STUDY OF THE ENZYME-SUBSTRATE BY MOLECULAR MODELING INTERACTION; CASES OF THE DISEASE OF CANCERAbstract
This study was carried out with goal to predict the inhibition of Aurora Kinase B by a series of Oleocanthal by molecular modeling. During last year’s Kinases Aurora were emerged like one of the important targets of drug in several pharmaceutical companies and industries of research and it plays a main function in the regulation of the mitosis and the cytocinèse 1 and for this reason one inhibited these Kinases Aurora B with a series of oleocanthal derivatives as legand can simultaneously induce the autophagy and apoptose in the tumoral cells. To understand the complexation mechanisms in the biological system call was made at the molecular docking, we used MOE software. was optimized geometries of all ligands, in result, the calculation of the score of energy was made to form the complex and identify the interactions in the two media a solvated (water solution) and the other unsolvated in the end we find that the ligands L5 and L6 haves the lowest energies.
Benmiloud Kamal, Meriem Merad, Mostefaoui Larbi and Said Ghalem *
Laboratory of Naturals Products and Bio actives-LASNABIO Faculty of Science, Department of Chemistry, University of Tlemcen, Tlemcen, Algeria.
29 August, 2016
15 October, 2016
09 November, 2016
01 March, 2017