title: [Molecular docking of anthocyanins constituents and HER-2 kinase domain].
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.
authors.forename: Liping
authors.initials: L
authors.lastname: Luo
authors.forename: Xiaoping
authors.initials: X
authors.lastname: Yu
authors.forename: Bin
authors.initials: B
authors.lastname: Han
authors.forename: Xiangyan
authors.initials: X
authors.lastname: Chen
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Peng
authors.forename: Wei
authors.initials: W
authors.lastname: Chen
authors.forename: Jie
authors.initials: J
authors.lastname: Zhou
authors.forename: Suiyan
authors.initials: S
authors.lastname: Li
mesh_terms: D000872:Anthocyanins / Q000737:chemistry*; D020134:Catalytic Domain; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D062105:Molecular Docking Simulation; D010766:Phosphorylation; D054730:Protein Interaction Domains and Motifs; D018719:Erb-b2 Receptor Tyrosine Kinases / Q000737:chemistry*
chemical_list: D000872:Anthocyanins; D018719:Erb-b2 Receptor Tyrosine Kinases