Ajulemic acid (AJA) is a cannabinoid derivative of THC-11-oic acid that shows tremendous promise for therapeutic applications involving chronic pain management, anti-inflammatory, and cell induced apoptosis in certain strains of cancerous cells while showing no psychotropic effects.  Recent studies have indicated that AJA binds with an isotype of the peroxisome proliferator-activated receptor (PPAR), ?.  The structure of the ligand binding domain (LBD) in PPAR? is a crystal structure with a bundle of 13 a-helices and a four-stranded �-sheet, and differs from the other PPAR subtypes by a binding pocket located within its LBD between helices H3 and H6. Mapping of the LBD for AJA of PPAR? along with shape-binding analysis gives information key to acquiring a list of proteins from the Protein Data Bank with similar binding sites to be computationally tested for AJA binding using Sybyl-X from Tripos, Inc.

Computational analysis of ajulemic acid binding sites in PPARγ-similar proteins

243rd National Meeting (2012)

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