Background: Elaeocarpus serratus, known for its diverse medicinal properties, has been investigated for its potential as an anticancer agent. This study focused on isolating bioactive compounds and evaluating their binding affinities and stabilities using in silico methods. Methods: The ethyl acetate-soluble portion of the E. serratus leaf extract was subjected to column chromatography, yielding a single compound. The structure was elucidated by IR, ¹H NMR, ¹³C NMR, and LC-MS. In silico docking studies were performed using AutoDock, followed by all-atom molecular dynamics (MD) simulations to examine the protein-ligand interactions. The parameters analyzed included Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of Gyration (Rg), solventaccessible surface area (SASA), and hydrogen bond formation. The binding affinities were calculated using the MM-PBSA method.