Study of the Anticancer Potential of Cannabidiol Using Computational Methods

In this work, molecular docking was performed to evaluate the anticancer activities of cannabidiol on various targeted proteins. Interactions and significant binding energy prove that cannabidiol can be synthesized and tested as a potent drug that treats all types of human cancer safely. The data obtained highlight the key amino acids involved in the ligand/protein interactions and show that the designed cannabidiol-bound complexes exhibited the best confirmation in the binding site. In addition, a DFT optimization of the geometry and orbital frontier analysis was performed to describe the chemical reactivity of the studied molecule. A pharmacokinetic and bioavailability study in the body was performed by ADMET proprietors. The results of the molecular docking indicate that cannabinol can be tested as a potent drug to treat human cancer, given its interactions and significant binding energy up to -8.6 kcal mol(-1) with FAAH protein.