A comparison of progestin and androgen receptor binding using the CoMFA technique.
A series of 48 steroids has been studied with the SYBYL QSAR module using Relative Binding Affinities (RBAs) to progesterone and androgen receptors obtained from the literature. Models for the progesterone and androgen data were developed. Both models show regions where sterics and electrostatics correlate to binding affinity but are different for androgen and progesterone which suggests differences possibly important for receptor selectivity. The progesterone model is more predictive than the androgen (predictive r2 of 0.725 vs. 0.545 for progesterone and androgen, respectively).
Loughney
D A
DA
Department of Medicinal Chemistry, R.W. Johnson Pharmaceutical Research Institute, Raritan, NJ 08869.
Schwender
C F
CF
D000495:Allosteric Site; D001665:Binding Sites; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D011944:Receptors, Androgen / Q000378:metabolism*; D011980:Receptors, Progesterone / Q000378:metabolism*; D013256:Steroids / Q000737:chemistry / Q000378:metabolism; D013329:Structure-Activity Relationship
D011944:Receptors, Androgen; D011980:Receptors, Progesterone; D013256:Steroids