Theoretical study of metronidazole adsorption on clinoptilolite

A possible combination of metronidazole-clinoptilolite has been studied by means of computational simulation, using AM1 semiempirical method, in order to know the adsorption of metronidazole on the zeolitic matrix, which could decrease the side-effects of this drug. Two different zeolite models were used, and the metronidazole molecule was oriented to them in several initial geometries. The nature of the interaction of metronidazole and zeolitic models depends on the size of the last one, which determines the kind of interaction, but in both cases the drug is adsorbed in the lattice structure. (C) 2001 Published by Elsevier Science B.V.