Discovery of new acetylcholinesterase inhibitors with small core structures through shape-based virtual screening.

Basic Information

ID: ALA3603767

Journal: Bioorg Med Chem Lett

Title: Discovery of new acetylcholinesterase inhibitors with small core structures through shape-based virtual screening.

Authors: Chen Y, Liu ZL, Fu TM, Li W, Xu XL, Sun HP.

Abstract: Targeting acetylcholinesterase (AChE) using small molecule inhibitors is considered to be the most successful therapeutic strategy in the treatment of Alzheimer's disease (AD). Herein we present a shape-based virtual screening to identify new cores for the designing of AChE inhibitors. Ten active hits are identified and the most active hit, 5169-0032 and T5369186, showed comparable AChE inhibitory activity to tacrine. Prediction of physicochemical properties and ADME/T risk indicates their potential in druggability and safety. The two compounds provide new core and can serve as a promising fragment to design potent AChE inhibitors.

CiteXplore: 26212777

DOI: 10.1016/j.bmcl.2015.07.026

Patent ID: ┄