文献类型：期刊文献

英文题名：Computational-assisted protein engineering to develop thermostable and highly active catalase for industrial and biocatalytic applications

作者：Xu, Shuai[1];Chen, Ya-min[1];Meng, Xiang-yu[1];Pan, Ru[1];Yan, Ao-xuan[1];Li, Zhi-min[1,2];Li, Zong-lin[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;[2]Shanghai Collaborat Innovat Ctr Biomfg Technol, Shanghai 200237, Peoples R China

年份：2025

卷号：437

外文期刊名：BIORESOURCE TECHNOLOGY

收录：;EI(收录号：20253218926693);WOS:【SCI-EXPANDED(收录号:WOS:001547308100004)】；

基金：This work was supported by the National Key Research and Devel-opment Program of China (2024YFA0920700) , the Key Technology R & D Program of the Science and Technology Commission of Shanghai Municipality (25HC2820200) .

语种：英文

外文关键词：Deep learning; Stability-activity tradeoff; MD simulation; Glycerol biotransformation

摘要：Catalases are ideal biocatalysts for hydrogen peroxide removal in industrial wastewater and enzymatic processes, yet the practical application is hindered by poor thermostability. In this study, a highly active catalase was identified from Fictibacillus enclensis using a computer-assisted screening strategy. To overcome thermal instability, a computational design framework integrating ProteinMPNN-based sequence optimization with physics-based energy calculations was developed. The engineered variant, D78P/K201R/E384Y/T435A, exhibited a 1.9-fold increase in catalytic efficiency and a 4.9-fold extension of half-life at 40 degrees C. Molecular dynamics simulations and structural analyses revealed that the mutations conferred enhanced global rigidity through stabilized hydrogen-bond networks. Moreover, the variant was employed for the treatment of industrial effluents containing hydrogen peroxide residues and the biocatalytic upgrading of glycerol. This study not only paved the way for industrial applications of catalase but also established a strategic framework for enhancing both stability and catalytic activity in enzyme engineering.