Abstract
Cannabidiol (CBD) is one among many others identified bioactive cannabinoid derivatives. It is the main component in Cannabis sativum oil and can be applied as potential therapeutic agent. It has not any psychoactive effects such as those caused by tetrahydrocannabinol (THC). The basic difference between CBD and THC is an opened or closed heterocycle ring. A conformational study using quantum chemical calculations was performed to the DFT/B3LYP/6-31G(d,p) level. The high energy barrier values, superior to 20 kcal/ mol, may explain the small ability of the CBD to exhibit psychostimulant effect. This property is controlled by steric hindrance between polar groups and nonpolar moieties. n-Pentyl chain has little influence on conformation of CBD. The conformational search by using a simplified cannabidiol derivative showed that stereo-electronic repulsions are responsible for the limitation on CBD conformations. CBD and THC have the highest lipophilicity values when compared to other agents on central nervous system.
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