The development of nanobodies aimed at Programmed cell death protein-1 (PD-1) presents a hopeful direction in cancer immunotherapy. This study presents an integrated in silico approach for designing and characterizing PD-1 specific nanobody through Complementarity-Determining Region (CDR) grafting. Utilizing AlphaFold2, we predicted the three-dimensional structure of these engineered nanobody, followed by molecular docking simulations performed with ClusPro to assess binding interactions with PD-1. Subsequent physicochemical analyses were conducted using various web-based tools to evaluate stability, solubility, and other relevant properties. Finally, MD simulations were employed to investigate the stability and conformational behaviour of the nanobody under physiological conditions. Our results demonstrate the potential of these computationally designed nanobodies as viable candidates for further development in cancer immunotherapy.