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  • Title: Study on the active mechanism of β-secretase inhibitors by molecular simulations.
    Author: Tian YL, Lv M, Li JJ, Xu T, Zhai HL, Zhang XY.
    Journal: Eur J Pharm Sci; 2015 Aug 30; 76():138-48. PubMed ID: 25965961.
    Abstract:
    The proteolytic enzyme β-secretase (BACE-1) is one of potential drug targets for treating Alzheimers's disease. First, the reliable and accurate models of three-dimensional quantitative structure-activity relationship for the BACE-1 inhibitors were established, and the several important structural factors that mainly influence the inhibitory activity were obtained. Second, the results of molecular docking presented the binding mode between BACE-1 and its inhibitors, and molecular dynamic simulations provided the details of the receptor-ligand interactions. Furthermore, several new derivatives were designed and validated based on these theoretical analyses. Our studies revealed the binding mechanism between BACE-1 and its inhibitors, and provide some insights into the further structural modification and the design of new inhibitors with higher activity.
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