Title : Pharmacophore-based drug design for potential AChE inhibitors from Traditional Chinese Medicine Database - Jiang_2017_Bioorg.Chem_76_400 |
Author(s) : Jiang Y , Gao H |
Ref : Bioorg Chem , 76 :400 , 2017 |
Abstract :
Alzheimer's disease (AD) is a neurodegenerative disorder. Substrate-specific Acetylcholinesterase (AChE) plays a vital role in the AD treatment. Flavonoids with AChE inhibitory activities and low toxicity are used to developing new anti-AD agents. In this study, the best 3D QSAR pharmacophore model Hypo1 was generated by HypoGen program in Discovery Studio2016 based on the training set of flavonoids. We performed a virtual screening from Traditional Chinese Medicine (TCM), Druglike and MiniMaybridge databases using Hypo1. From docking analyses, we got the top 10 AChE inhibitors which were further evaluated by 8 different scoring functions. De Novo Evolution designed the top 10 derivatives, and three potential AChE inhibitor candidates were obtained eventually. |
PubMedSearch : Jiang_2017_Bioorg.Chem_76_400 |
PubMedID: 29258018 |
Jiang Y, Gao H (2017)
Pharmacophore-based drug design for potential AChE inhibitors from Traditional Chinese Medicine Database
Bioorg Chem
76 :400
Jiang Y, Gao H (2017)
Bioorg Chem
76 :400