Synthesis, characterization, in silico and in vitro studies of an amino derivative of embelin as potent anticancer agent against human breast cancer cell line MCF-7

The 4–aminoantipyrine derivative of embelin, 5–(1,5–Dimethyl–3–oxo–2–phenyl–2,3–dihydro–1H–pyrazol–4–ylamino)–2–hydroxy–3–undecyl–[1,4]benzoquinone (EAP) was synthesized and characterized by various physicochemical techniques including single crystal XRD. Embelin and its derivative EAP were subjected to in silico molecular docking studies against MCF–7 breast cancer cell lines. 5–flurouracil (5–FU) was taken as the standard. The docking results revealed EAP to possess greater affinity when compared to embelin and 5–flurouracil (5–FU). This was substantiated by in vitro analysis. The study reveals EAP to be a potential lead molecule to fight cancer.