X-ray studies, empirical, semi-empirical and statistical calculations on a series of thyrotropin-releasing hormone derivatives

The crystal structure of two thyrotropin-releasing hormone (TRH) derivatives has been determined and used with previous X-ray structures of other analogs as the starting set for in vacuo semi-empirical and empirical calculations, in order to evaluate the conformational freedom of these compounds. Data collected from the dynamics calculations have been used for attempting a classification of the preferred arrangements by means of a statistical analysis software package. Consensus dynamics calculations have also been performed to extrapolate a pharmacophore model.