分子对接和荧光光谱法研究槲皮素与β-葡萄糖苷酶的相互作用

结合分子对接法和光谱法,研究了槲皮素与β-葡萄糖苷酶的相互作用及作用机理.首先利用AutoDock 4.2软件对β-葡萄糖苷酶与槲皮素、竞争性抑制剂对硝基苯-β-D-琉基葡萄糖的分子对接分别进行研究,然后采用荧光光谱法研究了槲皮素与β-葡萄糖苷酶的结合反应,并测定了结合常数.结果表明:这种相互作用使β-葡萄糖苷酶发生内...

Study on the interaction of quercetin with beta-glucosidase by fluorescence spectroscopy and molecular docking

Combined with molecular docking model, a fluorescence method was applied to investigate the interaction between quercetin and beta-glucosidase and the acting mechanism. The interaction between beta-glucosidase and quercetin, as well as the enzyme inhibitor 4-nitrophenyl-beta-D-thioglucoside, was studied by the AutoDock4.2 molecular docking model, respectively. The binding reaction was simultaneously studied using fluorescence quenching method. The results showed that these interactions result in the endogenous fluorescence quenching of beta-glucosidase, which belongs to a static quenching mechanism. The calculated binding constants were 4.36 X 10(4), 4.04 x 10(4) and 3.18 x 10(4) L mol(-1) at 17, 27 and 37 degrees C, respectively. The results revealed that quercetin tended to bind with beta-glucosidase mainly by hydrogen bond and hydrophobic interaction, as well as electrostatic forces. Both fluorescence spectroscopy and molecular docking are complementary to each other for the investigation of the interaction between beta-glucosidase and quercetin from the experimental and theoretical view.