The objective of this abstract is to offer an overview of the significance of using computational models in the process of developing anticancer drugs that are derived from fruits and vegetables. This is a branch of research that integrates traditional medical knowledge with modern approaches that are used in the process of medication creation. By using computational methods such as molecular docking, quantitative structure-activity relationship (QSAR) studies, and molecular dynamics simulations, it may be possible to get a better understanding of the complex interactions that take place between compounds originating from plants and cancer targets. The process of discovering potential anticancer medications is sped up by these models, which also provide an efficient path for lead optimization. Specifically, they do this by conducting a rigorous investigation of the chemical landscape of a broad range of plant compounds. Both the relevance of computational tools in the process of expediting drug discovery and the potential of plant-based medicines as a rich source of new and targeted anticancer medications are brought to light by this integrated approach. Not only does it emphasize the value of computational tools, but it also illustrates the promise of plant-based medicines.