Screening and Simulation Study of Efficacious Antiviral Cannabinoid Compounds as Potential Agents Against SARS-CoV-2

The proliferation of severe acute respiratory syndrome corona-virus 2 (SARS-CoV-2) and the persistent corona-virus disease 2019 (COVID-19) pandemic emphasize the necessity for novel treatments. Among the diverse pharmacological agents under scrutiny, cannabinoids have garnered attention for their potential antiviral properties. This study utilizes molecular docking and simulation techniques to explore the interaction between cannabinoid drugs and essential SARS-CoV-2 viral proteins to identify potential therapeutic effects. The results suggest favourable binding energies between certain cannabinoid drugs and viral proteins, especially at the active sites of the spike protein. Our computational findings reveal that the ligands Cannabiscitrin and Cannabisin D exhibit the highest binding affinity (approximately -9.11 and –8.84 kcal/mol, respectively) toward the SARS-CoV-2 receptor, while Alacepril displays the lowest affinity (–6.32 kcal/mol) for the SARS-CoV-2 receptor. The findings suggest a potential inhibitory effect of cannabinoid drugs on both viral entry and replication. Furthermore, simulations demonstrate cannabinoid binding to the CB2 receptor, suggesting potential immunomodulatory roles in SARS-CoV-2 infection. This research underscores the promise of cannabinoids as SARS-CoV-2 therapeutic agents, necessitating further validation and clinical exploration.