Electronic descriptors of the (1,4)-benzodiazepine derivatives related to the antagonist activity on cholecystokinin receptors

This work attempts to relate electronic descriptors to the activity of (1,4 )-benzodiazepine derivatives wh-ich were found to act as antagonists of cho lecystokinin (CCK), a neuropeptide hormone. Theoretical chemical techniques allow us to calculate a large number of molecular or local electronic and steric quantities characterizing the reactivity or the binding properties o f the molecule, which have proved to accurately describe the important feat ures involved in drug/receptor interactions. Despite the lack of precision of the statistical correlations obtained, the activity was found to mainly depend on quantum descriptors and some indications have shown how selectivi ty of the drug for each receptor could be adjusted. (C) 2001 Elsevier Scien ce B.V. All rights reserved.