笋篼黄酮的结构鉴定及其与人血清白蛋白结合的分子模拟  

Structural identification of flavonoids in sundou from bamboo shoot andmolecular simulation on their binding to human serum albumin

作　　者：杨波[1] 益莎 李琴[2] 贺亮[2] 杨光[1] YANG Bo;YI Sha;LI Qin;HE Liang;YANG Guang(School of Health Science and Engineering,University of Shanghai for Science and Technology,Shanghai 200093,China;Zhejiang Provincial Key Laboratory of Bamboo Shoot Research,Zhejiang Forestry Academy,Bamboo Shoots Engineering Research Center of the State Forestry Bureau,Hangzhou 310023,China)

机构地区：[1]上海理工大学健康科学与工程学院,上海200093 [2]国家林业局竹笋工程技术研究中心浙江省林业科学研究院浙江省竹类研究重点实验室,浙江杭州310023

出　　处：《生物加工过程》2023年第3期301-307,345,共8页Chinese Journal of Bioprocess Engineering

摘　　要：以竹笋加工剩余物笋篼为原料,采用红外光谱(FT IR)、液质联用技术(HPLC MS)对笋篼黄酮(BSDF)的主要组分进行鉴定,并利用分子模拟技术研究了笋篼黄酮类物质与人血清白蛋白(HSA)的结合作用。红外结果表明,BSDF具有黄酮苷类化合物的特征峰;液质研究结果表明,BSDF中主要有4种黄酮苷类物质,分别是夏佛塔苷、白杨素6 C阿拉伯糖8 C葡萄糖苷、芹菜素6,8 C二那阿拉伯糖苷、白杨素6 CβD葡萄糖苷8 CαL阿拉伯糖苷;分子模拟结果显示,BSDF苷类物质白杨素6 CβD葡萄糖苷8 CαL阿拉伯糖苷能够很好地结合HSA的子域ⅠA和ⅢA。两者之间的结合存在氢键作用力、范德华作用力及阳离子π堆积。该研究为了解笋篼黄酮结构及小分子药物在体内的运输情况提供一定的理论基础。In this study,FT-IR and HPLC-MS were utilized to identify the main components of sundou from bamboo shoot(BSDF),and the binding effect of BSDF with human serum albumin(HSA)were investigated using molecular simulation technology.The FT-IR spectrum indicated the characteristic flavonoid units in BSDF.Further analysis with HPLC-MS revealed four flavonoid glycosides in BSDF,including schaftoside,chrysin 6-C-arabinoside 8-C-glucoside,apigenin-6,8-C-arabinoside and chrysin 6-C-β-D-glucoside-8-C-α-L-arabinoside.The molecular simulation showed that the major component chrysin 6-C-β-D-glucoside-8-C-α-L-arabinoside could fit well inside the subdomainsⅠA andⅢA of HSA with multiple hydrogen bonds,van der Waals force and cationicπstacking interaction.Our structural identification and molecular simulation would benefit the understanding of BSDF and the transportation of its components into different tissues and organs.

关 键 词：竹笋加工剩余物 笋篼 黄酮 人血清白蛋白 结构鉴定 分子模拟 

分 类 号：Q74[生物学—分子生物学]