抄録
Theoretical approach for endocrine disruptors using molecular orbital (MO) calculations may be used to provide vital information about their toxicity. In order to build up the "Computer-assisted estimation system for toxicity of endocrine disruptors", we have calculated geometrical structures of typical analogues of the ligands for the estrogen receptor (ER), and binding energies between the androgen receptor (AR) and their ligands by using ab initio MO method. Our objective analogues are bisphenol A, hexestrol, diethylstilbestrol, natural steroid hormones, and so on. We have also carried out the Quantitative Structure-Activity Relationship (QSAR) analysis including the interaction between the receptors and their analogues.
