光谱法结合分子模拟法分析毛蕊花糖苷与血清白蛋白的分子作用机制.pdf

中草药 Chinese Traditional and Herbal Drugs 第46 卷 第4 期 2015 年2 月 ·541 · 光谱法结合分子模拟法分析毛蕊花糖苷与血清白蛋白的分子作用机制 郭 明，王晓萌，詹敏忠，范文翔 浙江农林大学理学院，浙江 临安 311300 摘 要：目的 研究毛蕊花糖苷 （verbascoside，VER ）与牛血清白蛋白 （bovine serum albumin，BSA ）的分子作用机制。 方法 生理条件下，光谱法测定VER 与BSA 的相互作用参数，分子模拟建立VER-BSA 结合模型，分析其结合反应机制。 结果 构建的VER-BSA 模型表明，维持VER 与BSA 的相互作用力主要是氢键和范德华力，兼有疏水作用力。光谱实验表 明VER 与BSA 的相互作用为静态结合过程，结合强度较强，VER 与BSA 的结合距离 （r ）值较小，说明发生了能量转移现 象。VER 对BSA 的结构域微区构象产生影响，使结合位域的疏水性发生改变。解析荧光相图得出VER 与BSA 反应构象型 态的变迁为“二态”模型。热力学参数表明VER 与BSA 的相互作用是以氢键和范德华力为主的分子间作用。荧光偏振定量 证明BSA 与VER 相互作用中生成了非共价复合物。结论 光谱实验与计算机模拟结果一致，可为研究VER 与BSA 分子作 用机制提供一定参考。 关键词：毛蕊花糖苷；牛血清白蛋白；光谱实验；分子模拟；结合反应 中图分类号：R961.1 文献标志码：A 文章编号：0253 - 2670(2015)04 - 0541 - 08 DOI: 10.7501/j .issn.0253-2670.2015.04.015 Analysis on molecular interaction mechanism of verbascoside binding with serum albumin by spectroscopy and molecular modeling method GUO Ming, WANG Xiao-meng, ZHAN Min-zhong, FAN Wen-xiang School of Science, Zhejiang Agricultural Forestry University, Lin’an 311300, China Abstract: Objective To study the molecular mechanism of the binding reaction between verbascoside (VER) and bovine serum albumin (BSA). Methods Under physiological conditions, the interaction parameter of drug binding with protein was determinated by spectroscopy, VER-BSA interactional model was built and the binding reaction mechanism was analyzed. Results The established VER-BSA binding model suggested that VER can strongly bind to BSA mainly by hydrogen bonds interaction and Van der Waals force, there were hydrophobic interactions, too. The results from spectroscopy indicated that static quenching exited between VER and BSA with significant strong bond. The value of binding distances (r) was low, which indicated the occurrence of energy transfer. Through fluorescent phase diagram technical analysis, the reaction conformational pattern of VER-BS