Cannabidiol as a Potential Anticancer Agent: DFT, Molecular Docking and ADMET Proprieties Evaluation

Soumaya Aissaoui; Halima Hajji; Hanane Zaki; Marwa Alaqarbeh; Samir Chtita; Tahar Lakhlifi; Mohammed Aziz Ajana; Mohammed Bouachrine

著者

Soumaya Aissaoui Biotechnology, Bioresources and Bioinformatics Laboratory, Higher School of Technology-Khenifra, University of Sultan My Slimane, PB 170, Khenifra 54000, Morocco
Halima Hajji Molecular Chemistry and Natural Substances Laboratory, department of chemistry, Faculty of Science, My Ismail University, Meknes, Morocco
Hanane Zaki Biotechnology, Bioresources and Bioinformatics Laboratory, Higher School of Technology-Khenifra, University of Sultan My Slimane, PB 170, Khenifra 54000, Morocco
Marwa Alaqarbeh Laboratory of Chemistry-Biology Applied, National Agricultural Research Center, Al Baqa 19381, Jordan
Samir Chtita Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M’Sik, Hassan II University of Casablanca, Casablanca 7955, Morocco
Tahar Lakhlifi Molecular Chemistry and Natural Substances Laboratory, department of chemistry, Faculty of Science, My Ismail University, Meknes, Morocco
Mohammed Aziz Ajana Molecular Chemistry and Natural Substances Laboratory, department of chemistry, Faculty of Science, My Ismail University, Meknes, Morocco
Mohammed Bouachrine [1]- Biotechnology, Bioresources and Bioinformatics Laboratory, Higher School of Technology-Khenifra, University of Sultan My Slimane, PB 170, Khenifra 54000, Morocco | [2]- Molecular Chemistry and Natural Substances Laboratory, department of chemistry, Faculty of Science, My Ismail University, Meknes, Morocco

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Cannabidiol##common.commaListSeparator## Anticancer##common.commaListSeparator## Molecular docking##common.commaListSeparator## DFT##common.commaListSeparator## ADMET

要旨

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 proprieties. The results of the molecular docking indicate that cannabinol can tested as a potent drug to treat human cancer, given its interactions and significant binding energy up to -8,6 kcal/mol with FAAH protein.