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ANALYSIS OF A MOLECULAR DYNAMICS SIMULATION OF THE ACETYLCHOLINESTERASE ENZYME AND ITS COMPLEX WITH (AXILLARIDINE-A) INHIBITOR
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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.

Publication Date
Sun Dec 01 2024
Journal Name
Partial Differential Equations In Applied Mathematics
The modeling and mathematical analysis of the fractional-order of Cholera disease: Dynamical and Simulation
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In this study, a cholera model with asymptomatic carriers was examined. A Holling type-II functional response function was used to describe disease transmission. For analyzing the dynamical behavior of cholera disease, a fractional-order model was developed. First, the positivity and boundedness of the system's solutions were established. The local stability of the equilibrium points was also analyzed. Second, a Lyapunov function was used to construct the global asymptotic stability of the system for both endemic and disease-free equilibrium points. Finally, numerical simulations and sensitivity analysis were carried out using matlab software to demonstrate the accuracy and validate the obtained results.

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Publication Date
Sat Dec 01 2018
Journal Name
Applied Soft Computing
A new evolutionary algorithm with locally assisted heuristic for complex detection in protein interaction networks
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study
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Copper (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.

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Publication Date
Tue Aug 30 2022
Journal Name
Research Journal Of Pharmacy And Technology
Correlation of Angiotensin-converting enzyme inhibitors and angiotensin II receptor blockers with serum GDF-15 in a group of hypertensive Iraqi patients
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The Growth Differentiation Factor -15 (GDF-15) is a member of the transforming growth factor β superfamily. İt represents an example of the stress response cytokines. It's mostly found in cardiac myocytes, adipocytes, macrophages, endothelial cells, and vascular endothelial cells, whether they're generated normally or not. GDF-15 levels have increased and are associated with cardiovascular risk. Aim of the study: To investigate the correlation between angiotensin-converting enzyme (ACE) inhibitors and angiotensin II receptor blockers (ARBs) with the level of plasma GDF-15 in a group of hypertensive patients. Materials and methods: A case-control study involved 90 individuals, 60 hypertensive patients (36 on ACE inhibitors and 24 on ARBs)

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
MECHANICAL DEGRADATION OF HIGH MOLECULAR WEIGHT POLYMER WITH SURFACTANT ADDITION IN A ROTATING DISK APPARATUS
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Mechanical degradation hampers the practical usage of polymers for turbulent drag reduction
application. Mechanical degradation refers to the chemical process in which the activation energy of
polymer chain scission is exceeded by mechanical action on the polymer chain, and bond rupture
occurs. When a water-soluble polymer and surfactant are mixed in water solution, the specific structures
(aggregates) are formed, in which polymer film is formed around micelle. In this work, Xanthan gum (XG) –
Sodium lauryl ether sulfate (SELS) complex formation and its effect on percentage viscosity reduction
(%VR) was studied. It was found that SELS surfactant reduced the mechanical degradation of XG much
more efficiently than th

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Publication Date
Tue Jan 29 2019
Journal Name
Journal Of The College Of Education For Women
Economics Department Assessment of Nutritional a program to student of internal departments in the University of Baghdad (Jadriy a complex ) and the University of mustnsiriy
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The present study aimed to asspssment the nutrition a program to sample of student from internal departments of Baghdad University (AL-Jadiriya Complex) and the University of AL-MustanSiriya four grades and aged (19-24) year study included 150 male and female students by (75) male and (75) of female register height, weight nd body mass index were study habits and food pattern of the same sample (150) and by aspecial form and take the personal information interviews and record information on food intake during 24 hour .noted adifference practie in the weights and longths of male and female (sample).
BMI rates were within the normal weight as the value of BMI for males aged (19- 21)and (22-24) and (22.21) and (23,37),respectively and th

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Publication Date
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
A theoretical enhancement of electronic transfer dynamics in the D35CPDT dye donor to 𝑻𝒊𝑶𝟐 acceptor
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Publication Date
Wed Dec 27 2023
Journal Name
Journal Of Planner And Development
The dynamics of the oil industry in shaping land uses: a case study of the Zubair oil field
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The emergence of oil fields and subsequent changes in adjacent land use are known to affect settlements and communities. Everywhere the industry emerges, there is little understanding about the impact of oil fields on land use in the surrounding areas. The oil industry in Iraq is one of the most important industries and is almost the main industry in the Iraqi economic sector, and it is very clear that this industry is spread over large areas, and at the same time adjoins with population communities linked to it developmentally.

The rapid development and expansion of oil extraction activities in various regions has led to many challenges related to land-use planning and management. Here, the problem of research  arises on th

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Publication Date
Wed May 17 2023
Journal Name
Journal Of Engineering
A Simulation of Core Displacement Experiments for the Determination of the Relative Permeability
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Computations of the relative permeability curves were made through their representation by two functions for wetting and nonwetting phases. Each function contains one parameter that controls the shape of the relative permeability curves. The values of these parameters are chosen to minimize an objective function, that is represented as a weighted sum of the squared differences between experimentally measured data and the corresponding data calculated by a mathematical model simulating the experiment. These data comprise the pressure drop across core samples and the recovery response of the displacing phase. Two mathematical models are constructed in this study to simulate incompressible, one-dimensional, two-phase flow. The first model d

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Molecular Identification of Methylorubrum extorquens using PCR-Amplified MxaF Gene Fragments as A Molecular Marker
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  Methylotrophs bacteria are ubiquitous, and they have the ability to consume single carbon (C1) which makes them biological conversion machines. It is the first study to find facultative methylotrophic bacteria in contaminated soils in Iraq. Conventional PCR was employed to amplify MxaF that encodes methanol dehydrogenase enzyme. DNA templates were extracted from bacteria isolated from five contaminated sites in Basra. The gene specific PCR detected Methylorubrum extorquens as the most dominant species in these environments. The ability of M. extorquens to degrade aliphatic hydrocarbons compound was tested at the laboratory. Within 7 days, gas chromatographic (GC) studies of remaining utilize

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