title: Charge Density and Electrostatic Potential Study of 16α,17β-Estriol and the Binding of Estrogen Molecules to the Estrogen Receptors ERα and ERβ.
abstract: An accurate X-ray diffraction study at 20 K combined with DFT theoretical calculations has been performed for the estriol crystal with two conformationally different molecules in the asymmetric unit. The electron density has been modeled via a multipole expansion, using both experimental and theoretical structure factors, and a topological analysis has been performed. The experimental molecular geometry, hydrogen bonding, atomic charges, dipole moments, and other topological characteristics are compared with those calculated theoretically. In particular, the molecular electrostatic potential has been extracted and compared with those reported for other estrogen molecules exhibiting different binding affinities to the estrogen receptors (ERα and ERβ).
authors: Department of Chemistry, The University of Toledo , Toledo, Ohio 43606, United States.
authors: Elizabeth A
authors: EA
authors: Zhurova
authors: Department of Chemistry, The University of Toledo , Toledo, Ohio 43606, United States.
authors: Vladimir V
authors: VV
authors: Zhurov
authors: Department of Chemistry, The University of Toledo , Toledo, Ohio 43606, United States.|Department of Physics, Laboratory of Biocrystallography and Computational Molecular Biology, Periyar University , Salem 636 011, India.
authors: Poomani
authors: P
authors: Kumaradhas
authors: Department of Chemistry, The University of Toledo , Toledo, Ohio 43606, United States.
authors: Simone
authors: S
authors: Cenedese
authors: Department of Chemistry, The University of Toledo , Toledo, Ohio 43606, United States.
authors: A Alan
authors: AA
authors: Pinkerton
mesh_terms: D001665:Binding Sites; D004583:Electrons; D004964:Estriol / Q000737:chemistry*; D047628:Estrogen Receptor alpha / Q000737:chemistry*; D047629:Estrogen Receptor beta / Q000737:chemistry*; D004967:Estrogens / Q000737:chemistry*; D006801:Humans; D008968:Molecular Conformation; D011789:Quantum Theory; D055672:Static Electricity; D014961:X-Ray Diffraction
chemical_list: D047628:Estrogen Receptor alpha; D047629:Estrogen Receptor beta; D004967:Estrogens; D004964:Estriol