Molecular docking, vital in drug research and development, is a computerized system that speculates how two molecules (such as ligands and macromolecules like proteins) can bind together . Through this technique, researchers can discover potential binding sites and the resulting efficacy of receptor-ligand binding to understand the underlying complexities. Docking saves time and resources as it allows for determining the binding energy, most favorable binding sites, and molecules for experimental validation. Frieling et al. have recently designed a γδ+ CAR T-cell that can bind to the CD23 and PSCA receptors in prostate cancer cells . We hypothesize that the γδ TCR receptor binds to the specific site of the CD23 and PSCA protein that helps in the cancer and CAR T-cell interaction. Therefore, we have performed γδ-CD23 and γδ-PSCA molecular docking simulations to find their complex structure. Both γδ-CD23 and γδ-PSCA complexes interact with their binding region as predicted by the graph neural network. The current study will help design novel CAR T-cells enriched with γδ to effectively treat bone metastatic castrate-resistant prostate cancer.