Comparative QSAR study with electronic and steric parameters for cAMP derivatives with large substituents in positions 2, 6 and 8

S. Mureşan, C. Bologa, M. Mracec, A. Chiriac, B. Jastorff, Z. Simon, G. Náray-Szabó

Research output: Article

11 Citations (Scopus)

Abstract

In order to discern structural characteristics for specific activation of four sites, AI and BI on cAK-I and AII and BII on cAK-II, an extended study on a series of cAMP derivatives with large substituents in positions 2, 6 and 8, has been performed. The effect of charged (at pH ≈ 7) substituents upon the corresponding receptor affinities has also been investigated. The MTD method was used together with the estimated hydrophobicities of the base moiety and the charge on the substituent at the 6-(purinic)-position (calculated by the AM1 method) as supplementary structural parameters. For the multiparametric correlations, r values between 0.73 and 0.98 were obtained, while in a cross-validation-like procedure, the rCV 2 values are between 0.36 and 0.64.

Original languageEnglish
Pages (from-to)161-171
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume342
Issue numberC
DOIs
Publication statusPublished - okt. 20 1995

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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