MODELING OF THE CCK ANTAGONIST ACTIVITY OF BENZODIAZEPINES ON PANCREATIC RECEPTORS

The pancreatic CCK antagonist activity of 73 benzodiazepines was studi ed by molecular modelling. Construction and optimisation by GenMol and MOPAC allowed us to obtain molecules of absolute minimum energy. Seve n geometrical parameters and pharmacophores were selected for a proces sing by neuronal system. They allow a good prediction of activity of a compound belonging to this series: the correlation coefficients are 0 .971 for the calculation and 0.952 for the prediction. A second databa se, limited to 23 compounds, constituted by a sample of the former one , allowed us, by selecting four parameters to obtain a satisfactory li near and not-linear correlation for these compounds. The correlation c oefficients obtained by neuronal system are 0.977 for the calculation and 0.967 for the prediction.