Abstract
Effective treatment choices to the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) are limited because of the absence of effective target-based therapeutics. The main object of the current research was to estimate the antiviral activity of cannabinoids (CBDs) against the human coronavirus SARS-CoV-2. In the presented research work, we performed in silico and in vitro experiments to aid the sighting of lead CBDs for treating the viral infections of SARS-CoV-2. Virtual screening was carried out for interactions between 32 CBDs and the SARS-CoV-2 M pro enzyme. Afterward, in vitro antiviral activity was carried out of five CBDs molecules against SARS-CoV-2. Interestingly, among them, two CBDs molecules namely Δ 9 -tetrahydrocannabinol (IC 50 = 10.25 μM) and cannabidiol (IC 50 = 7.91 μM) were observed to be more potent antiviral molecules against SARS-CoV-2 compared to the reference drugs lopinavir, chloroquine, and remdesivir (IC 50 ranges of 8.16-13.15 μM). These molecules were found to have stable conformations with the active binding pocket of the SARS-CoV-2 M pro by molecular dynamic simulation and density functional theory. Our findings suggest cannabidiol and Δ 9 -tetrahydrocannabinol are possible drugs against human coronavirus that might be used in combination or with other drug molecules to treat COVID-19 patients.
Keywords: Cannabinols; In vitro antiviral assay; SARS-CoV-2 and M(pro) enzyme.
【저자키워드】 Cannabinols, In vitro antiviral assay, SARS-CoV-2 and M(pro) enzyme., 【초록키워드】 Treatment, SARS-CoV-2, viral infection, coronavirus, Chloroquine, Antiviral, Lopinavir, Remdesivir, Virtual screening, drug, in vitro, antiviral activity, in silico, severe acute respiratory syndrome Coronavirus, coronavirus SARS-CoV-2, viral infections, Density functional theory, Severe acute respiratory syndrome, Viral, Research, cannabidiol, molecular, respiratory, cannabinoids, COVID-19 patients, Coronavirus-2, Combination, Interaction, lead, acute respiratory syndrome, acute respiratory syndrome coronavirus, enzyme, M pro, acute respiratory syndrome coronavirus-2, conformation, binding pocket, treat, tetrahydrocannabinol, FIVE, effective, human coronavirus, performed, carried, functional, absence, antiviral molecule, in vitro experiment, the SARS-CoV-2, 【제목키워드】 SARS-CoV-2, in vitro, assessment, cannabinoids, antiviral potency, approach,