Gao Ying, Frank Marian, Teusch Nicole, Woschko Dennis, Janiak Christoph, Mándi Attila, Kurtán Tibor, Hartmann Rudolf, Schiedlauske Katja, van Geelen Lasse, Kalscheuer Rainer, Kaiser Jesko, Gertzen Christoph G W, Gohlke Holger, Wang Bin-Gui, Proksch Peter, Liu Zhen
Key Laboratory of Study and Discovery of Small Targeted Molecules of Hunan Province, School of Medicine, Hunan Normal University, Changsha, China.
Institute of Pharmaceutical Biology and Biotechnology, Heinrich Heine University, Düsseldorf, Germany.
Front Microbiol. 2024 Sep 27;15:1458622. doi: 10.3389/fmicb.2024.1458622. eCollection 2024.
Three sulfur-containing alkaloids aplospojaveedins A-C (1-3) with a hitherto undescribed carbon skeleton comprising octahy-dronaphthalene, , -unsaturated lactam and glycine-cysteine moieties were isolated from . Their structures were elucidated by 1D and 2D NMR spectroscopy, HR-MS, X-ray diffraction analysis, DFT-NMR and TDDFT-ECD calculations. A plausible biosynthetic pathway and putative targets are described. The blind docking suggested that 1-3 may have functional effects on several putative targets such as the GPCR cannabinoid receptor 2 or the integrin 51 complex.
从……中分离出三种含硫生物碱阿普洛波贾维丁A - C（1 - 3），其具有迄今未描述的碳骨架，包含八氢萘、α,β - 不饱和内酰胺和甘氨酸 - 半胱氨酸部分。通过一维和二维核磁共振光谱、高分辨质谱、X射线衍射分析、密度泛函理论 - 核磁共振和含时密度泛函理论 - 电子圆二色光谱计算确定了它们的结构。描述了一个合理的生物合成途径和假定靶点。分子对接表明1 - 3可能对几种假定靶点如G蛋白偶联大麻素受体2或整合素α5β1复合物具有功能作用。
