Study on the Interaction of Quercetin with β-Glucosidase by Fluorescence Spectroscopy and Molecular Docking
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
Abstract：Combined with molecular docking model，a fluorescence method was applied to investigate the interaction between quercetin and β-glucosidase and the acting mechanism. The interaction between β-glucosidase and quercetin, as well as the enzyme inhibitor 4-nitrophenyl-β-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 β-glucosidase, which belongs to a static quenching mechanism. The calculated binding constants were 4.36×104, 4.04×104 and 3.18×104 L·mol-1 at 17, 27 and 37 ℃, respectively. The results revealed that quercetin tended to bind with β-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 β-glucosidase and quercetin from the experimental and theoretical view.
郁彩虹，张耀东*，高裙裙，黑婷婷，李 丽，张 琦 . 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[J]. 光谱学与光谱分析, 2011, 31(08): 2151-2155.
YU Cai-hong, ZHANG Yao-dong*, GAO Qun-qun, HEI Ting-ting, LI Li, ZHANG Qi . Study on the Interaction of Quercetin with β-Glucosidase by Fluorescence Spectroscopy and Molecular Docking . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2011, 31(08): 2151-2155.
[1] Lei K, Ninomiya H, Suzuki M, et al. Biochim. Biophys. Acta, 2007, 1772(5): 587. [2] Grace M E, Graves P N, Smith F I, et al. J. Biol. Chem., 1990, 265(12): 6827. [3] Zubrzycki I Z, Borcz A, Wiacek M, et al. J. Mol. Model., 2007, 13(11): 1133. [4] Radin N S. Glycoconj. J., 1996, 13(2): 153. [5] Sergent T, Dupont I, Van der Heiden E, et al. Toxicol. Lett., 2009, 191(2-3): 216. [6] Tsuji M, Yamamoto H, Sato T, et al. J. Bone. Miner. Metab., 2009, 27: 673. [7] YANG Ran, CHEN Xiao-lan, LI Ping, et al(杨 冉, 陈晓岚, 李 萍, 等). Chemical Journal of Chinese Universities(高等学校化学学报), 2006, 27(9): 1673. [8] SYBYL Molecular Modeling System, TRIPOS Assoc; St. Louis, MO, 2004. [9] Gasteiger J, Marsili M. Tetrahedron, 1980, 36(22): 3219. [10] Morris G M, Huey R, Lindstrom W, et al. J. Comput. Chem., 2009, 30(16): 2785. [11] Lakowicz J R. Principles of Fluorescence Spectroscopy. Berlin Heidelberg: Springer-Verlag, 2006. 278. [12] Lakowicz J R, Weber G. Biochemistry, 1973, 12(21): 4161. [13] Eftink M R, Ghiron C A. Anal. Biochem., 1981, 114(2): 199. [14] Lakowicz J R. Principles of Fluorescence Spectroscopy. Berlin Heidelberg: Springer-Verlag, 2006. 289. [15] Ross P D, Subramanian S. Biochemistry, 1981, 20(11): 3096. [16] Juziro N, Noriko M. Chem. Phann. Bull., 1985, 33: 2522. [17] Tian J, Liu J, Xie J, et al. J. Photochem. Photobiol. B, 2004, 74(1): 39. [18] Lakowicz J R. Principles of Fluorescence Spectroscopy. Berlin Heidelberg: Springer-Verlag, 2006. 280.
