V Mulchandani | PubMed Health

PubMed1993

Quantitative structure-activity relationship studies on benzodiazepine receptor binding: investigation of interaction model.

With a view to providing perfection to the benzodiazepine receptor model proposed earlier [S P Gupta, R N Saha & V Mulchandani (1992) J. Mol. Recog, 5, 75-80] a few more QSAR studies on a series of 9-benzylpurines and tetracyclic 1,4-benzodiazepine derivatives have been made. The models showing the interaction of these compounds with the receptor are proposed. It is found that the receptor model, unlike the one proposed earlier, requires the presence of a polar site along with all the other essential sites.

Benzodiazepines↗

PubMed1992

Quantitative structure-activity relationship studies on benzodiazepine receptor binding: recognition of active sites in receptor and modelling of interaction.

A quantitative structure-activity relationship study was carried out for the binding of a series of 'classical' benzodiazepines (BZs) and some beta-carbolines with BZ receptors to investigate the active sites in the latter and the nature of the binding of compounds with them. Using the Hansch approach, an attempt was made to correlate binding affinities of compounds with various physico-chemical and electronic properties of substituents. The correlations obtained showed the main roles were played by the hydrophobic constant pi and the Hammett constant sigma (an electronic parameter) of various substituents. This led to the suggestion that BZ receptors have many additional hydrophobic, hydrogen bonding and polar sites other than those suggested by Hollinshead et al. (1990). From the present study, the Hollinshead model of interaction was found to be inadequate to account fully for the binding of all types of compounds.

Benzodiazepines↗