of the current decade and have become linked to our daily life. We follow the news, Analyses and opinions on the one issue in a way that attracts millions of users and the number grows every secon On Twitter, one of the most important social networking sites, all social groups rushed from the president to the last citizen to open accounts when they found themselves forced to do so . During the recent Gulf crisis, Twitter was buzzing with Twitter, which achieved the largest circulation globally. Instead of serving the issue and directing it to serve the Arab interest, most of the publications were on th |
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The objective of the research , is to shed light on the most important treatment of the problem of missing values of time series data and its influence in simple linear regression. This research deals with the effect of the missing values in independent variable only. This was carried out by proposing missing value from time series data which is complete originally and testing the influence of the missing value on simple regression analysis of data of an experiment related with the effect of the quantity of consumed ration on broilers weight for 15 weeks. The results showed that the missing value had not a significant effect as the estimated model after missing value was consistent and significant statistically. The results also
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