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.
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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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
In this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and by studying molecular docking using Autodock (4.2.6) software.
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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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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
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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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
... Show MoreObjective: To assess role of obesity in Covid-19 patients on antibodies production, diabetes development, and treatment of this disease. Methodology: This observational study included 200 Covid-19 patients in privet centers from January 1, 2021 to January 1, 2022. All patients had fasting blood sugars and anti-Covid-19 antibodies. Anthropometric parameters were measured in all participants. Results: The patients were divided into two groups according to body weight; normal body weight (50) and excess body weight (150). There was a significant difference between them regarding age. Diabetes mellitus developed in 20% of normal weight patients while 80% of excess weight patients had diabetes (p=0.0001). Antibodies production (IgM and
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Objective: To assess role of obesity in Covid-19 patients on antibodies production, diabetes development, and treatment of this disease. Methodology: This observational study included 200 Covid-19 patients in privet centers from January 1, 2021 to January 1, 2022. All patients had fasting blood sugars and anti-Covid-19 antibodies. Anthropometric parameters were measured in all participants. Results: The patients were divided into two groups according to body weight; normal body weight (50) and excess body weight (150). There was a significant difference between them regarding age. Diabetes mellitus developed in 20% of normal weight patients while 80% of excess weight patients had diabetes (p=0.0001). Antibodies production (IgM and
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