光谱法与分子模拟技术对槲皮素、金丝桃苷、芦丁与蛋白质的构效关系对比研究  

Comparative study on the structure-activity relationship between Que,Hyp, Rut and BSA by spectroscopy and molecular modeling

作　　者：陶慧林[1] 徐铭泽[1] 胡存杰[1] 张庆军[2] 孙超[1] 廖秀芬 易忠胜[1] 

机构地区：[1]桂林理工大学化学与生物工程学院,广西桂林541004 [2]桂林理工大学环境科学与工程学院,广西桂林541004

出　　处：《分子科学学报》2014年第2期161-167,共7页Journal of Molecular Science

基　　金：广西自1然科学基金资助项目(2011GXNS-FA018061);国家自然科学基金资助项目(21267008)

摘　　要：利用荧光光谱、紫外吸收光谱并结合分子模拟技术对3种分子结构相似,仅母核上C环3位取代功能团不同的黄酮小分子槲皮素、金丝桃苷及芦丁对蛋白质的构象影响进行了对比研究.探讨黄酮分子相同位置上功能团不同对相互作用体系的结合常数、结合位点数、结合作用力及蛋白质构象的影响.实验表明黄酮母核C环3位上单糖苷的存在抑制了其药效的发挥,而单糖苷递增为双糖苷时这种抑制作用会有所减弱.The interactions of three kinds of flavonoids molecules（Que, Hyp, and Rut） with bovine ser- um albumin （BSA） were investigated by fluorescence spectroscopy, UV absorption spectroscopy and molecular modeling. The influence of different substituting groups in the same position of the fla- vonoid mother nucleus to the apparent binding constants, the number of binding sites, binding force and protein conformation were studied. The result indicated that the pesticide effect of flavonoid was suppressed by the single glycoside in 3-position of carbon ring of mother nucleus. Moreover, the sin- gle glycoside increasing to double glycoside, the inhibitional effect weakened.

关 键 词：分子模拟 光谱法 槲皮素 金丝桃苷 芦丁 蛋白质 

分 类 号：O643[理学—物理化学]