倍半萜
细胞毒性
化学
紫茎泽兰
菊科
萜烯
注释
生物
体外
生物化学
立体化学
植物
生物信息学
作者
Jiho Lee,Jinyoung Park,Juyeol Kim,Birang Jeong,Seong Yeon Choi,Hyeon Seok Jang,Heejung Yang
出处
期刊:ACS omega
[American Chemical Society]
日期:2020-09-09
卷期号:5 (37): 23989-23995
被引量:13
标识
DOI:10.1021/acsomega.0c03270
摘要
Small Molecular Accurate Recognition Technology (SMART 2.0) has recently been introduced as a NMR-based machine learning tool for the discovery and characterization of natural products. We attempted targeted isolation of sesquiterpene lactones from Eupatorium fortunei with the aid of structural annotation by SMART 2.0 and chemical profiling. Eight germacrene-type (1-7 and 10) and two eudesmane-type sesquiterpene lactones (8 and 9) were isolated from the whole plant of Eupatorium fortunei. With the guidance of the results of the subfractions from E. fortunei obtained by SMART 2.0, their cytotoxic activities were evaluated against five cancer cells (SKOV3, A549, PC3, HEp-2, and MCF-7). Compounds 4 and 8 exhibited IC50 values of 3.9 ± 1.2 and 3.9 ± 0.6 μM against prostate cancer cells, PC3, respectively. Compound 7 showed good cytotoxicity with IC50 values of 5.8 ± 0.1 μM against breast cancer cells, MCF-7. In the present study, the rapid annotation of the mixture of compounds in a fraction by the NMR-based machine learning tool helped the targeted isolation of bioactive compounds from natural products.
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