Abstract: Background and Objective: Soybean (Glycine max) is highly valued source of protein and vegetable oil with several health benefits such as low plasma cholesterol and preventing cancer. Cancer accounts for 10% of total death worldwide, which requires superior therapeutic strategies. Isoflavones are a class of plant-derived compounds, which is mainly produced by Fabaceae family that has been reported to exhibit anticarcinogenic, antioxidant and anti-inflammatory properties. The objectives was to investigate the binding potential of selected isoflavones against the probable drug targets of various types of cancer and provide an insight on the anti-inflammatory and antioxidant properties by computer assisted virtual screening method. Materials and Methods: Twenty two receptors were analyzed for anticancer, two for anti-inflammatory and three for antioxidant studies. The binding competences of isoflavones (Daidzein, Genistein and Glycitein) towards selected targets were studied by molecular docking. Result: Affinity of isoflavones as an anticancer agent with respect specific target viz EGF, NFKBIA, PIK3CA, PTEN and RB1 was evident. The binding energies of docked complex were found to be -103.59, -90.675, -100.73, -105.68 and -109.2 kcal mol–1, respectively. COX-1 receptor showed best binding interaction with binding energies -110.38, -116.48 and -104.35 kcal mol–1, respectively, Catalase receptor showed high-energy interaction with binding energies -100.66, -94.02 and -97.53 kcal mol–1, respectively. Hence COX-1 and catalase were formed to be efficient target for anti-inflammatory and antioxidant site, respectively. Conclusion: Present study revealed that isoflavones has superior interacting properties towards these cancer targets than their normal ligands or predictable antitumor agents and strong approach to anti-inflammatory and antioxidant activity.