Chemometrics: a complementary tool to guide the isolation of pharmacologically active natural products

• Published in: Drug discovery today Vol. 25; no. 1; pp. 27 - 37
• Main Authors: Cornejo-Báez, Axhell A., Peña-Rodríguez, Luis M., Álvarez-Zapata, Radamés, Vázquez-Hernández, Maribel, Sánchez-Medina, Alberto
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 01.01.2020
• Subjects: Animals; Biological Assay; Biological Products - chemistry; Biological Products - isolation & purification; Drug Discovery - methods; Humans
• ISSN: 1359-6446; 1878-5832
• DOI: 10.1016/j.drudis.2019.09.016

•Extracts of natural sources are complex and multivariate data.•PCA and OPLS are able to analyze and simplify complex chemical data.•Chemometrics offers a good complementary strategy for the isolation of NPs.•A chemometrics-guided strategy for isolation of can speed up the process while being time- and resources saving. Natural products (NPs) are specialized metabolites from natural sources, such as plants, animals, fungi, and bacteria, that have had an important role in the discovery and development of new drugs. For many years, bioassay-guided isolation has been the most used strategy for the isolation of bioactive NPs. Chemometrics is the science of relating the measurements made in a system or chemical process to the application of mathematical and statistical methods. Recently, chemometric techniques have been widely used in NP studies, including the detection of bioactive NPs from medicinal plants, chemotaxonomy, determination of geographical origin of medicinal plants and herbal products, and for quality control purposes. In this review, we propose a chemometric-enhanced strategy as a new approach for speeding up the isolation of bioactive NPs while reducing the quantities of biological material and organic solvents used. Chemometrics offers an important complementary tool to enhance the searching and isolation of bioactive natural products from natural sources.