Quantitative structure-activity relationships within a series of melatonin analogs and related indolealkylamines

The results of molecular orbital calculations by the complete neglect of differential overlap, 2nd version on 10 indolealkylamines and amides related to melatonin are reported. Quantitative structure-activity relationships have been derived by regression analysis of electronic structural parameters and biological data in the form of melatonin receptor affinities. On the basis of these results, together with electrostatic potential energy calculations, a possible receptor binding site model is proposed.