Estudo in silico e variabilidade sazonal e circadiana de barbatusina em Plectranthus barbatus Andrews

Abstract

Secondary metabolites represent a group classes of compounds produced by different biosynthetic pathways, which can be influenced by several edaphic parameters leading to qualitative and quantitative variability. The studies of these metabolites always begin with the comparative analyzes on the metabolic profile for the different samples of the same living organism, in order to investigate the chemical variability. Plectranthus barbatus is a herb or sub-bush popularly known as a malva santa, boldo nacional or falso-boldo whose interest in the chemical and pharmacological study of this plant is anchored in the wide popular use of leaves to treat digestive problems, a property already proven in the scientific literature. The objective of this work was to obtain the metabolic profile of Plectranthus barbatus through the seasonal and circadian variability of barbatusine, due to its activity against several patients, using the HPLC - DAD and NMR1H techniques, as well as to evaluate the drug - like potential of barbatusine by tests in silico. In silico assays were performed through various software such as Molinspiration, VCCLab, MOE, MARVIN and Gold. The metabolic profile of Plectranthus barbatus through the seasonal and circadian variability of barbatusin was obtained through HPLC - DAD, with the best results being April, with 358.1021 mg / g of extract obtained in the 6h hour, followed by the sample of the month of September, with 205.2994 mg / g, at 6 pm. Variability in the antioxidant potential of the extracts studied was observed according to the month and time of collection of the plant. Barbatusin had several drug-like properties, with all molecular descriptors according to the Lipinski rule. The molecular dockage performed showed modest results not compatible with the antitumor activity recorded for this compound.