AUTHOR=Cui Xiang , Deng Shanshan , Li Guoyin , Zhang Yunxia , Wang Lining , Wu Changjing , Deng Yanru 

TITLE=Butenolide derivatives from Aspergillus terreus selectively inhibit butyrylcholinesterase

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 10 - 2022

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.1063284

DOI=10.3389/fchem.2022.1063284

ISSN=2296-2646

ABSTRACT=Two undescribed butenolide derivatives, asperteretal J (1) and K (2), together with thirteen known ones (3–15) were isolated from an endophytic fungus Aspergillus terreus SGP-1 which’s fermentation product exhibited selective inhibitory activity toward butyrylcholinesterase (BChE). The structures of new compounds were elucidated by HR-MS and NMR data, and the absolute configurations were determined by specific optical rotation comparison. All compounds were evaluated for cholinesterase inhibitory effects with galantamine as positive control. Compounds 4–8 selectively inhibited butyrylcholinesterase with IC50 values of 18.4–45.8 µM in competitive manners with Ki values of 12.3–38.2 µM. The structure-activity relationship was discussed. Molecular docking and dynamic simulation of inhibitor-enzyme complex were performed to better understand the interactions.