Conformational analysis of substituted (E)-4-phenylbut-3-en-2-ones

Timea T. Polgár, Gyula Tasi, Imre G. Csizmadia

Research output: Contribution to journalArticle

1 Citation (Scopus)


The biological role of many medical herbs used in traditional Chinese medicine has already been studied. The antimutagenic activity of BZ's ((E)-4-phenylbut-3-en-2-ones) derivatives isolated from Scutellaria barbata was quantitatively analyzed in term of physicochemical parameters. Popelier et al. carried out a quantum topological molecular similarity study on a set of 15 phenylbutenone derivatives. The equilibrium geometries of the molecules in question were determined at the HF/6-31G(d) level of theory. According to their results, all the trial conformations collapsed to the planar configuration with Cs symmetry. This short paper presents that at the second order Møller-Plesset level of theory at least two chiral conformers exist in each case. Of the set of 15 phenylbutenone derivatives, two representative examples were chosen to demonstrate the results of the conformational analysis.

Original languageEnglish
Pages (from-to)131-134
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Publication statusPublished - Dec 29 2003


  • Chirality
  • Conformational analysis
  • Drug design
  • Phenylbutenone derivatives
  • Quantum molecular similarity

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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