Recognition of bioactive saponins from Polygonatum based on UPLC-QTOF/MS and molecular docking

IF 5.6 1区化学 Q1 CHEMISTRY, ANALYTICAL

Talanta Pub Date : 2025-07-05 DOI:10.1016/j.talanta.2025.128485

Yunyun Zheng , Bingge Liu , Xiaojiang Wang , Xiaorui Wu , Pei Wang , Heng Sun , Yini Fu , Kouadio Jean Eric-Parfait Kouame , Xingqian Ye , Jianle Chen

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Abstract

Saponins are one of the main active ingredients in Polygonatum. This study aimed to identify Polygonatum saponins with superior biological properties from four species and screen for saponin compounds with high bioactivities. The results indicated that saponins content and bioactivity varied by species, especially PK, which demonstrated superior performance in both yield (extraction yield = 2.43 %, purification yield = 9.86 %) and bioactivities. Specifically, the IC₅₀ values for α-amylase and α-glucosidase were 0.877 mg/mL and 0.747 mg/mL, respectively. UPLC-QTOF/MS analysis further identified three saponins in PK, namely Sibiricoside B, Kingianoside C, and Kingianoside H, which demonstrated remarkable antioxidant activity in vitro. Molecular docking analyses revealed that Sibiricoside B (−8.051 kcal/mol) and Kingianoside H (−7.757 kcal/mol) exhibited significantly lower binding energies and shorter hydrogen bond distances compared to acarbose (−7.641 kcal/mol). These findings suggest that Sibiricoside B and Kingianoside H may serve as promising candidates for the development of natural inhibitors targeting type 2 diabetes mellitus, as well as potential active components in functional foods. Furthermore, all these findings also provide a basis for the valorization of Polygonatum species as natural resources, highlighting their potential to develop novel natural antioxidants and functional food ingredients.

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基于UPLC-QTOF/MS和分子对接的黄精生物活性皂苷识别

皂苷是黄精的主要活性成分之一。本研究旨在从四种黄精中鉴定出具有优良生物学特性的皂苷类化合物，并筛选具有较高生物活性的皂苷类化合物。结果表明，不同种属植物的总皂苷含量和生物活性存在差异，其中以PK为代表，其提取率为2.43%，纯化率为9.86%。其中α-淀粉酶和α-葡萄糖苷酶的IC50值分别为0.877 mg/mL和0.747 mg/mL。UPLC-QTOF/MS分析进一步鉴定出三种皂苷，分别为Sibiricoside B、Kingianoside C和Kingianoside H，它们在体外表现出显著的抗氧化活性。分子对接分析表明，与阿卡波糖（- 7.641 kcal/mol）相比，Sibiricoside B （- 8.051 kcal/mol）和Kingianoside H （- 7.757 kcal/mol）具有更低的结合能和更短的氢键距离。这些发现表明，Sibiricoside B和Kingianoside H可能是开发针对2型糖尿病的天然抑制剂的有希望的候选者，以及功能食品中的潜在活性成分。此外，这些研究结果也为黄精作为天然资源的价值增值提供了基础，突出了其在开发新型天然抗氧化剂和功能性食品成分方面的潜力。

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来源期刊

Talanta 化学-分析化学

CiteScore

12.30

自引率

4.90%

发文量

861

审稿时长

29 days

期刊介绍： Talanta provides a forum for the publication of original research papers, short communications, and critical reviews in all branches of pure and applied analytical chemistry. Papers are evaluated based on established guidelines, including the fundamental nature of the study, scientific novelty, substantial improvement or advantage over existing technology or methods, and demonstrated analytical applicability. Original research papers on fundamental studies, and on novel sensor and instrumentation developments, are encouraged. Novel or improved applications in areas such as clinical and biological chemistry, environmental analysis, geochemistry, materials science and engineering, and analytical platforms for omics development are welcome. Analytical performance of methods should be determined, including interference and matrix effects, and methods should be validated by comparison with a standard method, or analysis of a certified reference material. Simple spiking recoveries may not be sufficient. The developed method should especially comprise information on selectivity, sensitivity, detection limits, accuracy, and reliability. However, applying official validation or robustness studies to a routine method or technique does not necessarily constitute novelty. Proper statistical treatment of the data should be provided. Relevant literature should be cited, including related publications by the authors, and authors should discuss how their proposed methodology compares with previously reported methods.