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.
DBNRAAK Mohammed, International Journal of Research in Social Sciences and Humanities, 2020
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Introduction: Cutaneous leishmaniasis is considered a parasitic contagion resulting from the flagellated parasite belonging to the genus of Leishmania. Also, cutaneous leishmaniasis is a zoonotic ailment transmitted through the bloodsucking sand-flies bite (belonging to the Phlebotomus genus). The disease's reservoirs included wild or semi-domesticated animals, in general rodents and dogs. Tissue inhibitor metalloproteinase-1 (TIMP-1) is one of the extracellular matrix proteins that have a role in vessel wall degeneration and aneurysm development. In addition, it belongs to the zinc-dependent endopeptidases family that are involved in the degradation of connective tissues proteins which are included in vascular integrity maintenance. The Ge
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Background/aim: The rising challenge of microbial resistance necessitates the development of novel therapeutic agents. This study aims to synthesize, characterize, and evaluate the antimicrobial potential of a new series of mixed-ligand metal complexes (ZnII, CuII, NiII, and MnII) derived from a p-hydroxybenzaldehyde-4-aminoantipyrine Schiff base and 2,2′-bipyridine, in addition to assessing the binding affinity and pharmacokinetic properties of the synthesized free Schiff base ligand through molecular docking and ADME profiling. Methods: The Schiff base ligand and its transition metal complexes were synthesized and subsequently characterized using single-crystal X-ray diffraction, elemental analysis, FTIR, UV–Vis spectroscopy, NMR, mag
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Sn(II) complex of the type, [Sn(SMZ)2]Cl2 was synthesized by the interaction of Sulfamethoxazole ligand and Tin Chloride, the complex was confirmed on the basis of results of elemental analyses, FT-IR, UV-Vis, molar conductance (Ëm). The elemental analysis data, suggests the stoichiometry to be 1:2 (metal: ligand) and determination of the formula of a coordination a complex formed between the Sn(II) ion and the SMZ using Job’s method of continuous variations. The study of (Ëm), indicated the electrolytic nature type 1:2. The [Sn(SMZ)2]Cl2 was screened for antibacterial activity against Gram-ve (Escherichia coli and Gram+ve (Staphylococcus aureus) and (Candida albicans) antifungal. The IR spectral data suggested that the coordination sit
... Show MoreThe present study aims to detection optimal conditions of production of amylase enzyme from isolate of B. subtillis A4. Nine carbonic sources were represented by starch, maltose, fructose, sucrose, glucose, arabinose, xylose, sorbitol and mannitol) at concentration of 1% for each source. It was found that the best was represented by starch carbonic, which showed higher activity and qualitative activity of 7.647 Unit/ ml and 461.56 Unit/ mg. Ten nitrogen sources were selected, including yeast extract, peptone, trypton, gelatin, urea and meat extract as organic sources Ammonium sulphate, Sodium nitrate, Potassium nitrate and Ammonium chloride as inorganic sources. These sources were added at aconcentration of 0.5% to the production medium. Th
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One of the most important human diseases that need to be considered in terms of development of the medical engineering devices is cardiovascular disease which is a significant cause of death globally recently. Valvular heart disease is normally treated by restoring or altering heart valves with an artificial one. But the new prosthetic valve designs necessitate testing for durability estimate and failure method. It is significant to simulate the circulation system by the building of a pulse duplicator system. This study is stated by clarifying the parameter and implementation steps of the pulse duplicator system in which the different researchers have utilized the system and tried to explain the design steps of using this system wit
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Hepatitis, an inflammation of the liver, has a number of infectious and non-infectious causes. Two of the viruses that cause hepatitis (hepatitis A and E) can be transmitted through water and food; hygiene is therefore important in their control. First, to assess the importance of HAV and HEV as a possible diagnosis for clinically diagnosed patients with acute viral hepatitis. Second, to assess the prevalence of hepatitis A and E in all provinces of Iraq and study its association with age, gender. This study consisted of two groups: The first group consisted of 2975 patients with a clinical diagnosis of acute viral hepatitis. The second group consisted of a total of 9610 persons, which were recruited by surveying a nationally representative
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