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咖啡豆醇类似物的研究:对 -葡萄糖苷酶的抑制作用及分子对接。

Cafestol analogues from : inhibition and molecular docking to -glucosidase.

机构信息

Department of Chemical Technology, Ho Chi Minh City University of Technology and Education, Ho Chi Minh City, Vietnam.

Department of Chemistry, Ho Chi Minh City University of Education, Ho Chi Minh City, Vietnam.

出版信息

Nat Prod Res. 2024 Jan-Feb;38(3):379-385. doi: 10.1080/14786419.2022.2123479. Epub 2022 Sep 12.

DOI:10.1080/14786419.2022.2123479
PMID:36094050
Abstract

A new cafestol-type diterpenoid, 5-hydroxy-2-oxocafestol named coffecanepholide C () along with three known diterpenoids including cafestol , tricalysiolide A () and atractyligenin () were identified from the trunks collected at Lam Dong province, Vietnam. Their structures were elucidated by HRESIMS and NMR spectroscopic analysis (H, C, COSY, HSQC, HMBC, and NOESY NMR) as well as compared with data in the literature. Upon evaluation of the -glucosidase inhibitory activity, compound (IC = 142.0 ± 0.2 µM) and compound (IC = 286.2 ± 1.2 µM) exhibited activity against -glucosidase, while structures and showed no activity. Furthermore, the docking simulations revealed that the carbonyl groups of compounds and formed hydrogen bonds with Lys506 residue at the enzyme pocket, which may induce the -glucosidase inhibitory activity.

摘要

一种新的咖啡醇型二萜,5-羟基-2-氧代咖啡醇命名为咖啡坎内酚 C (),以及三种已知的二萜,包括咖啡醇、三萜醇 A ()和苍术苷元 (),从越南林同省采集的树干中分离得到。它们的结构通过高分辨率质谱和 NMR 波谱分析(H、C、COSY、HSQC、HMBC 和 NOESY NMR)以及与文献数据进行比较来阐明。在评估 -葡萄糖苷酶抑制活性时,化合物 (IC = 142.0 ± 0.2 μM)和化合物 (IC = 286.2 ± 1.2 μM)对 -葡萄糖苷酶表现出活性,而化合物 和 则没有活性。此外,对接模拟表明,化合物 和 的羰基与酶口袋中的 Lys506 残基形成氢键,这可能诱导 -葡萄糖苷酶抑制活性。

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Development of White Cabbage, Coffee, and Red Onion Extracts as Natural Phosphodiesterase-4B (PDE4B) Inhibitors for Cognitive Dysfunction: and Studies.开发白菜、咖啡和红洋葱提取物作为治疗认知功能障碍的天然磷酸二酯酶-4B(PDE4B)抑制剂: 及 研究。
Adv Pharmacol Pharm Sci. 2024 May 21;2024:1230239. doi: 10.1155/2024/1230239. eCollection 2024.