This paper reports a theoretical investigation on formation of host/guest inclusion complexes of two urease inhibitors into cyclodextrins. The main goals were to modeling and propose new supramolecular delivery systems of urease inhibitors. Structures and stabilization energies were calculated, in 1:1 and 2:1 M ratios, by DFT calculations. It was found that the hydrogen bonds formed between two CDs molecules play an important role in the complexes stabilization. With this work we are able to propose by a molecular modeling study new host/guest inclusion compound, being the BGA-1 and the beta-CD the most suitable guest and host, respectively. (C) 2017 Elsevier B.V. All rights reserved.