High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity
Date of Award
Professor Edwin D. Stevens
Professor Mark Trudell
Professor Steven Rick
Professor Bruce Gibb
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 Ki. 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.
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.
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