Yu Cai-Hong, Zhang Yao-Dong, Gao Qun-Qun, Hei Ting-Ting, Li Li, Zhang Qi
Key Laboratory of Analytical Chemistry for Life Science of Shaanxi Province, School of Chemistry and Materials Science, Shaanxi Normal University, Xi'an 710062, China.
Guang Pu Xue Yu Guang Pu Fen Xi. 2011 Aug;31(8):2151-5.
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.
结合分子对接模型，采用荧光方法研究槲皮素与β-葡萄糖苷酶之间的相互作用及其作用机制。分别通过AutoDock4.2分子对接模型研究β-葡萄糖苷酶与槲皮素以及酶抑制剂4-硝基苯基-β-D-硫代葡萄糖苷之间的相互作用。同时采用荧光猝灭法研究结合反应。结果表明，这些相互作用导致β-葡萄糖苷酶的内源荧光猝灭，属于静态猝灭机制。在17、27和37℃下计算得到的结合常数分别为4.36×10⁴、4.04×10⁴和3.18×10⁴L·mol⁻¹。结果表明，槲皮素倾向于主要通过氢键、疏水相互作用以及静电力与β-葡萄糖苷酶结合。从实验和理论角度来看，荧光光谱法和分子对接法在研究β-葡萄糖苷酶与槲皮素之间的相互作用时相互补充。
