1H NMR profiling and chemometric analysis as an approach to predict the leishmanicidal activity of dichloromethane extracts from Lantana camara (L.).

The application of 1H NMR spectroscopy and chemometrics for the analysis of extracts of Lantana camara is described. This approach allowed to predict the leishmanicidal activity of samples obtained at different harvest times from their 1H NMR spectra. The anti-leishmanial activity of dichloromethane extracts obtained from the aerial parts of L. camara was measured using an in vitro assay. As the extracts displayed differences in their activity according to a one-way ANOVA analysis, their 1H NMR spectra were subjected to multivariate analysis using exploratory (Principal Component Analysis (PCA) and Anova Simultaneous Component Analysis (ASCA)) and regression, (Partial Least Squares Regression to Latent Structures (PLS)) chemometrics methods. These analyses allowed to establish and characterize a predictive model capable of determining the anti-leishmanial activity of Lantana camara dichloromethane extracts from their 1H NMR spectra. Figures of merit of the developed method are given as well. The identified chemical signals responsible for the iPLS calibration model corresponded to the presence of eicosane, caryophyllene oxide, β-ionone, tiglic acid, lantanilic acid, camaric acid, and lantadene B; the chemical markers. This study proposed a fast and simple method that avoids the need of using complex biological assays to predict the leishmanicidal activity of L. camara dichloromethane extracts.