Abstract |
Electrostatic potential maps of dibenzofuran, dibenzo-p-dioxin, 2,8-dichloro-3,7-demethyldibenzo-p-dioxin, 2,3,7,8-tetrafluorodibenzo-p-dioxin and 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) are presented and compared. The biological activities of these molecules increase from zero for the first two to very strong for the highly toxic TCDD. The analysis of the electrostatic potentials suggests certain key features that may be necessary for the effective interaction of these classes of compounds with a cytosolic receptor, which is believed to be the initial step leading to various toxic responses and other biological activity. (Copyright (c) 1988 American Chemical Society.) |