Cancer is one of the main causes of death worldwide, and one of the biggest obstacles to its efficient treatment is immune evasion. Inhibitors of programmed death-ligand 1 (PD-L1) have become a viable cancer immunotherapy strategy because they disrupt the PD-L1/PD-1 interaction, which restores T-cell function and improves the immune system's capacity to target cancer cells. However, resistance and adverse effects related to the immune system are problems with the PD-L1 inhibitors that are currently on the market. Using cutting-edge computational methods, this work sought to create new PD-L1 inhibitors with enhanced pharmacokinetic characteristics and efficacy. Using molecular docking, virtual screening, and ADMET analysis, we found a number of intriguing compounds. Novel CP- 42, in instance, had a very high binding affinity of -19.876 kcal/mol, which was much higher than that of conventional PD-L1 inhibitors. Although additional refining is necessary to address excessive plasma protein binding in certain circumstances, ADMET predictions showed favorable bioavailability and lower toxicity profiles for the novel drugs. These results could advance cancer immunotherapy by providing patients with malignancies that express PD-L1 with safer and more effective treatment alternatives.