Molecular, phytochemical and biological investigation of the secondary metabolites of Sorghum virgatum

Abstract

Phytochemical study of the ethanolic extract of Sorghum virgatum (Hack.) herb led to the isolation and identification of 10 compounds including; ferulic acid (1), caffeic acid (2), tricin (3), luteolin-3´,4´-dimethyl ether (4), stigmasterol-O-β-D-glucopyranoside (5), daucosterol (6), salcolin A (7), tricin-7-O-β-D-glucopyranoside (8), luteolin-7-O-β-D-glucopyranoside (9), and laempferol-3-O-rutinoside (10). These compounds were isolated for the first time from this species. Structure elucidation of the isolated metabolites was achieved by spectroscopic data (1D and 2D NMR). Antioxidant and cytotoxic activities of isolated compounds were studied and significant results were obtained. The physicochemical properties of the compounds were investigated to predict their human oral absorption, systemic distribution, metabolism, and excretion profiles (ADME). Predictions were performed for CNS activity, total solvent accessible surface area, aqueous solubility, partition coefficients, violations of role of five and role of three, and binding to human serum albumin.