Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay.

ABSTRACT: In this study, pharmacophore based 3D QSAR models for human acetylcholinesterase (AChE) inhibitors were generated, with good significance, statistical values (r²_training = 0.73) and predictability (q²_training = 0.67). It was further validated by three methods (Fischer's test, decoy set and Güner-Henry scoring method) to show that the models can be used to predict the biological activities of compounds without costly and time-consuming synthesis. The criteria for virtual screening were also validated by testing the selective AChE inhibitors. Virtual screening experiments and subsequent in vitro evaluation of promising hits revealed a novel and selective AChE inhibitor. Thus, the findings reported herein may provide a new strategy for the discovery

SUBMITTER: Jang C 

PROVIDER: S-EPMC6175823 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature