Quantitative structure activity relationship study of pyrazole ligands binding to estrogen receptor-<img src='/image/spc_char/alpha.gif'> -selective agonists

Abstract

A quantitative structure activity relationship (QSAR) study on tetrasubstituted pyrazoles as high affinity ligands for the estrogen receptor (both ER<img src='/image/spc_char/alpha.gif'> and ERβ subtypes) have been performed using various combinations of hydrophobic (MlogP), steric (MR) and electronic (Xeq) descriptors. The regression analysis of the data has shown better results in multiparametric regressions upon introduction of dummy parameters (indicator variables). The results suggest that the binding affinity for ER<img src='/image/spc_char/alpha.gif'> and ERβ subtypes in tetrasubstituted pyrazoles is largely enhanced by the negative coefficient of MlogP and positive coefficient of MR descriptors.