Discovering New Acetylcholinesterase Inhibitors by Mining the Buzhongyiqi Decoction Recipe Data.
J Chem Inf Model
; 55(11): 2455-63, 2015 Nov 23.
Article
em En
| MEDLINE
| ID: mdl-26509353
Myasthenia gravis (MG) is a neuromuscular disease that is conventionally treated with acetylcholinesterase (AChE) inhibitors, which may not fully remove the symptom for many reasons. When AChE inhibitors do not work, Chinese patients turn to Chinese medicine, such as the Buzhongyiqi decoction (BD), to treat MG. By elucidating the relations between the herbs of the Buzhongyiqi decoction recipe and AChE inhibitors with structure-based and ligand-based drug design methods and chemoinformatics approaches, we have found the key active components of BD. Using these key active components as templates, we have discovered five new AChE inhibitors through virtual screening of a commercial compound library. The new AChE inhibitors have been confirmed with Ellman assays. This study demonstrates that lead identification can be inspired by elucidating Chinese medicine. Since BD is a mixture, further studies against other drug targets are needed.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Acetilcolinesterase
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Medicamentos de Ervas Chinesas
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Inibidores da Colinesterase
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Descoberta de Drogas
Idioma:
En
Ano de publicação:
2015
Tipo de documento:
Article