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

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

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 affi...

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Main Author: Fournet, Steven P.
Format: Others
Published: ScholarWorks@UNO 2013
Subjects:
Cannabinoid Antagonist
High Resolution X-ray Crystallography
Cannabinoid Affinity
Electrostatic Potential
Quantum Theory of Atoms in Molecules
Medicinal-Pharmaceutical Chemistry
Physical Chemistry
Online Access:http://scholarworks.uno.edu/td/1737
http://scholarworks.uno.edu/cgi/viewcontent.cgi?article=2775&context=td
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spelling ndltd-uno.edu-oai-scholarworks.uno.edu-td-27752016-10-21T17:06:33Z High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity Fournet, Steven P. 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 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. 2013-12-20T08:00:00Z text application/pdf http://scholarworks.uno.edu/td/1737 http://scholarworks.uno.edu/cgi/viewcontent.cgi?article=2775&context=td University of New Orleans Theses and Dissertations ScholarWorks@UNO Cannabinoid Antagonist High Resolution X-ray Crystallography Cannabinoid Affinity Electrostatic Potential Quantum Theory of Atoms in Molecules Medicinal-Pharmaceutical Chemistry Physical Chemistry
collection NDLTD
format Others
sources NDLTD
topic Cannabinoid Antagonist
High Resolution X-ray Crystallography
Cannabinoid Affinity
Electrostatic Potential
Quantum Theory of Atoms in Molecules
Medicinal-Pharmaceutical Chemistry
Physical Chemistry
spellingShingle Cannabinoid Antagonist
High Resolution X-ray Crystallography
Cannabinoid Affinity
Electrostatic Potential
Quantum Theory of Atoms in Molecules
Medicinal-Pharmaceutical Chemistry
Physical Chemistry
Fournet, Steven P.
High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity
description 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 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.
author Fournet, Steven P.
author_facet Fournet, Steven P.
author_sort Fournet, Steven P.
title High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity
title_short High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity
title_full High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity
title_fullStr High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity
title_full_unstemmed High Resolution X-ray Diffraction Analysis of CB1 Receptor Antagonists as a Means to Explore Binding Affinity
title_sort high resolution x-ray diffraction analysis of cb1 receptor antagonists as a means to explore binding affinity
publisher ScholarWorks@UNO
publishDate 2013
url http://scholarworks.uno.edu/td/1737
http://scholarworks.uno.edu/cgi/viewcontent.cgi?article=2775&context=td
work_keys_str_mv AT fournetstevenp highresolutionxraydiffractionanalysisofcb1receptorantagonistsasameanstoexplorebindingaffinity
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