Potentially antioxidant compounds indicated from Mallotus and Phyllanthus species fingerprints

The genera of Mallotus and Phyllanthus contain several species that are commonly used as traditional medicines in oriental countries. Some species show interesting pharmaceutical activities, such as an antioxidant activity. To produce clinically useful medicines or food supplements (nutraceuticals) from these herbs, the species should be identified and a thorough quality control should be implemented. Nowadays, the integration of chromatographic and chemometric approaches allows a high-throughput identification and activity prediction of medicinal plants. In this study, Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA) were applied and compared to distinguish Mallotus and Phyllanthus species. Moreover, peaks from their chromatographic fingerprints, which were responsible for their antioxidant activity were assigned. For the latter purpose, the relevant information was extracted from the chromatographic fingerprints using linear multivariate calibration techniques, i.e., Partial Least Squares (PLS) and Orthogonal Projections to Latent Structures (O-PLS). Results reveal that exploratory analysis using PCA shows somewhat diverging clustering tendencies between Mallotus and Phyllanthus samples than HCA. However, both approaches mainly confirm each other. Concerning the multivariate calibration techniques, both PLS and O-PLS models demonstrate good predictive abilities. By comparing the regression coefficients of the models with the chromatographic fingerprints, the peaks that are potentially responsible for the antioxidant activity of the extracts could be confirmed.

► Potentially antioxidant compounds indicated from fingerprints using PLS and O-PLS.
► Exploratory analysis discriminates active and non-active samples.
► Exploratory analysis discriminates between some species.
► Exploratory analysis indicates atypical samples.