Chemical Binding Free Energy and Anti-Free Radical of Chemical Compounds from Sea Cucumber (Holothuria scabra) Against Malondialdehyde and Akt

This study investigates the potential protective effects of Holothuria scabra extract against diethylnitrosamine (DEN) and carbon tetrachloride (CCl4)-induced hepatocellular carcinoma in a rat model. Molecular docking predictions revealed (3β,24R,24'R)-fucosterol epoxide as a promising bioactive compound, demonstrating remarkable AKT inhibition with a binding energy of-10.58 kcal/mol. Despite low TFC (1.03 mg QE/g), TPC (0.82 mg GAE/g), and in vitro antioxidant activity (IC50: 2.791 mg/mL), H. scabra extract exhibited potent in vivo therapeutic effects. Experimental validation demonstrated a significant reduction in Akt serum levels by 69.5 nmol/mL and a substantial decrease in malondialdehyde levels by 0.6537 nmol/mL, even lower than the baseline. The extract's capacity to inhibit Akt phosphorylation and alter cellular signalling pathways indicates a new strategy for anti-carcinogenic intervention. These results underscore sea cucumber as a promising natural product with potential therapeutic uses in the management of hepatocellular carcinoma, linking molecular docking predictions with substantial in vivo experimental confirmation.