Exploring the Molecular Impact of <i>Achillea arabica</i> on Hepatocellular Carcinoma: A Computational Study

Hepatocellular carcinoma, presenting a significant health challenge, requires innovative approaches for treatment and prevention. Therefore, this study aimed to comprehensively characterize the potential of compounds from Achillea arabica on the mTOR, Akt and ERK signaling pathways using in silico methods. The drug likeness and ADME/T properties of the compounds were investigated using online tools. Molecular docking and molecular dynamics simulations were used to examine the key interactions of the selected compounds with the mTOR, Akt and ERK target proteins along with the known inhibitors. Three phenolic compounds demonstrated a strong binding affinity as the top candidates. Compounds quercetin, luteolin and apigenin exhibit potential as nontoxic alternatives for hepatocellular carcinoma treatment, typically used as synthetic chemical inhibitors.