G. Grassy et al., STRUCTURE-ACTIVITY-RELATIONSHIPS OF STEROIDS WITH MINERALOCORTICOID ACTIVITY, European journal of medicinal chemistry, 32(11), 1997, pp. 869-879
Fourteen steroid homologues, belonging to the series of 18-substituted
progesterone and 17-hydroxymethylketone derivatives were modeled by b
oth molecular and quantum mechanics. We have studied the dependency of
the affinity of these compounds for the hMR (human mineralocorticoid
receptor) by means of various parameters describing the structure and
its molecular properties. Using variable mapping coupled to a discrimi
nant analysis, this work demonstrates the non linear relationships bet
ween affinity and some structural features. We have constructed a mode
l allowing us to predict the affinity and the activity of new compound
s. The principal electronic and structural characteristics leading to
a selective affinity and activity were revealed.