High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity

Author

Steven P. Fournet, University of New OrleansFollow

Date of Award

Fall 12-2013

Degree Type

Dissertation-Restricted

Degree Name

Ph.D.

Degree Program

Chemistry

Department

Chemistry

Major Professor

Professor Edwin D. Stevens

Second Advisor

Professor Mark Trudell

Third Advisor

Professor Steven Rick

Fourth Advisor

Professor Bruce Gibb

Abstract

Abstract

Charge density studies have been conducted on ten CB₁ cannabinoid receptor antagonists via high resolution x-ray crystallography. Bond critical point values and various other properties derived from these studies including the electrostatic potential were analyzed in correlation to the affinity of each compound with the CB₁ receptor. Correlation/anti-correlation was found between several properties and K_i. The data was also interpreted by principal component analysis with three principal components accounting for 85% of the data variation. Data mining was limit due to the low sample count and the requirements set for the inclusion of correlated/anti-correlated variables left fewer variables to analyze. The model presented is left for future interpretation.

Rights

The University of New Orleans and its agents retain the non-exclusive license to archive and make accessible this dissertation or thesis in whole or in part in all forms of media, now or hereafter known. The author retains all other ownership rights to the copyright of the thesis or dissertation.

Recommended Citation

Fournet, Steven P., "High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity" (2013). University of New Orleans Theses and Dissertations. 1737.
https://scholarworks.uno.edu/td/1737