Measurement of the Electron Density Distribution of Estrogens-A First Step to Advanced Drug Design

Abstract

Estradiol and related compounds bind as ligands to the estrogen receptor initiating biological reactions, which can cause either initiation/progress or inhibition of tumor growth. Slight structural variations in these molecules can change their carcinostatic potentials from agonistic to inhibitory. The principle objective of this proposal is to relate known biological reactions to physical properties such as point charges of atoms and the electrostatic potential. We are obtaining information about these electronic properties of estrogen derivatives from experimental determination of their electron density using high quality single crystal X-ray crystallography. We derived electron density, electrostatic potential and related properties for two estrogen derivatives: 3, 16 alpha, 17 beta-estriol and estrone.

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Document Details

Document Type
Technical Report
Publication Date
Aug 01, 2001
Accession Number
ADA398160

Entities

People

  • Alan A. Pinkerton

Organizations

  • University of Toledo

Tags

Communities of Interest

  • Air Platforms
  • Biomedical

DTIC Thesaurus Topics

  • Atomic Charge
  • Charge Density
  • Chemical Bonds
  • Chemistry
  • Crystal Structure
  • Crystallization
  • Crystallography
  • Crystals
  • Diffraction
  • Electron Density
  • Electrons
  • Geometry
  • Molecules
  • Physical Properties
  • Radiation
  • Single Crystals
  • X Rays

Fields of Study

  • Chemistry

Readers

  • Breast cancer cell signaling and growth regulation.
  • Materials Science and Engineering.
  • Nanocomposite Materials Science

Technology Areas

  • Microelectronics