Charge Density and Electrostatic Potential Study of 16α,17β-Estriol and the Binding of Estrogen Molecules to the Estrogen Receptors ERα and ERβ

• Published in: The journal of physical chemistry. B Vol. 120; no. 34; pp. 8882 - 8891
• Main Authors: Zhurova, Elizabeth A, Zhurov, Vladimir V, Kumaradhas, Poomani, Cenedese, Simone, Pinkerton, A. Alan
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 01.09.2016
• Subjects: Binding Sites; Electrons; Estriol - chemistry; Estrogen Receptor alpha - chemistry; Estrogen Receptor beta - chemistry; Estrogens - chemistry; Humans; Molecular Conformation; Quantum Theory; Static Electricity; X-Ray Diffraction
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/acs.jpcb.6b05961

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).