Estudos quimioinformáticos de alcaloides de fabaceae: quimiotaxonomia, atividades biológicas e antileishamania

Abstract

Chemotaxonomy, a method of classifying organisms based on their chemical components, has proven to be a valuable tool in plant taxonomy. This strategy, combined with natural product analysis, can reveal information about the evolutionary relationships and ecological adaptations of plant species. In the Fabaceae (Leguminosae) family, known for its nitrogen-fixing ability and chemical diversity, chemotaxonomy has been particularly useful in clarifying taxonomic relationships. Alkaloids, an important group of natural products found in Fabaceae, often exhibit various biological activities, including anticancer properties. Self-organizing maps (SOMs) are a powerful analysis technique for visualizing and classifying complex datasets. By applying SOMs to the analysis of alkaloid profiles in Fabaceae, we can gain valuable insights into the chemical diversity of this family and identify potential chemotaxonomic markers. This approach can assist in the discovery of new bioactive compounds and enhance our understanding of the evolutionary history of Fabaceae. In this study, the application of SOMs demonstrated satisfactory results in the chemotaxonomic distinction of two genera of the Fabaceae family, Sophora and Erythrina, with accuracy rates exceeding 90% both overall and for each genus individually. In summary, it is possible to conclude that specific chemical structures may be related to different biosyntheses of secondary metabolites produced by plant species of these two genera, as well as specific biological activities of each genus. Furthermore, through the combination of molecular docking with the prediction of pharmacokinetic properties, it was possible to select three alkaloids from the initial database that present themselves as potential drugs against leishmaniasis.