用于酶促合成生物柴油的离子液体体系理性设计及构效关系

项目名称： 用于酶促合成生物柴油的离子液体体系理性设计及构效关系

项目编号： No.21506217

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 有机化学

项目作者： 苗长林

作者单位： 中国科学院广州能源研究所

项目金额： 21万元

中文摘要： 本项目拟把离子液体溶剂理性设计和脂肪酶结合起来，设计一高效、绿色的酶法合成生物柴油反应体系。一方面，依据离子液体可设计理念，构建离子液体定量结构-性质关系模型，进而理论指导设计合成底物良溶解性与不致酶失活兼具的离子液体反应介质，减少常规“尝试法”筛选合成离子液体所消耗的大量精力；另一方面，以脂肪酶催化生物柴油合成为实例，研究酶活性和离子液体结构之间的关系（构效关系）,从分子水平上阐述离子液体–酶相互作用过程中的驱动力、亲核性及酶结构的变化, 分析离子液体的结构组成对底物溶解度以及脂肪酶催化活性、稳定性的影响及制约作用，阐明不同条件下离子液体对脂肪酶催化生物柴油反应的速度、产率的影响规律，为离子液体的理性设计提供映证和实验依据。此项研究对生物柴油的绿色合成以及绿色离子液体的理性设计及其对脂肪酶催化的作用机制，无论在理论上还是在应用上都具有重要意义。

中文关键词： 离子液体；脂肪酶；定量结构-性质相关；理性设计；生物柴油

英文摘要： By integrating the rational design of ionic liquid solvent and lipase, this project proposes to establish a green reaction system for high-efficiency enzymatic biodiesel synthesis. Based on the concept of ionic liquid design, a quantitative structure-property/activity relationship model is established to guide the design of ionic liquid as reaction medium that displays high substrate solubility and no inactivation of enzyme. Besides, a case study is carried out on the lipase catalyzed biodiesel synthesis to investigate the interrelationship between the enzymatic activity and the structure of ionic liquid (i.e., structure-activity relationship), with a view to presenting the variation of the driving force, affinity and enzymatic structure during the ionic liquid-enzyme interactions, analyzing the impact and restriction of the structural composition of ionic liquid on the substrate solubility and the catalytic activity and stability of lipase, and clarifying the law governing the impact of ionic liquid on the speed and yield of lipase catalyzed biodiesel reaction, which, in turn, provides both theoretical and experimental rationale for the rational design of ionic liquid. This study will contribute to green synthesis of biodiesel and rational design of green ionic liquid as well as understanding of functional mechanism of biocatalysis both theoretically and practically.

英文关键词： ionic liquid; lipase;QSPR/QSAR;rational design;biodiesel