Browsing by Author "ZEGHEB Nadjiba"

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    Evaluation of the anti-Alzheimer's disease activity of N-ferrocenylmethyl-2-nitroaniline using bioinformatics tools
    (University of Eloued جامعة الوادي, 2019-02-24) ZEGHEB Nadjiba; BOUBEKRI Cherifa; LANEZ Touhami
    Inhibition of acetylcholinesterase is currently regarded as the leading strategy against Alzheimer's disease. The principal objective of this project was to investigate the acetylcholinesterase inhibitory activity of N-ferrocenylmethyl-2- nitroaniline (2FMNA) using the bioinformatics tools to predict the relationship between them. In this research, we based on docking study of the interaction between N-ferrocenylmethyl-2-nitroaniline and the AChE by using the open source software AutoDock tools. The X- ray crystal structure of the enzyme AChE (PDB ID :5HF5) were obtained from Protein Data Bank (http://www.rcsb.org./pdb). The N-ferrocenylmethyl-2-nitroaniline structure chosen for docking was optimized with the Gaussian 09 software by the DFT method and the set of B3LYP / 6-311G ++ (d, p) bases. The interaction parameters obtained from molecular docking show that the interaction between 2FMNA and the enzyme is of the electrostatic type.