Unveiling the therapeutic potential of <i>Latania verschaffeltii</i> Lem. (Arecaceae): phytochemical profiling, antioxidant and antiproliferative activities, and computational evaluations

In this study, five bioactive compounds were isolated from <i>Latania verschaffeltii</i> Lem. (Arecaceae). Among them, 6S,9S-roseoside (compound <b>5</b>) exhibited significant antiproliferative activity against HepG2 and UO-31 cell lines, with IC₅₀ values of 16.69 and 9.25 µg/mL and selectivity indices of 7.68 and 4.26, respectively. Catechin (compound <b>2</b>) showed strong activity, particularly against UO-31 cells, with a high selectivity index of 12.81, along with notable antioxidant activity (IC₅₀ = 0.89 µg/mL), and moderate cytotoxic effects against HepG2 (IC₅₀ = 6.83 and 30.69 µg/mL). Molecular docking studies indicated that both catechin and roseoside interact effectively with cytochrome c peroxidase, human topoisomerase IIα, and Bcl-2, suggesting potential mechanisms involving apoptosis induction and oxidative stress modulation. These findings were further supported by DFT calculations, molecular electrostatic potential mapping, frontier molecular orbital analysis, <i>in silico</i> ADMET predictions, and molecular dynamics. Taken together, catechin and 6S,9S-roseoside emerge as promising candidates for anticancer and antioxidant drug development.