Potentially, the release kinetics could be tailored through a variation of the Si/Al ratio and/or the framework topology. In the prior experimental investigation by Datt et al., the sample having the lowest Si/Al ratio showed essentially no 5-FU release in simulated body fluid, pointing to a strong binding of 5-FU to EFAL sites. Based on the present work, it is suggested to focus on protonic zeolites containing few EFAL sites in future experimental investigations of zeolites as 5-FU carrier materials. An additional possibility to tailor the affinity towards 5-FU (or other drug molecules of interest) is the use of cation-exchanged zeolites containing different metal cations. A systematic exploration using an analogous computational protocol is planned for future work.