【作者】 赵梦琪； 邓琛； 李旭； 范立强； 邱勇隽； 赵黎明；

【Author】 Zhao Mengqi;Deng Chen;Li Xu;Fan Liqiang;Qiu Yongjuan;Zhao Liming;State Key Laboratory of Bioreactor Engineering,East China University of Science and Technology;

【机构】 华东理工大学生物反应器工程国家重点实验室；

【摘要】 壳寡糖(Chitooligosaccharides,COS)是壳聚糖降解后产生的功能性低聚糖,具备良好的生物相容性、抗菌性、免疫调节及促植物生长等特性,在医药、农业和食品工业中具有广阔的应用前景。目前,壳寡糖的酶法生产主要依赖于壳聚糖酶,然而该酶的催化效率低、底物特异性差、稳定性不足以及产物聚合度分布宽泛等问题,严重限制了其产业应用,导致壳寡糖产率低、组分不均一,难以实现高附加值领域所需的精确制备。针对上述瓶颈,本课题围绕"酶序列—酶功能—糖链结构"的调控关系,提出一种融合人工智能与酶理性设计的"AI增强型酶理性设计"策略。通过构建机器学习驱动的虚拟筛选平台,系统解析壳聚糖酶序列与其催化特性及产物糖链聚合度之间的内在关联,精准预测并优化关键催化位点,建立"计算—实验"闭环优化体系,以实现对壳聚糖酶催化活性、特异性及产物一致性的协同调控。本课题旨在揭示酶分子序列影响糖链合成的机制,为高性能壳聚糖酶的定向设计提供新方法,推动功能性寡糖的绿色制造。更多还原

【Abstract】 Chitooligosaccharides(COS) are functional oligosaccharides derived from the degradation of chitosan,characterized by excellent biocompatibility,antibacterial activity,immune regulation,and plant growth promotion properties.They demonstrate broad application potential in the pharmaceutical,agricultural,and food industries.Currently,the enzymatic production of COS primarily relies on chitosanases.However,issues such as low catalytic efficiency,poor substrate specificity,insufficient stability,and wide distribution of product polymerization degrees severely restrict their industrial application,resulting in low yield and heterogeneous composition of COS,which hinders precise preparation for high-value applications.To address these challenges,this study proposes an "AI-enhanced rational enzyme design" strategy integrating artificial intelligence and rational enzyme design,focusing on the regulatory relationship among "enzyme sequence-enzyme function-glycan structure." By constructing a machine learning-driven virtual screening platform,we aim to systematically decipher the intrinsic correlations between chitosanase sequences and their catalytic properties,as well as the degree of polymerization of the product glycans.This approach will enable precise prediction and optimization of key catalytic sites and establish a "computational-experimental" closed-loop optimization system to synergistically enhance the catalytic activity,specificity,and product consistency of chitosanases.This study seeks to elucidate the mechanism by which enzyme sequences influence glycan synthesis,provide a novel methodology for the directed design of high-performance chitosanases,and advance the green manufacturing of functional oligosaccharides.更多还原