[Cnmim]Ac(n=2、4、6、8)离子液体与木瓜蛋白酶相互作用研究
首发时间:2020-02-13
摘要:有相关研究表明离子液体双水相提取木瓜蛋白酶有较高的提取率和简便的操作流程,构建合适的离子液体双水相是提取木瓜蛋白酶的研究热点。鉴于此,本实验通过荧光光谱,分子对接和离子液体双水相体系分配系数测定等方法研究离子液体与木瓜蛋白酶相互作用的机制。荧光光谱分析表明在疏水作用力驱动下1-乙基-3-甲基咪唑醋酸盐([C2mim]Ac)、1-丁基-3-甲基咪唑醋酸盐([C4mim]Ac)、1-己基-3-甲基咪唑醋酸盐([C6mim]Ac)、1-辛基-3-甲基咪唑醋酸盐([C8mim]Ac)离子液体可与木瓜蛋白酶发生静态荧光猝灭结合生成复合物,结合位点数均为1,且离子液体的吉布斯自由能由[C8mim]Ac至[C2mim]Ac逐渐递减。分子对接结果进一步表明,离子液体的结合部位位于木瓜蛋白酶中间活性区域的疏水凹槽中,并与周围众多的氨基酸残基存在疏水作用,范德华力,π-π相互作用和氢键等多种作用力。离子液体双水相体系分配系数测定表明在实际萃取木瓜蛋白酶的过程中相同条件下[C8mim]Ac离子液体的萃取效果高于其它三种离子液体,与荧光光谱和分子对接所得结果相同,所有的荧光光谱、分子对接、分配系数测定的结果都很好的相互关联,本研究对于筛选合适离子液体构建木瓜蛋白酶的双水相萃取体系具有理论指导作用。
关键词: 离子液体双水相萃取 木瓜蛋白酶 荧光光谱法 分子对接
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The interaction of [Cnmim]Ac(n=2, 4, 6, 8) ionic liquid with papain
Abstract:Related studies have shown that the extraction rate of papain from ionic liquid is high and the operation process is simple. Therefore, the construction of a suitable ionic liquid double aqueous phase is a research hotspot for the extraction of papain. In view of this, the mechanism of interaction between ionic liquid and papain was studied by fluorescence spectra, molecular docking and the determination of partition coefficient of ionic liquid two-phase system. Fluorescence spectrum analysis showed that the hydrophobic force driven by 1 - ethyl acetate - 3 - methyl imidazole salt ([C2mim] Ac), 1 - butyl 3 - methyl imidazole acetate( [C4mim] Ac), 1 - hexyl - 3 - methyl imidazole acetate( [C6mim] Ac), 1 - octyl - 3 - methyl imidazole acetate ([C8mim] Ac) ionic liquidsThe interaction of [Cnmim]Ac(n=2, 4, 6, 8) ionic liquid with papain can be combined with papain staticFluorescence spectra and molecular docking study of interaction between[Cnmim] Ac(n=2, 4, 6, 8) ionic liquid and papain fluorescence quenching to generate complex, binding points to 1, and ionic liquid of gibbs free energy from [C8mim] Ac to [C2mim] Ac is gradually diminishing. The results of the molecular docking further showed that the binding site of the ionic liquid was located in the hydrophobic trough in the middle active region of papain, and there were hydrophobic interactions with the surrounding amino acid residues, van der Waals forces, -interactions and hydrogen bonds. Ionic liquid distribution coefficient determination of aqueous two-phase system shows that, in the actual process of extraction of papain [C8mim]Ac under the condition of the same Ac the extraction effect of the ionic liquid is higher than the other three kinds of ionic liquids, and fluorescence spectroscopy and molecular docking results are the same, all of the fluorescence spectrum, molecular docking, determination of partition coefficient results have good correlation, this study for screening appropriate ionic liquid construction of papain aqueous two-phase system with theoretical guidance.
Keywords: ionic liquid aqueous two-phase extraction papain fluorescence spectroscopy molecular docking
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