文献类型：期刊文献

英文题名：Discovery of Natural α-Glucosidase Inhibitors from Hericium erinaceus Through Integrated Isolation, Structural Characterization, In Vitro Evaluation, and Molecular Dynamics Simulations

作者：Miao, Xianxian[1];Kong, Xiangming[2];Shang, Xiaodong[1];Yang, Yan[1];Han, Wei[2];Zhang, Jingsong[1];Feng, Na[1]

机构：[1]Shanghai Acad Agr Sci, Inst Edible Fungi, Shanghai 201403, Peoples R China;[2]East China Univ Sci & Technol, Engn Res Ctr Pharmaceut Proc Chem, Shanghai Key Lab New Drug Design, Sch Pharm,Minist Educ, Shanghai 200237, Peoples R China

年份：2026

卷号：31

期号：10

外文期刊名：MOLECULES

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001775011800001)】；

基金：This research was funded by Agriculture Research System of Shanghai, China (grant number 202509) and SAAS Program for Excellent Research Team (grant numbers 2022003 and 2022001).

语种：英文

外文关键词：Hericium erinaceus; isoindolin-1-one compounds; alpha-glucosidase activity assay; molecular dynamics simulation; surface plasmon resonance assay

摘要：Recognized for its dual nutritional and therapeutic value, the fungus Hericium erinaceus is increasingly acknowledged as a rich resource of naturally derived alpha-glucosidase inhibitors. In this study, eight compounds were isolated from H. erinaceus, including three novel compounds designated as erinacerins X-Z (1, 2, and 6). Their absolute configurations were definitively elucidated using a combination of NMR, HR-MS, and ECD calculations. Furthermore, an integrated screening strategy combining molecular docking, molecular dynamics (MD) simulations, and surface plasmon resonance (SPR) analysis identified two isoindolin-1-ones (2 and 3) as potent naturally derived alpha-glucosidase inhibitors. Notably, in vitro testing established compounds 2 and 3 as robust alpha-glucosidase inhibitors, affording IC50 values of 17.80 +/- 1.03 mu M and 19.50 +/- 1.33 mu M, respectively. MD simulations revealed that electrostatic interactions and van der Waals forces are the primary drivers of this intermolecular association. These findings were further corroborated by SPR analysis, which quantified their high-affinity binding kinetics to the enzyme. Overall, this combined approach establishes a solid foundation for the discovery and development of natural alpha-glucosidase inhibitors from H. erinaceus.