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This work attempts to relate electronic descriptors to the activity of (1,4)-benzodiazepine derivatives which were found to act as antagonists of cholecystokinin (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 of the molecule, which have proved to accurately describe the important features 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 selectivity of the drug for each receptor could be adjusted. |
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