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.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry