Recent Advances in Virtual Screening for Cholinesterase Inhibitors.
ACS Chem Neurosci
; 12(1): 30-41, 2021 01 06.
Article
in En
| MEDLINE
| ID: mdl-33350300
ABSTRACT
Alzheimer's disease (AD) is a significant health crisis, and current treatments provide only limited benefits to cognition at the cost of serious side effects. Recently, virtual screening techniques such as ligand-based virtual screening (LBVS) and structure-based virtual screening (SBVS) have emerged as powerful drug discovery tools for identifying potential ligands of a biological target from a large database of chemical structures. The cholinesterases are an AD target particularly well suited for drug discovery using virtual screening due to their well-characterized active sites and comprehensive understanding of the structure-activity relationships of existing inhibitors. Over the last 5 years (2015-2020), at least 15 studies have used virtual screening techniques to discover potent new cholinesterase inhibitors. Herein we review how LBVS and SBVS have been applied individually or in tandem to discover novel acetylcholinesterase and butyrylcholinesterase inhibitors for AD, and highlight the need to confirm in vitro activity of screening compounds.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Cholinesterase Inhibitors
/
Alzheimer Disease
Type of study:
Diagnostic_studies
/
Screening_studies
Limits:
Humans
Language:
En
Journal:
ACS Chem Neurosci
Year:
2021
Type:
Article
Affiliation country:
Australia