转铁蛋白转运培氟沙星的分子作用机制研究Molecular-药学学报.PDFVIP

药学学报 Acta Pharmaceutica Sinica 20 12, 47 ( 11): 1503 1510 ·1503 · 铁蛋白转运培氟沙星的分子作用机制研究 * 明, 鲁小旺, 冉晓云, 胡润淮 (浙江农林大学化学系, 浙江 临安 311300) 摘要: 利用光谱实验结合计算机模拟技术研究转铁蛋白 (Transferrin, Tf) 转运药物培氟沙星 (pefloxacin mesylate, PM) 的相互作用机制, 测定反应体系的结合参数及热力学函数, 考察PM 对Tf 分子构象的影响, 并讨 论结合反应的分子作用机制。结果表明, 物分子与转铁蛋白的相互作用表现为动态结合过程, PM 与Tf 分子的 结合距离r 值较小, 说明发生了能量转移现象。 物分子对转铁蛋白分子的结构域微区构象产生影响, 使结合 域的疏水性发生改变。转铁蛋白转运培氟沙星的热力学参数表明PM 与Tf 之间是以疏水作用力为主的分子间作 用机制。依据计算机模拟建立的分子对接结果显示, PM 与Tf 的相互作用主要为疏水作用, 兼有氢键的存在, 计 算机分子模拟与光谱实验结果一致。 关键词: 转铁蛋白; 甲磺酸培氟沙星; 光谱实验; 分子模拟 中图分类号: O64 1.3 文献标识码: A 文章编号: 0513-4870 (2012) 11- 1503-08 Molecular transport mechanism of pefloxacin mesylate binding with transferrin * GUO Ming , LU Xiao-wang, RAN Xiao-yun, HU Run-huai (Depa rtment of Chemistry, Zhej iang Agriculture Forestry University, L in an 311300, China) Abstract: The binding mechanism between pefloxacin mesylate (PM) and transferrin (Tf) was explored using spectral experiment combined with molecular modeling techniques. The binding parameters and thermodynamic functions of PM-Tf solution system were measured at different temperatures. The effect of PM on molecular conformation of Tf was investigated and the interaction mechanism was also discussed. The results showed that dynamic quenching mechanism occurs with PM binding to Tf. The value of binding distances