Antiproliferative effects of phytocompounds from Ichnocarpus frutescens (L.) W.T. Aiton against breast cancer cell line MDA MB-231 by in vitro and in silico analysis

Breast cancer is an invasive disease in women and could be a major concern due to its serious health risk. This study explores the bioactive compounds from Ichnocarpus frutescens root extract against breast cancer cell (MDA MB-231). The bioactive compounds from the root were extracted using various solvents. The total phenol, flavonoids, alkaloid and tannin quantified and in vitro antioxidant activity were also evaluated using standard methods. GCMS analysis and the binding affinity of the active components were investigated against EGFR, CHD 1, HER-2 and BRCA 1protein. The most promising active ligand was subjected to 100 ns molecular dynamics (MD) simulations. Further, cell proliferation was examined in MDA MB-231 by MTT, wound healing and staining assays. The I. frutescens root extract exhibited high levels secondary metabolites. Additionally, ethyl acetate (EA) extract shows highest antioxidant activity with lowest IC50 values in DPPH (55.22 μg/mL) and ABTS (36.31 μg/mL) radical scavenging assay. The fourteen bioactive compounds were identified by GCMS analysis. However, it has been the first report the compound Estra-1,3,5(10)-trien-6-one, 3,17-bis(acetyloxy), 6-(O-methyloxime), (17.beta.)- exhibiting high binding affinity (-9.5) against HER-2 receptor protein. The results of the molecular dynamics indicate that the ligand forms a stronger complex with the breast cancer protein BRCA1. Furthermore, MTT assay demonstrated a significant anti-proliferative effect against MDA MB-231 breast cancer cells with IC50 value of 84 μg mL−1. Nuclear damage in these cells was examined using AO/EtBr and DAPI staining. In vitro studies confirmed the anti-proliferative activity of the extract against MDA MB-231 breast cancer cells. These findings suggest that this plant extract could be a promising source for the development of novel anti-cancer agents.