Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, Jeoungeup, Jeollabuk-do 56212, Korea.
College of Pharmacy, Chungnam National University, Daejeon 34134, Korea.
Molecules. 2017 Aug 30;22(9):1432. doi: 10.3390/molecules22091432.
A new compound , 5-methoxy-2,5,7,4'-tetrahydroxy-coumaronochromone, along with seven known compounds (-), were isolated from using open column chromatography. Their structures were established based on an analysis of 1D and 2D NMR, and MS spectra. Among these, two compounds and showed inhibitory activity on soluble epoxide hydrolase (sEH) at a concentration below 50 μM. The respective competitive () and mixed () inhibitors were revealed to have values of 21.0 ± 0.8 and 14.5 ± 1.5 μM, based on the Dixon plot. The potential inhibitor () was visually presented in a predicted binding pose in the receptor by molecular docking. Additionally, molecular dynamics were performed for a detailed understanding of their complex by Gromacs 4.6.5 package.
一种新的化合物，5-甲氧基-2,5,7,4'-四羟基-对香豆素酮，以及 7 种已知的化合物（-），从 中通过开放柱层析分离得到。它们的结构是基于 1D 和 2D NMR 和 MS 光谱分析确定的。其中，两种化合物 和 对可溶性环氧化物水解酶（sEH）的抑制活性在 50 μM 以下。根据 Dixon 图，相应的竞争性（）和混合（）抑制剂的 值分别为 21.0 ± 0.8 和 14.5 ± 1.5 μM。通过分子对接，将潜在抑制剂（）在受体中以预测的结合构象直观地呈现出来。此外，还使用 Gromacs 4.6.5 软件包进行了分子动力学，以更详细地了解它们的复合物。
