Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from Vernonia patula with the Cannabinoid Type 1 Receptor

A molecular docking approach was employed to evaluate the binding affinity of six triterpenes, namely epifriedelanol, friedelin, ?-amyrin, ?-amyrin acetate, ?-amyrin and bauerenyl towards cannabinoid type 1 receptor (CB1). Molecular studies showed that epifriedelanol had strongest CB1. dynamics simulation revealed friedelin engaged in stable non-bonding interactions by a pocket close active site on surface CB1 target protein. The studied triterpenes good capacity penetrate blood–brain barrier. These results help provide some evidence justify, at least part, previously reported antinociceptive sedative properties Vernonia patula.