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Quantum chemical investigation on interaction of 5-fluorouracil with cucurbiturils

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Abstract

The electronic structure and stability of the encapsulated complexes of 5-fluorouracil (5FU) into cucurbit[n = 5–8]uril (CB[n]) in water were studied by means of PM6 and DFT computations. Among cucurbit[n]urils (n = 5–8) with different inner sizes, 5FU complexes with cucurbit[n = 6, 7]uril were more stable than those with cucurbit[n = 5, 8]uril. According to DFT computations, 5FU complex with the doubly inverted cucurbit[6]uril was the most stable and the mono- and doubly inverted isomers of CB[7] can also form relatively stable complexes.

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Authors and Affiliations

  1. Department of Chemistry, Kim Il Sung University, Pyongyang, Democratic People’s Republic of Korea

    Kye-Ryong Sin, Sun-Gyong Ko, Chol-Jin Kim, Sung-Hui Pak, Hyon-Chol Kim & Chol-Ung Kim

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  1. Kye-Ryong Sin
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  2. Sun-Gyong Ko
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  3. Chol-Jin Kim
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  4. Sung-Hui Pak
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  5. Hyon-Chol Kim
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  6. Chol-Ung Kim
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Sin, KR., Ko, SG., Kim, CJ. et al. Quantum chemical investigation on interaction of 5-fluorouracil with cucurbiturils. Monatsh Chem 151, 721–727 (2020). https://doi.org/10.1007/s00706-020-02599-1

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  • DOI: https://doi.org/10.1007/s00706-020-02599-1

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