اقبال جوبه - شیمی، علوم پایه، دانشگاه سیستان و بلوچستان، زاهدان، ایران
عفت دهقانیان

Alzheimer s (AD) is the major cause of dementia in people over 65 [1]. BACE1 (Beta-secretase1) inhibitors are promising target for its treatment [2]. In this study, the interaction of 21 compounds with BACE1 is performed by molecular docking simulation. The crystal structure of BACE1 was taken from PDB website (2QP8) for docking simulation. The optimization of these ligands was performed by Gussian09 software at B3LYP / 6311G (d, p) level of theory. Afterward, molecular docking was performed by Discovery studio4.1 software using genetic algorithm and CHARMm Forcefield. The result shows that the C32H48N4O3 (N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide) ligand with the lowest docking energy (-65.2617 kcal / mol) has the best performance for binding to the BACE1 active site. This ligand produces the most and strongest interactions (6 hydrogen bonds and 3 hydrophobic interactions) with BACE1 active amino acids. In figure and table below, hydrogen bonds and hydrophobic interactions are shown in green and red, respectively.

Beta,secretase1 (BACE1), molecular docking simulation, Alzheimer s