Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771 Athens, Greece.
Molecules. 2023 Jun 25;28(13):4986. doi: 10.3390/molecules28134986.
Antioxidants play a significant role in human health, protecting against a variety of diseases. Therefore, the development of products with antioxidant activity is becoming increasingly prominent in the human lifestyle. New antioxidant drinks containing different percentages of pomegranate, blackberries, red grapes, and aronia have been designed, developed, and manufactured by a local industry. The comprehensive characterization of the drinks' constituents has been deemed necessary to evaluate their bioactivity. Thus, LC-qTOFMS has been selected, due to its sensitivity and structure identification capability. Both data-dependent and -independent acquisition modes have been utilized. The data have been treated according to a novel, newly designed workflow based on MS-DIAL and MZmine for suspect, as well as target screening. The classical MS-DIAL workflow has been modified to perform suspect and target screening in an automatic way. Furthermore, a novel methodology based on a compiled bioactivity-driven suspect list was developed and expanded with combinatorial enumeration to include metabolism products of the highlighted metabolites. Compounds belonging to ontologies with possible antioxidant capacity have been identified, such as flavonoids, amino acids, and fatty acids, which could be beneficial to human health, revealing the importance of the produced drinks as well as the efficacy of the new in-house developed workflow.
抗氧化剂在人类健康中起着重要作用，可预防多种疾病。因此，具有抗氧化活性的产品的开发在人类生活方式中变得越来越突出。当地的一家企业设计、开发和生产了含有不同百分比石榴、黑莓、红葡萄和黑果腺肋花楸的新型抗氧化饮料。为了评估其生物活性，有必要对饮料成分进行全面表征。因此，由于其灵敏度和结构鉴定能力，选择了 LC-qTOFMS。同时使用了数据依赖和非依赖采集模式。根据基于 MS-DIAL 和 MZmine 的新型、新设计的工作流程对数据进行处理，用于可疑物和目标物筛选。对经典的 MS-DIAL 工作流程进行了修改，以便以自动方式进行可疑物和目标物筛选。此外，还开发并扩展了一种基于活性驱动的可疑物列表的新方法，通过组合枚举将其包括高亮代谢物的代谢产物。已经鉴定出属于可能具有抗氧化能力的类别的化合物，如类黄酮、氨基酸和脂肪酸，这对人类健康有益，揭示了所生产饮料的重要性以及新的内部开发工作流程的功效。
