背景:从海洋或陆地生物来源的复杂基质中分离和表征生物活性成分是天然产品化学家最具挑战性的问题。生物化学计量学是天然产物分析科学中一个新的潜在领域,它是一种方法来发现化合物的相关性,他们的生物活性的帮助下,联用色谱技术和化学计量学工具。
目的:本综述旨在评估化学计量学工具与色谱技术联用在从自然资源中发现药物中的应用。
方法:搜索关键字\"生物化学,化学计量学,“\”色谱,天然产物生物测定,选择“”和“生物测定”来使用不同的搜索引擎搜索2010-2023年之间发表的文章,包括“Pubmed”,\"WebofScience,\“\”科学直接,\"和\"谷歌学者。\"
结果:天然产物分析的初始阶段是将色谱连字符技术与生化计量学方法结合使用。在应用的色谱技术中,液相色谱(LC)技术,占了一半以上(53%),基于质谱(MS)的色谱技术,如LC-MS是最广泛使用的技术与化学计量学方法结合应用于天然产物生物测定。考虑到色谱连字符技术获得的数据集的复杂性,在确定植物药地理来源的背景下,化学计量学工具已越来越多地用于植物化学研究,质量控制,和生物活性化合物的检测。
结论:随着数据采集方法的进步,生物化学计量学的应用有望得到进一步改善。新的高效预处理,模型验证和变量选择方法可以保证所应用的模型对其生物活性的复合关系具有良好的预测能力。
BACKGROUND: Isolation and characterization of bioactive components from complex matrices of marine or terrestrial biological origins are the most challenging issues for natural product chemists. Biochemometric is a new potential scope in natural product analytical science, and it is a methodology to find the compound\'s correlation to their bioactivity with the help of hyphenated chromatographic techniques and
chemometric tools.
OBJECTIVE: The present review aims to evaluate the application of
chemometric tools coupled to chromatographic techniques for drug discovery from natural resources.
METHODS: The searching keywords \"biochemometric,\" \"
chemometric,\" \"chromatography,\" \"natural products bioassay,\" and \"bioassay\" were selected to search the published articles between 2010-2023 using different search engines including \"Pubmed\", \"Web of Science,\" \"ScienceDirect,\" and \"Google scholar.\"
RESULTS: An initial stage in natural product analysis is applying the chromatographic hyphenated techniques in conjunction with biochemometric approaches. Among the applied chromatographic techniques, liquid chromatography (LC) techniques, have taken up more than half (53%) and also, mass spectroscopy (MS)-based chromatographic techniques such as LC-MS are the most widely used techniques applied in combination with
chemometric methods for natural products bioassay. Considering the complexity of dataset achieved from chromatographic hyphenated techniques,
chemometric tools have been increasingly employed for phytochemical studies in the context of determining botanicals geographical origin, quality control, and detection of bioactive compounds.
CONCLUSIONS: Biochemometric application is expected to be further improved with advancing in data acquisition methods, new efficient preprocessing, model validation and variable selection methods which would guarantee that the applied model to have good prediction ability in compound relation to its bioactivity.