计算机辅助糖苷酶分子设计与改造研究进展

Glycosidase is a significant biocatalyst to produce high value chemicals for promising industrial and biotechnological applications. However, there are still many problems in large-scale application of the natural glycosidases, such as low catalytic activity, poor thermostability and substrate selectivity. In recent years, the research on catalytic mechanism and structure-function relationship of glycosidase becomes a hot topic. The utilization of in silico techniques to aid enzyme design and modification are creating new opportunities for enzyme engineering. In this paper, commonly used in silico methods such as homology alignment, molecular docking and molecular dynamics simulation are reviewed. The different roles that in silico methods play in related research of glycosidases are systematically summarized, including understanding the relationship between structure and function of glycosidases, investigating catalytic processes and catalytic mechanisms, as well as designing and engineering glycosidases for improving performance. Through in-depth analysis of the above methods, it is foreseeable that computer-aided methods will become an important means of glycosidase molecule design and engineering. This paper also prospects that the development of intelligent and accurate in silico methods will become a new trend to accelerate the directed evolution of enzyme molecules.