A computergraphic investigation into the pharmacological role of the THC-cannabinoid phenolic moiety.
There has been much debate as to the nature of the cannabinoid-receptor interaction, whether by traditional interpretation or by means of membrane perturbation. Whichever hypothesis is correct, the structural requirements for pharmacological action need determination. Here, we report a computergraphic investigation into the role of the phenolic hydroxyl moiety in such a receptor interaction. It has been determined by molecular mechanics energy calculations and volume map determinations that the proton of the hydroxyl group may be involved in hydrogen bonding at the putative receptor site.
Semus
S F
SF
Division of Biomedical Engineering, Medical College of Virginia, Richmond 23298.
Martin
B R
BR
D003196:Computer Graphics; D003198:Computer Simulation; D013759:Dronabinol / Q000378:metabolism*; D008956:Models, Chemical; D015394:Molecular Structure; D043882:Receptors, Cannabinoid; D011955:Receptors, Drug / Q000378:metabolism*; D013329:Structure-Activity Relationship
D043882:Receptors, Cannabinoid; D011955:Receptors, Drug; D013759:Dronabinol