Weak interaction of the antimetabolite drug methotrexate with a cavitand derivative

Zsolt Preisz, Zoltán Nagymihály, Beáta Lemli, László Kollár, Sándor Kunsági-Máté

Research output: Contribution to journalArticle


Formation of inclusion complexes involving a cavitand derivative (as host) and an antimetabolite drug, methotrexate (as guest) was investigated by photoluminescence measurements in dimethyl sulfoxide solvent. Molecular modeling performed in gas phase reflects that, due to the structural reasons, the cavitand can include the methotrexate in two forms: either by its opened structure with free androsta-4-en-3-one-17α-ethinyl arms or by the closed form when all the androsta-4-en-3-one-17α-ethinyl arms play role in the complex formation. Experiments reflect enthalpy driven complex formation in higher temperature range while at lower temperature the complexes are stabilized by the entropy gain.

Original languageEnglish
Article number4345
Pages (from-to)1-8
Number of pages8
JournalInternational journal of molecular sciences
Issue number12
Publication statusPublished - Jun 2 2020


  • Antirheumatic
  • Cavitand
  • Fluorescence
  • Inclusion complex
  • Methotrexate
  • Thermodynamics

ASJC Scopus subject areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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