关键词: 黄酮类半抗原, 表面等离子体传感共振技术, 分子模拟, 牛血清白蛋白, 相互作用

Abstract:

Baicalein, baicalin, scutellarin and Chrysin-7-O-β-D-glucuronide are the major flavonoids of the Shuang-huang-lian powder injection. These flavonoids are thought to be haptens that can induce allergic reactions. The interaction mechanism of these haptens with bovine serum albumin (BSA) was investigated by surface plasmon resonance (SPR) and molecular modeling method. The SPR study indicated that these compounds could specifically bind to the BSA with one binding site and equilibrium dissociation constant (K_D) values were determined. Molecular modeling explored the mechanism of interaction under simulated physiological condition. The result of molecular modeling indicated that flavonoids could bind with BSA in the hydrophobic pocket of sub-domain II with hydrogen bonding as the main acting force.

Key words: Hapten flavonoids, SPR, Molecular modeling, BSA, Interaction