title: [Study on the interaction of quercetin with beta-glucosidase by fluorescence spectroscopy and molecular docking].
abstract: 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.
authors: Key Laboratory of Analytical Chemistry for Life Science of Shaanxi Province, School of Chemistry and Materials Science, Shaanxi Normal University, Xi'an 710062, China. yucaihong001@126.com
authors: Cai-Hong
authors: CH
authors: Yu
authors: Yao-Dong
authors: YD
authors: Zhang
authors: Qun-Qun
authors: QQ
authors: Gao
authors: Ting-Ting
authors: TT
authors: Hei
authors: Li
authors: L
authors: Li
authors: Qi
authors: Q
authors: Zhang
mesh_terms: D004791:Enzyme Inhibitors; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D062105:Molecular Docking Simulation; D011794:Quercetin / Q000737:chemistry*; D013050:Spectrometry, Fluorescence; D055672:Static Electricity; D013816:Thermodynamics; D001617:beta-Glucosidase / Q000737:chemistry*
chemical_list: D004791:Enzyme Inhibitors; D011794:Quercetin; D001617:beta-Glucosidase