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用分子对接方法预测天然植物化学物质与受体蛋白的相互作用位点并探究作用机制。利用MVD(Molecular Virtual Docker 5.5)软件,以HER-2激酶区为受体模板建立活性位点,与12种花青素成分进行分子对接。结果表明12种化合物均能在同一活性腔中与HER-2激酶区对接(MolDock Score:苷元<–105 kJ/mol,单葡糖苷<–130 kJ/mol),主要作用力是疏水作用和氢键;该活性腔也是ATP与HER-2激酶区的结合(MolDock Score=–161 kJ/mol)位点,花青素的结合可能会干扰ATP与HER-2之间氢键的形成。提示花青素可能以竞争性结合方式阻碍ATP与HER-2的结合,抑制HER-2磷酸化激活及下游信号通路的激活,从而发挥抑癌活性。
Molecular Docking Method Predict the Site of Interaction between Natural Phytochemicals and Receptor Proteins and Explore the Mechanism of Action. Using MVD (Molecular Virtual Docker 5.5) software, HER-2 kinase domain as a receptor template to establish the active site, and 12 kinds of anthocyanin components molecular docking. The results showed that all 12 compounds could dock with the HER-2 kinase domain in the same active chamber (MolDock Score: <-105 kJ / mol, monoglycoside <-130 kJ / mol), with the main force being hydrophobic and Hydrogen bond, which is also the site of ATP binding to the HER-2 kinase domain (MolDock Score = -161 kJ / mol). The binding of anthocyanins may interfere with the formation of hydrogen bonds between ATP and HER-2. It is suggested that anthocyanins may inhibit the binding of ATP and HER-2 in a competitive manner, inhibit the activation of phosphorylation of HER-2 and the activation of downstream signaling pathway, thereby exerting the anti-cancer activity.