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
Dans Chinois
| WPRIM
| ID: wpr-279499
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.
Texte intégral:
Disponible
Indice:
WPRIM (Pacifique occidental)
Sujet Principal:
Phosphorylation
/
Chimie
/
Récepteur ErbB-2
/
Domaine catalytique
/
Motifs et domaines d'intéraction protéique
/
Interactions hydrophobes et hydrophiles
/
Simulation de docking moléculaire
/
Liaison hydrogène
/
Anthocyanes
langue:
Chinois
Texte intégral:
Chinese Journal of Biotechnology
Année:
2014
Type:
Article
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