The Antiviral Drug Tilorone Is a Potent and Selective Inhibitor of Acetylcholinesterase.

ABSTRACT: Acetylcholinesterase (AChE) is an important drug target in neurological disorders like Alzheimer's disease, Lewy body dementia, and Parkinson's disease dementia as well as for other conditions like myasthenia gravis and anticholinergic poisoning. In this study, we have used a combination of high-throughput screening, machine learning, and docking to identify new inhibitors of this enzyme. Bayesian machine learning models were generated with literature data from ChEMBL for eel and human AChE inhibitors as well as butyrylcholinesterase inhibitors (BuChE) and compared with other machine learning methods. High-throughput screens for the eel AChE inhibitor model identified several molecules including tilorone, an antiviral drug that is well-established outside of the United States, as a newly i

SUBMITTER: Vignaux PA 

PROVIDER: S-EPMC8215598 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature