Molecular docking of anthocyanins constituents and HER-2 kinase domain / 生物工程学报
Chinese Journal of Biotechnology
; (12): 504-513, 2014.
Article
em Zh
| WPRIM
| ID: wpr-279499
Biblioteca responsável:
WPRO
ABSTRACT
Anthocyanins are a ubiquitous group of water-soluble plant pigments of the flavonoid family, with anticancer property through HER-2 signaling pathway. Nowadays, molecular docking plays an important role in exposing the active sites and obtaining the bioactive conformation involving protein-ligand interactions. According to the crystal structure of HER-2 kinase domain and 12 main antitumor compounds of anthocyanins as well as ATP, a molecular docking study was performed by MVD program. All 12 compounds could bind to the same cavity of HER-2 kinase domain by high affinity (MolDock Score < -105 kJ/mol for anthocyanidins, < -130 kJ/mol for anthocyanidins-glc), where hydrophobic force and hydrogen bond played key roles. Additionally, this cavity overlapped with ATP binding (MolDock Score = -161 kJ/mol) domain; the binding of anthocyanins presumably interfered the H bond formation between ATP and HER-2. These results indicate that anthocyanins may competitively bind to ATP binding site in HER-2 kinase domain by suppressing HER-2 activation and downstream signaling cascade. This may provide useful theoretical instruction for the molecular mechanism of HER-2 kinase activity inhibition by anthocyanins in cancer prevention and treatment.
Texto completo:
1
Índice:
WPRIM
Assunto principal:
Fosforilação
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Química
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Receptor ErbB-2
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Domínio Catalítico
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Domínios e Motivos de Interação entre Proteínas
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Interações Hidrofóbicas e Hidrofílicas
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Simulação de Acoplamento Molecular
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Ligação de Hidrogênio
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Antocianinas
Idioma:
Zh
Revista:
Chinese Journal of Biotechnology
Ano de publicação:
2014
Tipo de documento:
Article