LC/MS-Based Metabolomics Reveals Chemical Variations of Two Broccoli Varieties in Relation to Their Anticholinesterase Activity: In vitro and In silico Studies

IF 3.1 2区 农林科学 Q2 CHEMISTRY, APPLIED Plant Foods for Human Nutrition Pub Date : 2024-04-12 DOI:10.1007/s11130-024-01161-2
Rana M. Ibrahim, Riham A. El-Shiekh, Osama G. Mohamed, Ahmed A. Al-Karmalawy, Ashootosh Tripathi, Passent M. Abdel-Baki
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Abstract

Broccoli is commonly consumed as food and as medicine. However, comprehensive metabolic profiling of two broccoli varieties, Romanesco broccoli (RB) and purple broccoli (PB), in relation to their anticholinergic activity has not been fully disclosed. A total of 110 compounds were tentatively identified using UPLC-Q-TOF-MS metabolomics. Distinctively different metabolomic profiles of the two varieties were revealed by principal component analysis (PCA). Furthermore, by volcano diagram analysis, it was found that PB had a significantly higher content of phenolic acids, flavonoids, and glucosinolates, indicating the different beneficial health potentials of PB that demonstrated higher antioxidant and anticholinergic activities. Moreover, Pearson’s correlation analysis revealed 18 metabolites, mainly phenolic and sulfur compounds, as the main bioactive. The binding affinity of these biomarkers to the active sites of acetyl- and butyryl-cholinesterase enzymes was further validated using molecular docking studies. Results emphasize the broccoli significance as a functional food and nutraceutical source and highlight its beneficial effects against Alzheimer’s disease.

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基于 LC/MS 的代谢组学揭示了两个西兰花品种的化学变异与其抗胆碱酯酶活性的关系:体外和硅学研究
西兰花通常作为食物和药物食用。然而,有关两个西兰花品种--罗曼尼西兰花(RB)和紫西兰花(PB)--的抗胆碱能活性的全面代谢谱分析尚未完全披露。利用 UPLC-Q-TOF-MS 代谢组学方法初步鉴定了 110 种化合物。主成分分析(PCA)显示了两个品种截然不同的代谢组学特征。此外,通过火山图分析发现,酚酸、黄酮类化合物和葡萄糖苷酸含量明显较高,这表明枸杞子具有不同的有益健康的潜力,表现出较高的抗氧化和抗胆碱能活性。此外,皮尔逊相关分析表明,18 种代谢物(主要是酚类和硫化合物)具有主要的生物活性。分子对接研究进一步验证了这些生物标记物与乙酰胆碱酯酶和丁酰胆碱酯酶活性位点的结合亲和力。研究结果强调了西兰花作为功能性食品和营养保健品来源的重要性,并突出了它对阿尔茨海默氏症的有益作用。
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来源期刊
Plant Foods for Human Nutrition
Plant Foods for Human Nutrition 工程技术-食品科技
CiteScore
6.80
自引率
7.50%
发文量
89
审稿时长
12-24 weeks
期刊介绍: Plant Foods for Human Nutrition (previously Qualitas Plantarum) is an international journal that publishes reports of original research and critical reviews concerned with the improvement and evaluation of the nutritional quality of plant foods for humans, as they are influenced by: - Biotechnology (all fields, including molecular biology and genetic engineering) - Food science and technology - Functional, nutraceutical or pharma foods - Other nutrients and non-nutrients inherent in plant foods
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