Overall, our study contributes to the growing body of research aimed at harnessing the therapeutic potential of cannabinoids while addressing safety concerns and optimizing drug development strategies. By combining computational modeling with experimental validation, we pave the way for the rational design of cannabinoid-based drugs for the treatment of various diseases and ailments. However, further studies, including in vitro and in vivo experiments, are warranted to validate our findings and translate them into clinically relevant applications.