Flavonoids are polyphenolic compounds which have beneficial effects for health and might be considered as potential therapeutic agents. Anticancer activities of some selected flavonoids against leukemia cell line were studied using quantum chemical method through density functional theory (DFT) and molecular docking approach. These Flavonoids were docked against leukemia cell line (protein code: 1aol) and the correlation between the calculated descriptors and their binding affinity with leukemia cell line were examined. The obtained binding energy showed that taxifolin has the highest inhibition efficiency against 1aol than other studied compounds, while Daidzein has the least inhibition efficiency. It was observed that molecular weight, polar surface area (PSA), hydrogen bond acceptor (HBA), hydrogen bond donor (HBD) and lipohilicity (log p) influenced the binding ability of the studied flavonoids in the active gouge of the protein.