Three undescribed isosteroidal alkaloids from the bulbs of Fritillaria ussuriensis maxim: Anti-inflammatory activities, docking studies and molecular dynamic

IF 2.5 3区医学 Q3 CHEMISTRY, MEDICINAL

Fitoterapia Pub Date : 2024-10-10 DOI:10.1016/j.fitote.2024.106246

Dong-Xv Lu , Lei-Xin Zhuang , Peng Jiang , Yan-Ying Li , Yi-Qiang Zhang , Yu-Meng Luo , Juan Pan , Zhi-Chao Hao , Wei Guan , Qing-Shan Chen , Li-Li Zhang , Hai-Xue Kuang , Yan Liu , Bing-You Yang

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Abstract

Three undescribed isosteroidal alkaloids (1–3), along with two known ones (4, 5) were isolated from the bulbs of Fritillaria ussuriensis Maxim, their structures were established by comprehensive analyses of the 1D, 2D-NMR and HR-ESI-MS data. Meanwhile, LPS-activated RAW 264.7 macrophages were used to determine the potential anti-inflammatory activity of all the alkaloids in vitro. Among them, compounds 1 and 4 showed significant inhibitory effects against LPS-induced NO production with IC₅₀ values of 7.79 μM and 11.22 μM, respectively. Compounds 1 and 4 were performed between molecular docking with TLR4/MD2. Based on the results of cell experiments and binding affinities, compound 1 (UG) was chosen for molecular dynamic analysis together with the TLR4/MD2 protein.

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从 Fritillaria ussuriensis maxim 的鳞茎中提取的三种未被描述的异甾体生物碱：抗炎活性、对接研究和分子动力学

通过一维、二维核磁共振和 HR-ESI-MS 数据的综合分析，从 Fritillaria ussuriensis Maxim 的鳞茎中分离出了三种未被描述的异甾体生物碱（1-3）和两种已知生物碱（4、5），并确定了它们的结构。同时，利用 LPS 激活的 RAW 264.7 巨噬细胞来测定所有生物碱的体外潜在抗炎活性。其中，化合物 1 和 4 对 LPS 诱导的 NO 生成有显著的抑制作用，IC50 值分别为 7.79 μM 和 11.22 μM。化合物 1 和 4 与 TLR4/MD2 进行了分子对接。根据细胞实验结果和结合亲和力，选择化合物 1（UG）与 TLR4/MD2 蛋白一起进行分子动力学分析。

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来源期刊

Fitoterapia 医学-药学

CiteScore

5.80

自引率

2.90%

发文量

198

审稿时长

1.5 months

期刊介绍： Fitoterapia is a Journal dedicated to medicinal plants and to bioactive natural products of plant origin. It publishes original contributions in seven major areas: 1. Characterization of active ingredients of medicinal plants 2. Development of standardization method for bioactive plant extracts and natural products 3. Identification of bioactivity in plant extracts 4. Identification of targets and mechanism of activity of plant extracts 5. Production and genomic characterization of medicinal plants biomass 6. Chemistry and biochemistry of bioactive natural products of plant origin 7. Critical reviews of the historical, clinical and legal status of medicinal plants, and accounts on topical issues.