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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Effect of 1-methyl-3-octyleimmidazolium chloride on the stability and activity of lysozyme: a spectroscopic and molecular dynamics studies
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Effect of 1-methyl-3-octyleimmidazolium chloride on the stability and activity of lysozyme: a spectroscopic and molecular dynamics studies

机译：1-甲基-3- octyymmidazolium氯化物对溶菌酶稳定性和活性的影响：光谱和分子动力学研究

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摘要

Herein, the binding of 1-methyl-3-octylimidazolium chloride [OMIM][Cl] ionic liquid with hen egg white lysozyme (HEWL) has been studied using fluorescence, time resolved fluorescence, UV-visible and circular dichroism (CD) spectroscopy, in combination with computational study. The fluorescence results revealed that [OMIM][Cl] quenches the fluorophore of HEWL through static quenching mechanism. The calculated thermodynamic parameters show that [OMIM][Cl] bind with HEWL through hydrophobic interactions. In addition, the negative value of Gibbs energy change (G) indicates that the binding process was spontaneous. Furthermore, UV-vis and CD results indicate that [OMIM][Cl] induce the conformational change in HEWL and increase its enzymatic activity. Additionally, molecular docking results showed that [OMIM][Cl] binds at the active site of HEWL where both the fluorophore residues (Trp108 and Trp62) and the catalytic residues (Glu35 and Asp52) reside. Molecular dynamic simulation results show the reduction of intra-molecular hydrogen bond of HEWL when it binds with [OMIM][Cl].
机译：在此，使用荧光，时间分辨荧光，UV可见光和圆形二色（CD）光谱研究，研究了1-甲基-3-辛基唑烷基氯化物氯化物酰氯酰胺与母鸡白色溶菌酶（HEWL）的结合。结合计算研究。荧光结果表明，通过静态猝灭机理淬灭HEWL的荧光团。计算的热力学参数显示[OMIM] [CL]通过疏水相互作用与HEWL结合。此外，GIBBS能量变化（G）的负值表明结合过程是自发的。此外，UV-VIS和CD结果表明[OMIM] [CL]诱导HEWL的构象变化并增加其酶活性。另外，分子对接结果表明[OMIM] [Cl]在Hewl的活性位点结合，其中荧光团残基（Trp108和Trp62）和催化残基（Glu35和Asp52）所在的。分子动态仿真结果表明，当它与[OMIM] [Cl]结合时，Hewl的分子内氢键的减少。

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