Interaction between carboplatin and cucurbit[7]uril studied by means of multinuclear NMR spectroscopy and DFT calculations

I. V. Mirzaeva, N. K. Moroz, I. V. Andrienko, E. A. Kovalenko

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

Encapsulation of platinum-based antitumor drugs into host molecules is a rapidly growing field, as it provides the potential to reduce the toxicity and overcome tumor resistance issues, with cucurbit[n]uril family being a very promising class of potential hosts. Although, previously it was reported that carboplatin, a second generation platinum-based antitumor drug, did not interact with cucurbit[7]uril, in this work, we have observed such an interaction by means of multinuclear NMR spectroscopy. Apparently, upon the interaction with cucurbit[7]uril in aqueous solution, carboplatin decomposes into 1,1-cyclobutane dicarboxylic acid and some cis-PtL2(NH3)2 (L = H2O or OH) which forms a relatively stable inclusion complex with cucurbit[7]uril. DFT calculations of the geometry of hypothetical complexes and NMR shielding of 1H, 13C, and 195Pt nuclei help with interpretation of the experimental NMR results.

Original languageEnglish
Pages (from-to)68-76
Number of pages9
JournalJournal of Molecular Structure
Volume1163
DOIs
Publication statusPublished - 5 Jul 2018

Keywords

  • Pt NMR
  • DFT calculations
  • Drug encapsulation
  • Drug stability
  • Multinuclear NMR
  • MOLECULAR CALCULATIONS
  • EFFECTIVE CORE POTENTIALS
  • COMPLEXES
  • ENCAPSULATION
  • HOST
  • Pt-195 NMR
  • COUPLING-CONSTANTS
  • PLATINUM DRUGS
  • AMINO-ACIDS
  • CUCURBITURILS
  • BINDING

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