<p>Monomethyl fumarate (MMF) is a harmful substance which could be toxic for healthy cells. Hence, it is a useful drug for treatment of multiple sclerosis (MS). Considering these, its safe transportation to the targeted tissues (applying a suitable carrier) is needed. Thus, in this work, the possibility of using cavitand container-shaped capsule as well as a number of nanosheets (derived from B₄C₅N₃ structure) for delivery and adsorption of MMF have been studied. The results have indicated that (except cavitand) the biggest values for <i>E</i>_ads and for recovery time (<i>τ</i>) belong to MMF + AlB₄C₅N₃ (− 18.04 eV, 17.68 s) and MMF + GaB₄C₅N₃ (− 17.59 eV, 8.22 s), respectively. Therefore, in opposition to the other considered derivatives, both of those two nanosheets (AlB₄C₅N₃ and GaB₄C₅N₃) could be used as sorbents and also as carriers for delivery of the MMF drug. In addition, the results showed that the cavitand structure could be applied as a good capsule for trapping MMF, while it would not be able to sense the existence of this drug.</p>