In this investigation, computational simulations were administered better to understand the CD28-CD80 and CD28-CD86 receptor interaction mechanisms. This study was done through molecular docking and molecular dynamics simulations. Future experimentation should include experimental validations to substantiate these findings further. Nonetheless, the results of this study hold the possibility for designing potential CAR-T cells against cancer. These insights could be fundamental in refining the specificity and efficiency of CAR T-cell therapies, reducing off-target effects, and improving treatment outcomes. Expanding this research to include other co-stimulatory and inhibitory receptors could provide a more comprehensive understanding of T cell modulation in the tumor microenvironment.