Comparative studies on drug‐receptor binding of phenylethylamine derivatives using calculated group contribution constants

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Group contribution constants of phenylethylamine derivatives were calculated using a modified version of the Free‐Wilson approach and data published on group contributions were also collected. The biological activity indices used to extract these contributions are the inhibition of phenylethanolamine N‐methyl transferase, inhibition of norepinephrine uptake, dopamine β‐hydroxylase substrate activity, phenylethanolamine N‐methyl transferase substrate activity, and antagonism to the pressor activity of epinephrine. The different sets of calculated group contributions were compared. Correlation could be demonstrated between sets of group contributions, except those extracted from the antipressor activity data. It is concluded that the interaction mechanism between the receptor site and the aromatic ring might be similar in the systems considered. Methylation of the nitrogen atom appearently does not cause any change in specificity at the molecular level.

Original languageEnglish
Pages (from-to)429-438
Number of pages10
JournalInternational Journal of Quantum Chemistry
Issue number2
Publication statusPublished - 1981


ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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