Measurement of the Electron Density Distribution of Estrogens - A First Step to Advanced Drug Design
Abstract
It has been shown that the development of certain types of cancer can be hormone dependent. Estrogens, such as estradiol, have the ability to bind as ligands to the estrogen receptor in the first of many steps which could result in the activation or repression of genes critical in the mechanism of tumor growth. 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. During the past year, the focus was in completing Task 3, analysis of charge density data sets, for three systems (17beta estradiol-1/2MeOH, l7alpha estradiol-1/2H2O, and l7alpha-estradiol.urea). Data integration techniques have been refined to improve overall data quality and consistency. Topological analysis has been completed, while analysis of the electrostatic potential is nearly complete. initial comparisons have yielded some expected and unexpected results. These will be discussed in the body of the report Continued effort must be made to obtain more quality data of different systems to increase the amount of data we have to reference to.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 01, 2002
- Accession Number
- ADA408115
Entities
People
- A. A. Pinkerton
- Damon A. Parrish
Organizations
- University of Toledo