Host-guest complex properties of calixarene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracil
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In this study, it has been reported the host-guest complex properties of calixarene compounds (the 3rd generation supramolecule) against the 5-fluorouracil (5-FU) anticancer drug by density functional theory calculations at room temperature. The B3LYP hybrid method was used to determine the optimized structures of the host and guest molecules and their complexes. The adsorption energy changes of the complexes formed between calixarene compounds and 5-FU drug were calculated to be negative values. The strongest interaction was determined for the water-soluble calixarene compound with sulfonyl (-SO3H) groups (Delta E = - 98 kJ/mol and Delta H = - 100.5 kJ/mol). Moreover, it was determined that HOMO-LUMO gaps of all calixarene compounds decreased. The charge transfer has occurred between the four calixarene compounds and the drug molecule. The work function values of calixarene compounds have been changed. These results indicate that calixarene derivatives can be used as well-suited 5-FU sensor at room temperature. Solvent effect calculations have stated that the interaction of 5-FU molecule with the calixarene compound with sulfonyl (-SO3H) groups weakens and the Delta E becomes less negative value (- 71.6 kJ/mol). [GRAPHICS] .