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COMPARATIVE DOCKING STUDIES OF THE BINDING OF POLYCYCLIC AROMATIC HYDROCARBONS TO THE ESTROGEN RECEPTOR
Citation:
Brown, K. W., S. B. Little, AND J. R. Rabinowitz. COMPARATIVE DOCKING STUDIES OF THE BINDING OF POLYCYCLIC AROMATIC HYDROCARBONS TO THE ESTROGEN RECEPTOR. Presented at American Chemical Society, San Diego, CA, 04/1-5/2001.
Description:
The interactions of several PAHs, and some of their possible metabolites, with the ligand binding domain of the estrogen receptor have been examined using molecular docking and quantum mechanical methods. The geometries of the PAHs were optimized at the Hartree-Fock level and then docked into the crystal structure of ERalpha. Docking was also performed with the conformation of estradiol taken from the x-ray structure and an optimized estradiol molecule. An energy scoring function was able to place the x-ray conformation of the estradiol within an RMSD of 0.5 from the position found in the x-ray crystal structure. When interaction energies of all of the ligands in the pocket were compared it was found that some of the BaP PAH metabolites scored at least as well as either the x-ray estradiol or the optimized estradiol.