Herbal Medicine Research Centre, Institute for Medical Research, National Institutes of Health, No. 1 Jalan Setia Murni U13/52, Seksyen U13, Setia Alam, 40170 Shah Alam, Selangor, Malaysia.
Herbal Medicine Research Centre, Institute for Medical Research, National Institutes of Health, No. 1 Jalan Setia Murni U13/52, Seksyen U13, Setia Alam, 40170 Shah Alam, Selangor, Malaysia.
Fitoterapia. 2024 Jun;175:105958. doi: 10.1016/j.fitote.2024.105958. Epub 2024 Apr 9.
In our quest to discover advanced glycation end products (AGEs) inhibitors from Clinacanthus nutans (Burm.f.) Lindau leaves, we conducted a bioactivity-based molecular networking. This approach integrates LC-MS profiling and in vitro antiglycation data to predict bioactive compounds. We began by screening three extracts: 100% ethanol, 70% ethanol and 100% water alongside the in vitro antioxidant activity, total phenolics content (TPC) and schaftoside content. Among these extracts, 100% ethanol extract exhibited the highest total AGEs inhibition effects (IC = 80.18 ± 11.6 μg/mL), DPPH scavenging activity (IC = 747.40 ± 10.30 μg/mL) and TPC (26.54 ± 2.09 μg GAE /mg extract). Intriguingly, 100% ethanol extract contained the lowest amount of schaftoside, suggesting the involvement of other phytochemicals in the antiglycation effects. The molecular networking and in silico structural annotations of 401 LC-MS features detected in the fractions from 100% ethanol extract predicted 21 bioactive compounds (p < 0.05, r > 0.90), including several C carotenoids, alkaloids containing tetrapyrrole structures and fatty acids. On the contrary, all phenolics showed weak correlations with antiglycation effects. These predictions were further validated in vitro, where carotenoid lutein showed half maximal inhibitory concentration, IC = 96 ± 8 μM and selected flavonoid-C-glycosides exhibited weaker inhibitions (IC between 568 and 1922 μM). Notably, lutein content was higher in freeze-dried leaves (12.42 ± 0.82 mg/100 g) than oven-dried, although the former was associated with elevated mercury levels. In summary, C. nutans exhibited potential antiglycation and antioxidant activity, and lutein was identified as the main bioactive principle.
在从大苞菊（Clinacanthus nutans（Burm.f.）Lindau）叶中寻找晚期糖基化终产物（AGEs）抑制剂的过程中，我们进行了基于生物活性的分子网络分析。这种方法结合了 LC-MS 分析和体外抗糖化数据，以预测生物活性化合物。我们首先筛选了三种提取物：100%乙醇、70%乙醇和 100%水，同时还评估了它们的体外抗氧化活性、总酚含量（TPC）和 schaftoside 含量。在这些提取物中，100%乙醇提取物表现出最高的总 AGE 抑制效果（IC=80.18±11.6μg/mL）、DPPH 清除活性（IC=747.40±10.30μg GAE/mg 提取物）和 TPC（26.54±2.09μg GAE/mg 提取物）。有趣的是，100%乙醇提取物中 schaftoside 的含量最低，这表明其他植物化学物质可能参与了抗糖化作用。从 100%乙醇提取物的馏分中检测到的 401 个 LC-MS 特征的分子网络和计算机模拟结构注释预测了 21 种生物活性化合物（p<0.05，r>0.90），包括几种 C 类胡萝卜素、含有四吡咯结构的生物碱和脂肪酸。相反，所有酚类物质与抗糖化作用的相关性均较弱。这些预测在体外进一步得到了验证，其中类胡萝卜素叶黄素的半最大抑制浓度（IC）为 96±8μM，而选定的黄酮-C-糖苷的抑制作用较弱（IC 在 568 和 1922μM 之间）。值得注意的是，冻干叶中的叶黄素含量（12.42±0.82mg/100g）高于烘干叶，尽管前者与汞含量升高有关。综上所述，大苞菊表现出潜在的抗糖化和抗氧化活性，叶黄素被鉴定为主要的生物活性成分。
