Isolation, Characterization, and Structure–Activity Relationship Analysis of Abietane Diterpenoids from Callicarpa bodinieri as Spleen Tyrosine Kinase Inhibitors,Journal of Natural Products

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Isolation, Characterization, and Structure–Activity Relationship Analysis of Abietane Diterpenoids from Callicarpa bodinieri as Spleen Tyrosine Kinase Inhibitors
Journal of Natural Products ( IF 3.3 ) Pub Date : 2018-03-26 00:00:00 , DOI: 10.1021/acs.jnatprod.7b01082
Jun-Bo Gao _{1,

2,

3} , Shuang-Jing Yang ₁ , Zi-Ru Yan ₂ , Xing-Jie Zhang ₁ , De-Bing Pu ₁ , Li-Xia Wang ₁ , Xiao-Li Li ₁ , Rui-Han Zhang ₁ , Wei-Lie Xiao _{1,

2}

Affiliation

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 IC₅₀ 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.

中文翻译：

脾脏酪氨酸激酶抑制剂Callicarpa bodinieri的Abietane二萜类化合物的分离，表征及构效关系分析

属于Callicarpa属的物种传统上在中药中用于治疗炎症，风湿病和疼痛。叶和枝条的调查紫珠导致的九个新松香烷二萜类化合物，bodinieric酸的隔离A-I（1 - 9），具有六个已知化合物（沿10 - 15）。1 – 9的结构根据对它们的HRESIMS和NMR数据的解释以及ECD计算对它们进行了阐明。为了探索该植物对免疫介导的疾病的潜在治疗靶标，确定了获得的分离物对13种激酶的抑制活性。八个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 ₅₀值分别为7.2和10.7μM。此外，还通过分子对接和3D-QSAR药效团模型分析了该支架的初步构效关系。

更新日期：2018-03-26

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