Enzymolysis for effective grain processing: Computer-aided optimization of a 1,3-1,4-β-glucanase with improved thermostability and catalytic activity

文献类型： 外文期刊

第一作者： Zhao, Yi-Fan

作者： Zhao, Yi-Fan;Zhang, Ying;Peng, Ying-Zhi;Khurshid, Marriam;Herman, Richard-Ansah;Zhu, Xiao-Lu;Zhao, Wei-Guo;Wang, Jun;You, Shuai;Zhao, Yi-Fan;Zhang, Ying;Peng, Ying-Zhi;Khurshid, Marriam;Herman, Richard-Ansah;Zhu, Xiao-Lu;Zhao, Wei-Guo;Wang, Jun;You, Shuai;Lv, Xiang;Li, Jing

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关键词： GH16 1,3-1,4-beta-D-glucanase; Computer-aided molecular design; Thermostability; Structure-function relationship; Brewing and feeding industries

期刊名称：INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES （ 影响因子：8.5； 五年影响因子：8.7 ）

ISSN： 0141-8130

年卷期： 2025 年 309 卷

页码：

收录情况： SCI

摘要： (3-Glucanases, widely applied in grain processing, are commonly restricted for efficient industrial application due to the limited thermostability. In this study, a 1,3-1,4-(3-glucanase (BisGlu16B_zC) was optimized for thermostability through a computer-aided design of energy optimization. Three variants (T40K, Q53L, and S311Y) were selected and generated a combined mutant T40K/Q53L/S311Y (M3). Comparing with the WT, M3 exhibited better thermostability (with t1/2 at 60 degrees C extend by 126 min), higher specific activity (1.24 folds; 69,700 vs. 56,200 U/mg), higher catalytic effciency (1.18 folds; 14,100 vs. 11,900 mL s- 1 mg- 1), and improved protease resistance. For mechanism, more hydrogen bonds, salt bridges, and rigid secondary components in M3 led to an enhanced overall rigidity, boosting the thermostability. While enhanced long-range negative interactions affected some key residues in the catalytic channels, improving the catalytic efficiency. For application, M3 showed superiority with higher dry matter digestibility (1.49 folds; 80.3 % vs. 53.9 %) in simulated gastrointestinal system, together with more reduction of filtration time (1.55 folds; 22.2 % vs. 14.3 %) and viscosity (2.37 folds; 10.2 % vs. 4.3 %) during malting, comparing with the WT. Furthermore, the strongest synergistic effects were found between xylanase and M3, among all (3-glucanases tested. All results verified M3 as an efficient (3-glucanase for grain processing industry.

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