Background: Hepatocellular carcinoma (HCC) is the most common liver cancer, with only 30–40% of patients eligible for curative therapy. Boerhavia diffusa Linn leaves possess medicinal properties including antioxidant and anti-inflammatory effects. This study analyzed chemical constituents of various extracts, revealing that methanol extract contained the highest phyto-constituents. Major compounds such as inositol, tridecanoic acid, 11,14,17-eicosatrienoic acid, and phytol were docked against HCC-related targets including CDK2, caspase 3, and NRF2. Results showed that phytol had the most favorable binding energies, indicating anti-hepatocellular carcinoma potential. Conclusion: Phytochemicals from B. diffusa, particularly phytol, show anticancer activity and therapeutic potential for HCC.