Key Laboratory of Medicinal Chemistry for Natural Resource, Ministry of Education and Yunnan Province, School of Chemical Science and Technology , Yunnan University , Kunming , Yunnan 650091 , People's Republic of China.
State Key Laboratory of Phytochemistry and Plant Resources in West China , Kunming Institute of Botany, Chinese Academy of Sciences , Kunming 650201 , People's Republic of China.
J Nat Prod. 2018 Apr 27;81(4):998-1006. doi: 10.1021/acs.jnatprod.7b01082. Epub 2018 Mar 26.
Species belonging to the genus Callicarpa are used traditionally in Chinese medicine for the treatment of inflammation, rheumatism, and pain. Investigation of the leaves and twigs of Callicarpa bodinieri resulted in the isolation of nine new abietane diterpenoids, bodinieric acids A-I (1-9), along with six known compounds (10-15). The structures of 1-9 were elucidated on the basis of the interpretation of their HRESIMS and NMR data and by ECD calculations. To explore the potential therapeutic target of this plant for immune-mediated disease, the inhibitory activities of the isolates obtained were determined against 13 kinase enzymes. Eight compounds exhibited moderate inhibitory effects on spleen tyrosine kinase (SYK), and the IC values of compounds 2 and 6 were 7.2 and 10.7 μM, respectively. In addition, a preliminary structure-activity relationship of this scaffold was analyzed with both molecular docking and a 3D-QSAR pharmacophore model.
属于紫珠属的植物种在传统中医中用于治疗炎症、风湿和疼痛。对黑珠的叶和小枝进行研究，得到了 9 个新的扁柏烷二萜，即 bodinieric 酸 A-I（1-9），以及 6 个已知化合物（10-15）。根据它们的 HRESIMS 和 NMR 数据以及 ECD 计算的解释，确定了 1-9 的结构。为了探索该植物在免疫介导性疾病方面的潜在治疗靶点，对获得的分离物进行了对 13 种激酶酶的抑制活性测定。有 8 种化合物对脾酪氨酸激酶（SYK）表现出中等抑制作用，化合物 2 和 6 的 IC 值分别为 7.2 和 10.7 μM。此外，还通过分子对接和 3D-QSAR 药效团模型对该支架进行了初步的构效关系分析。
