Ajulemic acid (AJA) is a synthetic cannabinoid derivative of THC-11-oic acid, a metabolite of THC, the active ingredient in the recreational drug marijuana. It has anti-inflammatory and analgesic properties that would be useful in medicinal research, without the psychotropic effects associated with marijuana. A recent study has determined that AJA binds with an isotope 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. Sybyl7.2 from Tripos, Inc. has been utilized to model the interaction of AJA with PPAR? and the two human cannabinoid receptors. Using the LBD of PPAR?, additional proteins with similar sites using Functional Site Analysis Resources were identified.

Identification of protein-ligand binding profiles for ajulemic acid

239th National Meeting (2010)

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