QSAR models for binding of estrogenic compounds to estrogen receptor alpha and beta subtypes.
We have developed Quantitative Structure-Activity Relationship (QSAR) models based on Comparative Molecular Field Analysis (CoMFA) for 31 estrogenic chemicals whose relative binding affinity (RBA) is available for both ER-alpha and ER-beta. The models demonstrated a significant correlation (r2>0.95) between the CoMFA-calculated steric/electrostatic fields and corresponding RBA data and a good predictive capability (q2>0.6) based on cross-validation. The CoMFA models and contour plots obtained for ER-alpha and ER-beta suggest a close similarity between the receptors in terms of mode of binding and provide a rational basis for ligand selectivity.
Tong
W
W
R.O.W. Sciences, Jefferson, AR 72079, USA.
Perkins
R
R
Xing
L
L
Welsh
W J
WJ
Sheehan
D M
DM
D000818:Animals; D001665:Binding Sites; D004563:Electrochemistry; D004967:Estrogens / Q000737:chemistry* / Q000378:metabolism*; D006801:Humans; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D051381:Rats; D011960:Receptors, Estrogen / Q000378:metabolism*; D013329:Structure-Activity Relationship
D004967:Estrogens; D011960:Receptors, Estrogen