In order to find new laccase mediator which is low-cost,low-toxicity and high-efficiency from natural products,using molecular model and molecular docking technique at the molecular level,the binding mode and reactivity between lignin degradation products and laccase active sites in laccase-mediator system(LMS) were investigated to verify their structural features.Results showed that,the ortho substituted phenolic hydroxyl groups of ten kinds of lignin degradation product mediators could maintain the stability of mediator conformation during the interaction with laccase.Besides,the electron donating ability of ortho substituted groups could improve the stability of radical intermediate;the electron withdrawing ability of mediator′s para substituted phenolic hydroxyl groups could strengthen the π-π stacking interaction between benzen ring and Phe265,but the strong electron withdrawing ability of para substituted groups might be unfavorable to improve the reactivity of mediator and the stability of phenoxy radical.This study provides theoretical foundation and research direction for the discovery of new mediator and structure design of mediator.%为从天然产物中寻找廉价、低毒、高效的漆酶新介质,利用分子模型和分子对接技术在分子水平研究木质素降解产物在漆酶-介质体系中与漆酶活性位点的结合模式与反应能力,以探明其结构特征.结果表明,10种木质素降解产物小分子介质酚羟基邻位取代基可保持与漆酶作用过程中介质构象的稳定,邻位取代基的给电子能力可增强介质自由基中间体的稳定性,介质酚羟基对位取代基的吸电子性有利于加强与Phe265间的π-π堆积作用,但对位取代基吸电子性过强反而不利于提高介质反应活性及苯氧自由基稳定性.该研究为新介质的发现及介质结构的改造与修饰奠定了理论基础与研究方向.
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