光谱和分子模拟法乙硫异烟胺与木瓜蛋白酶的分子作用机制.pdfVIP

2011 年第69 卷 化 学 学 报 Vol. 69, 2011 第1 期, 95～100 ACTA CHIMICA SINICA No. 1, 95～100 ·研究论文· 光谱和分子模拟法研究乙硫异烟胺与木瓜蛋白酶的分子作用机制 王公轲* 席 辉 田 芳 韩梦莹 卢 雁* (河南师范大学化学与环境科学学院 新乡 453007) 摘要 利用荧光光谱、紫外光谱和分子模拟方法研究了乙硫异烟胺(TH1314)与木瓜蛋白酶之间的相互作用, 求得了不 同温度下的结合常数 K . 研究结果表明, 静态猝灭是导致乙硫异烟胺对木瓜蛋白酶荧光猝灭的主要原因. 通过计算热 力学参数, 可知乙硫异烟胺与木瓜蛋白酶相互作用的吉布斯自由能表现为较大的负值, 并结合作用过程的焓变和熵变 推断出乙硫异烟胺与木瓜蛋白酶之间的作用力是以疏水和氢键作用为主. 同时, 利用紫外光谱和同步荧光光谱定性讨 论了乙硫异烟胺对木瓜蛋白酶构象的影响. 分子模拟研究表明, 乙硫异烟胺与木瓜蛋白酶的相互作用不仅存在疏水作 用, 而且有氢键作用, 这与光谱及热力学研究结果是一致的. 关键词 木瓜蛋白酶; 乙硫异烟胺; 荧光光谱; 紫外吸收光谱; 分子模拟 Mechanism of Molecular Interaction between Ethionamide and Papain: Spectroscopic and Molecular Simulation Investigations Wang, Gongke* Xi, Hui Tian, Fang Han, Mengying Lu, Yan* (College of Chemistry and Environmental Science, Henan Normal University, Xinxiang 453007) Abstract The interaction between ethionamide and papain was investigated by fluorescence spectroscopy, UV-Vis absorption spectroscopy and molecular simulation, and the binding constants K were obtained at different temperatures. The experimental results suggested that static quenching was the main reason for the fluorescence quenching process. Thermodynamic data showed that the change for Gibbs free energy of the binding was a large negative value, which indicated that the interaction between ethionamide and papain was driven mainly by hydrophobic force and hydrogen bond. Additionally, the effects of ethionamide on papain conformation were investigated by synchronous spectroscopy and UV-Vis a