Anthocyanins are natural pigments widely distributed in fruits and vegetables, known for their diverse health-promoting properties, including significant anticancer potential. This promising bioactivity has sparked growing scientific interest in exploring their potential applications in medicine and nutrition. In silico approaches such as virtual screening, molecular docking, and molecular dynamics simulations, have emerged as powerful tools to investigate the interactions between anthocyanins and cancer-associated molecular targets. These computational techniques facilitate the identification of potentially bioactive compounds and streamline the early stages of drug discovery by reducing time and cost. This chapter discusses the utility of in silico methods in elucidating the anticancer mechanisms of anthocyanins and highlights their role in guiding the design of anthocyanin-based therapeutic agents. Finally, it addresses the current limitations and outlines future perspectives for leveraging computational strategies in the development of anthocyanin-derived anticancer therapies.