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Application of Self-Organizing Maps generated from Molecular Descriptors of diterpenoids in Chemotaxonomy Studies of Lamiaceae Family
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1  Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, João Pessoa-PB, Brazil


Lamiaceae is the largest family-level clade of the order Lamiales and comprises approximately 295 genera and 7775 species, presenting cosmopolitan distribution. It is estimated that in Brazil there are 36 genera and 490 species. Lamiaceae is classified into 10 subfamilies that present a large variety of secondary metabolites, among them diterpenes are commonly reported for this family. These diterpenes can be used in the chemotaxonomy of this family, because they have stable and quite diversified structures, being found in several species of the Lamiaceae family. Thus, the objective of this study is to classify two subfamilies of Lamiaceae based on the identification of diterpenes and their respective botanical occurrences available in our internal database (, using descriptors calculated by DRAGON 7.0 software. The 3551 botanical occurrences and their 119 descriptors obtained from molecular fragments were used as input data in SOM Toolbox 2.0 (Matlab) to generate a self-organizing map (SOM), allowing to classify two subfamilies: Lamioideae(L) and Scutellarioideae (S). Therefore, the results obtained by the chemotaxonomic study corroborate with the phylogenetic classification based on the DNA that was proposed by Li et al., 2016.

Keywords: Diterpenes; Lamiaceae; Chemotaxonomy