To further elucidate the active constituents and their potential targets and mechanisms in treating either breast or liver cancer sourced from O. ficus-indica (L.)Mill., the most prominent core target, PI3K, identified through an analysis of the protein-protein interaction network, KEGG pathways, and GO enrichment, was chosen for a virtual screening docking simulation study against four active metabolites of O. ficus-indica (L.)Mill. Here, PIK3CB is linked to liver cancer.