School of Pharmaceutical Sciences, Guangzhou University of Chinese Medicine, Guangzhou, 510006, P. R. China.
The First Compulsory Isolated Detoxification Center of Shenzhen, Municipal Bureau of Justice, Shenzhen, 518024, P. R. China.
Chem Biodivers. 2023 Jun;20(6):e202300301. doi: 10.1002/cbdv.202300301. Epub 2023 May 17.
Two new indole diketopiperazine alkaloids (IDAs), (+)19-epi-sclerotiamide (1) and (-)19-epi-sclerotiamide (2), along with 13 known analogs (3-15), were isolated from a soft coral-associated epiphytic fungus Aspergillus versicolor CGF 9-1-2. The structures of two new compounds were established based on the combination of HR-ESI-MS, 1D and 2D NMR spectroscopy, optical rotation measurements and quantum chemical C-NMR, the absolute configurations were determined by experimental and electronic circular dichroism (ECD) calculations. The results of molecular docking showed that all the compounds had a good binding with TDP1, TDP2, TOP1, TOP2, Ache, NLRP3, EGFR, EGFR L858R, EGFR T790M and EGFR T790/L858. Biological evaluation of compounds 3, 6, 8, 11 showed that 3 exerted a strong inhibitory effect on TDP2 with a rate of 81.72 %.
从一株与软珊瑚共生的附生真菌 Aspergillus versicolor CGF 9-1-2 中分离得到了两个新的吲哚二酮哌嗪生物碱 (IDAs)，(+)19-表-栓菌胺 (1) 和 (-)19-表-栓菌胺 (2)，以及 13 个已知类似物 (3-15)。基于高分辨电喷雾质谱 (HR-ESI-MS)、1D 和 2D NMR 光谱、旋光度测量和量子化学 C-NMR 的组合，确定了两个新化合物的结构，通过实验和电子圆二色性 (ECD) 计算确定了绝对构型。分子对接结果表明，所有化合物均与 TDP1、TDP2、TOP1、TOP2、Ache、NLRP3、EGFR、EGFR L858R、EGFR T790M 和 EGFR T790/L858 具有良好的结合能力。化合物 3、6、8、11 的生物活性评价结果表明，化合物 3 对 TDP2 的抑制率为 81.72%。
