光谱法结合分子对接研究血清蛋白对吴茱萸次碱的识别作用

The study of molecular recognition of serum albumin with rutaecarpine by fluorescence spectroscopy and molecular docking

利用荧光光谱法与分子对接模拟计算系统地研究了吴茱萸次碱同牛血清白蛋白及人血清白蛋白间相互作用情况。荧光光谱实验结果表明,在37℃及生理p H条件下的水溶液中,吴茱萸次碱可以有效地猝灭牛血清白蛋白与人血清白蛋白的荧光发射。根据Stem-Volmer方程及双对数方程计算可知,吴茱萸次碱对牛血清蛋白与人血清白蛋白的荧光猝灭均为静态猝灭,吴茱萸次碱可以同这两种蛋白质形成1:1型稳定的复合物。采用了恒波长同步荧光法研究了吴茱萸次碱与这两种血清蛋白可能的结合位点,并且通过分子对接模拟计算方法推测了吴茱萸次碱与这两种血清蛋白可能的结合模型,结果表明,吴茱萸次碱与血清蛋白最有可能的结合位点为Trp213残基(牛血清白蛋白)或Trp214残基(人血清白蛋白)附近。

In this work, the study of intermolecular interactions betweenrutecarpine and two serum albumins, bovine serum albumin （BSA） and human serum albumin （HSA）, was performed by using fluorescence spectroscopy and molecular docking simulations. Spectroscopic results indicate that rutecarpine can effectively quench the fluorescent emission of BSA and HSA in 37℃physiological pH aqueous solutions. Based on the calculation of fluorescent quenching data by using Stern-Volmer and double-reciprocal equations, the quenching mechanisms of rutecarpine to BSA and HSA are both stationary fluorescence quenching and rutecarpine can form 1：1 type stable non-covalent complexes with these two proteins. Furthermore, fixed wavelength synchronous fluorescence spectroscopy was used to study the b docking simulations were also adopted to probe the inding sites of rutecarpine with BSA and HSA. Molecular plausible quenching mechanism and the non-covalent complexes formed by rutecarpine and BSA and hydrophobic interactions between rutecarpine and BSA or HSA. It can be noted that generate the the hydroge （or HSA） change the microenvironment models of n bindings of Trp213 （for BSA） or Trp214 （for HSA） leading to the fluorescence quenching.