Discover binding pathways using the sliding binding-box docking approach: application to binding pathways of oseltamivir to avian influenza H5N1 neuraminidase.
J Comput Aided Mol Des
; 27(8): 689-95, 2013 Aug.
Article
em En
| MEDLINE
| ID: mdl-23979194
ABSTRACT
Drug binding and unbinding are transient processes which are hardly observed by experiment and difficult to analyze by computational techniques. In this paper, we employed a cost-effective method called "pathway docking" in which molecular docking was used to screen ligand-receptor binding free energy surface to reveal possible paths of ligand approaching protein binding pocket. A case study was applied on oseltamivir, the key drug against influenza a virus. The equilibrium pathways identified by this method are found to be similar to those identified in prior studies using highly expensive computational approaches.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Antivirais
/
Inibidores Enzimáticos
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Virus da Influenza A Subtipo H5N1
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Oseltamivir
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Simulação de Acoplamento Molecular
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Neuraminidase
Idioma:
En
Ano de publicação:
2013
Tipo de documento:
Article