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Breast cancer is one of the well-known diseases analyzed in women compared to men worldwide. There are few studies about plant compounds that have been identified to have anticancer properties. Consequently, phyto-compounds have the capability of evolving new drugs. In this research, the three-dimensional (3D) structure of breast cancer cell line proteins, caspase-3, breast cancer susceptibility type 1 (BRCA1), and retinoblastoma (Rb) were generated, and docking with plant compounds (ferulic acid and quercetin, respectively) was studied. Swiss model was used to build the 3D structure of protein models. Then, the protein models were assessed using the validation tools (PROCHECK, ProQ, ERRAT, and Verify 3D programs). Lastly, the protein was docked successfully with ferulic acid (PubChem ID: 445858) and quercetin (PubChem ID: 5280343), respectively, using the SwissDock server and visualized with Discovery Studio (DS) 4.0 software. The results show that the protein models were stable after the validation process. The binding energy of the protein-phytocompound complexes (Rb-Ferulic acid and Rb-Quercetin) were-6.6 and-7.8 kcal/mol, respectively. These proteins had a stable bond with their phyto-compounds. The toxicity prediction analysis revealed that ferulic acid (PubChem ID: 445858) is safe to use as a drug. This current study of the proteinphytocompound-complex interaction will help in designing new clinical medications.