in silico Computational Studies of phenolic compounds from Pinaropappus roseus Less leaves extract against BCL-2 and BCL-XL proteins Associated with Cancer Cell Survival and Resistance

Abstract The aim of this study was to investigate the phenolic compound from Pinaropappus roseus, and its human breast anticancer properties. The phenolic molecules were isolated from the aqua-ethanoic extract isolated from the leaves of P. roseus by solid-phase extraction (SPE). The total phenolic content was determined by the Folin-Ciocalteu technique. The profile of phenolic compounds was analyzed by mass spectrometry (LC-ESI-MS2). The quantification of phenolic molecules identified by mass spectrometry was carried out by UV-spectrophotometry (LC-PDA). The in vitro cytotoxicity assay was carried on MCF-7 and HMEC cell lines using the MTT assay method. The docking simulation was carried out in anti-apoptotic proteins, Bcl-2 and Bcl-xL. Six phenolic compounds were identified of which the apigenin (37.5 mgCAEgdb−1) was the most abundant compound. In the in vitro anti-cancer assay, the IC50 for the MCF-7 cells was of 426.15 µg gdb−1 at 24h and 297.40 µg gdb−1 at 48 h for the maximum evaluated phenolic extract concentration. The rutin and the chlorogenic acid showed the higher binding energies in the docking simulation for the active sites of the Bcl-2 and Bcl-xL proteins respectively. The phenolic compounds of P. roseus have cytotoxic activity against human breast cancer (MCF-7 cell line) and a low cytotoxic activity against normal human epithelial cells (HMEC cell line).These results suggest that the phenolic extract of P. roseus may have therapeutic potential against human cancer pathologies.