Molecular Mechanics Study of the Inclusion Complexes of Some 1,2,4-Oxadiazole Derivatives of 3,3′-Bis (1,2,4-Oxadiazol-5(4H)-one) with β-Cyclodextrin

Molecular mechanics calculations were employed to study the inclusion of some 1,2,4-oxadiazol derivatives in β-cyclodextrin in vacuum and in the presence of water as a solvent using MM + force field. The driving forces for complexation in both environments are dominated by nonbonded van der Waals host–guest interactions with little electrostatic contribution. Among 1,2,4-oxadiazole derivatives investigated in this work, 3,3´-bis(1,2,4-oxadiazol-5(4H)-one) (H2OD) forms the least stable 1:1 complex and the stability increases as the chain length increases.