Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline and memory loss. Current treatments primarily offer symptomatic relief without halting disease progression. This study explores the potential of sterols and terpenes from Benincasa hispida as acetylcholinesterase (AChE) inhibitors, aiming to develop novel therapeutic agents for AD. Ten representative compounds—Cucurbitacin, Daucosterol, Delta 5-avenasterol, Taraxasterol, Alnusenol, Amyrin, Alpha-spinasterol, β-Sitosterol, Beta carotene, and Stigmasterol—were selected for molecular docking studies using AutoDock Vina. The AChE protein structure (PDB ID: 4EY7) was obtained from the RCSB Protein Data Bank, and docking simulations were visualized and analyzed using Discovery Studio. The results revealed that Delta 5-avenasterol, Beta carotene, and β-Sitosterol exhibited the highest binding affinities, suggesting their potential as strong AChE inhibitors. These findings provide a foundation for further experimental validation and the development of new treatments targeting AChE to combat Alzheimer's disease.