拉蒂烷和异贝壳杉烷二萜类化合物来自卫矛属植物和活性成分的靶标预测。
Lathyrane and ent-isopimarane diterpenoids from Euphorbia wallichii and target prediction of active ingredient.
机构信息
Institute of Structural Pharmacology & TCM Chemical Biology, Fujian Key Laboratory of Chinese Materia Medica, College of Pharmacy, Fujian University of Traditional Chinese Medicine, Fuzhou, 350122, China.
Wuya College of Innovation, Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang, 110016, China.
出版信息
Phytochemistry. 2024 Dec;228:114256. doi: 10.1016/j.phytochem.2024.114256. Epub 2024 Aug 23.
Fourteen undescribed diterpenoids, including eleven lathyrane diterpenoids wallathyanes A-K (1-11) and three ent-isopimarane diterpenoids wallisopiranes A-C (12-14), together with fourteen known analogues 15-28, were obtained from the whole plant of Euphorbia wallichii. Their chemical structures were elucidated by spectroscopic data analysis, experimental electronic circular dichroism measurements, and X-ray crystallography. Bioactivity screening indicated that compound 2 exhibited an inhibitory effect on NO generation in LPS-stimulated RAW264.7 macrophage cells with an IC value of 4.76 ± 1.08 μM. The network pharmacology and molecular docking studies also revealed that compound 2 can bind with the potential targets GRB, AKT1, MAPK1, MAPK14, HSP90AA1, PIK3R1, PIK3CB, PRKACA, SRC, CASP3, RXRA, PTPNA11, ZAP70, and PRKC of inflammation.
从大飞扬Euphorbia wallichii 全株中分离得到 14 个新二萜类化合物，包括 11 个拉蒂烷二萜类化合物 wallathyanes A-K（1-11）和 3 个异-对-二萜类化合物 wallisopiranes A-C（12-14），以及 14 个已知类似物 15-28。通过光谱数据分析、实验电子圆二色谱测量和 X 射线晶体学阐明了它们的化学结构。生物活性筛选表明，化合物 2 对 LPS 刺激的 RAW264.7 巨噬细胞中 NO 生成具有抑制作用，IC 值为 4.76±1.08μM。网络药理学和分子对接研究还表明，化合物 2 可以与炎症的潜在靶点 GRB、AKT1、MAPK1、MAPK14、HSP90AA1、PIK3R1、PIK3CB、PRKACA、SRC、CASP3、RXRA、PTPNA11、ZAP70 和 PRKC 结合。
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