Bisabolene compound extracted from cassia fistula and docked as antioxidant and vitamin E alternative predicted drug design

Cis-Z-alpha-bisabolene epoxide (bisabolene) compound is extracted fromCassia fistulaplant bark, which is a medicinal tree that contains many useful drug substances, the compound can act as a drug predictably similar to vitamin E, with the same function as an antioxidant which can act on pregnane X receptor on the body cells. The gas chromatography-mass spectrometry (GC-MS) analysis was used to identify the constituents of the n-hexane extract. Drug Bank was used to find similar compounds. The ID of the pregnane x receptor (PXR) was retrieved from the PDB database. Then the bisabolene ligand was used for docking with the receptor using Swiss Dock. Finally, the Swiss ADME was used to study and predict the pharmacological parameters. It was found that bisabolene can act as an antioxidant and alternative to vitamin E in the pregnane x receptor and with good pharmacological predicted results. When bisabolene is used as an effective ligand with pregnane X receptor alternative to vitamin E, care must be taken because the compound can penetrate the blood-brain barrier (BBB) with a specific amount.