[Identification of environmental estrogens with a three-dimensional quantitative structure-activity...

The quantitative structure-activity relationship(QSAR) technique has been used by computing the structural data from many chemical compounds. In order to predict the estrogenic actions of chemical compounds, various steric(van der Waals) and electrostatic(Coulombic) interaction energy from those compounds are calculated at the standard with a comparative molecular field analysis(CoMFA) and the comparison of these results with template estradiol is drawn as a three-dimensional image. The three-dimensional structural features of various chemical compounds are compared with those of estradiol. The binding affinities of various chemical compounds with estrogen receptor could be predicted. Steric bulk of a chemical compound molecule and electric potential of substituents bound to the molecule can be also drawn on the basis of the three-dimensional data obtained. The results from CoMFA/QSAR analysis correlates well with ones from the presently widely-used bioassay, indicating compatibility of two methods. The 3D-QSAR technique with CoMFA/QSAR analysis seems to be useful for selection of the target disruptors prior to the time-consuming and tedious bioassays.