Literature

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.

DOI： 10.1016/j.bmcl.2015.07.026

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

Bioorganic & Medicinal Chemistry Letters 2015.0

Rapid discovery of a selective butyrylcholinesterase inhibitor using structure-based virtual screening

Bioorganic & Medicinal Chemistry Letters 2020.0

Discovery and Structure–Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening

Journal of Medicinal Chemistry 2016.0

New molecular scaffolds for the design of Alzheimer’s acetylcholinesterase inhibitors identified using ligand- and receptor-based virtual screening

Medicinal Chemistry Research 2013.0

Discovery of potent and selective butyrylcholinesterase inhibitors through the use of pharmacophore-based screening

Bioorganic & Medicinal Chemistry Letters 2019.0

Design and synthesis of thienopyridines as novel templates for acetylcholinesterase inhibitors