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Isolation, Bioactivity, and Molecular Docking of a Rare Gastrodin Isocitrate and Diverse Parishin Derivatives from Gastrodia elata Blume
ACS Omega ( IF 3.7 ) Pub Date : 2024-03-14 , DOI: 10.1021/acsomega.4c00436
Jie Zhou 1 , Jia-Qian Chen 1 , Shilin Gong 1 , Yu-Juan Ban 1 , Li Zhang 1 , Ying Liu 2 , Jian-Lin Wu 1 , Na Li 1
Affiliation  

Gastrodia elata Blume (G. elata) is a well-known medicine food homology plant widely used in treating neurological disorders such as Alzheimer’s disease (AD). Here, undiscovered gastrodin derivatives were systematically studied. Seven novel gastrodin derivatives (17), including a unique gastrodin isocitrate (1) and six differently substituted parishin derivatives (27), were isolated. Structural identification was mainly based on 1D and 2D NMR data, high-resolution ESI-MS data, and HPLC analysis. Notably, the stereochemistry of 1 was further elucidated by ECD calculations. Compounds 1 and 6 showed neuroprotective effects on the H2O2-induced PC12 cell injury model. Molecular docking analysis exhibited that 1 and 6 had good affinities with three popular AD-related targets. These findings not only enriched the chemical diversity but also revealed potential active components in G. elata.

中文翻译:


天麻中稀有天麻素异柠檬酸酯和多种帕辛衍生物的分离、生物活性和分子对接



天麻G. elata )是一种著名的药食同源植物,广泛用于治疗阿尔茨海默病(AD)等神经系统疾病。在这里,系统地研究了未被发现的天麻素衍生物。分离出七种新型天麻素衍生物 ( 17 ),包括独特的天麻素异柠檬酸酯 ( 1 ) 和六种不同取代的 parishin 衍生物 ( 27 )。结构鉴定主要基于一维和二维NMR数据、高分辨率ESI-MS数据和HPLC分析。值得注意的是, 1的立体化学通过 ECD 计算得到了进一步阐明。化合物16对H 2 O 2诱导的PC12细胞损伤模型显示出神经保护作用。分子对接分析表明16与三个流行的AD相关靶点具有良好的亲和力。这些发现不仅丰富了G. elata的化学多样性,而且揭示了G. elata潜在的活性成分。
更新日期:2024-03-14
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